*******> update.2 Author: Tyler Luchko, David Case Date: June 1, 2016 Programs: 3D-RISM codes in NAB, sander, and rism3d.snglpnt Description: 1) fixes an errors in excess charge for periodic systems that have ions in the solvent 2) renames output lines to more closely match earlier versions 3) fixes bug in the box Volume for non-orthorhombic cells 4) updates test cases to match the new code ----------------------------------------------------------------------------- AmberTools/src/rism/amber_rism_interface.F90 | 105 +++++-------- AmberTools/src/rism/rism3d.snglpnt.nab | 2 + AmberTools/src/rism/rism3d_grid_c.F90 | 5 - AmberTools/test/nab/rism3d.selftest.hnc.out.check | 22 +-- AmberTools/test/nab/rism3d.selftest.kh.out.check | 22 +-- AmberTools/test/nab/rism3d.selftest.pse3.out.check | 22 +-- AmberTools/test/nab/rism3d.snglpnt.2.out.check | 44 ++---- AmberTools/test/nab/rism3d.snglpnt.list.out.check | 44 ++---- AmberTools/test/nab/rism3d.snglpnt.out.check | 44 ++---- AmberTools/test/nab/rismala-mdiis0.out.check | 1 - AmberTools/test/nab/rismala-mdiis1.out.check | 1 - AmberTools/test/nab/rismala-nocut.out.check | 1 - AmberTools/test/nab/rismala-pse1.out.check | 1 - AmberTools/test/nab/rismala.out.check | 1 - AmberTools/test/nab/rismdist.out.check | 2 +- AmberTools/test/nab/rismdmp.out.check | 1 - AmberTools/test/nab/rismhnc.out.check | 1 - AmberTools/test/nab/rismion.noasymp.out.check | 121 +++++++-------- AmberTools/test/nab/rismion.out.check | 118 +++++++------- AmberTools/test/nab/rismion_pse1.out.check | 118 +++++++------- AmberTools/test/nab/rismion_pse3.out.check | 127 ++++++++------- AmberTools/test/nab/rismlist.out.check | 1 - AmberTools/test/nab/rismxmin.out.check | 33 ++-- .../rism3d.periodic/1ahoa/1ahoa.kh.ewald.r3d.save | 20 ++- .../rism3d.periodic/1ahoa/1ahoa.kh.pme.r3d.save | 20 ++- .../test/rism3d.periodic/1ahoa/1ahoao.kh.r3d.save | 20 ++- .../rism3d.periodic/1d23/1d23.kh.ewald.r3d.save | 20 ++- .../test/rism3d.periodic/1d23/1d23.kh.pme.r3d.save | 20 ++- .../test/rism3d.periodic/1d23/1d23.khs.r3d.save | 20 ++- .../2g0r/2g0r_uc_dry.kh_pme.r3d.save | 20 ++- .../rism3d.periodic/2igd/2igd.kh.ewald.r3d.save | 20 ++- .../test/rism3d.periodic/2igd/2igd.kh.pme.r3d.save | 20 ++- .../test/rism3d.periodic/4lzta/4lzta.kh.r3d.save | 18 +-- .../rism3d.periodic/4lzta/4lzta.kh_pme.r3d.save | 18 +-- .../4lzta/4lzta_5.kh.ewald.r3d.save | 18 +-- .../rism3d.periodic/4lzta/4lzta_5.kh.pme.r3d.save | 107 +++++++------ .../rism3d.periodic/PH4+/PH4+.kh.ewald.r3d.save | 18 +-- .../test/rism3d.periodic/PH4+/PH4+.kh.pme.r3d.save | 18 +-- .../PH4+_triclinic.kh.ewald.r3d.save | 18 +-- .../PH4+_triclinic/PH4+_triclinic.kh.pme.r3d.save | 114 +++++++------- .../fav8/fav8_2x2x2.kh.ewald.r3d.save | 18 +-- .../fav8/fav8_2x2x2.kh.pme.r3d.save | 18 +-- .../imidazoleH+/imidazoleH+.kh.ewald.r3d.save | 18 +-- .../imidazoleH+/imidazoleH+.kh.pme.r3d.save | 18 +-- .../scorpion-venom.kh.ewald.r3d.save | 18 +-- .../scorpion-venom/scorpion-venom.kh.pme.r3d.save | 18 +-- test/rism3d/1ahoa/1ahoa.pme.out.save | 20 ++- test/rism3d/2igd/2igd.pme.debug_0.25.out.save | 2 +- test/rism3d/2igd/2igd.pme.debug_0.5.out.save | 2 +- test/rism3d/2igd/2igd.pme.out.save | 29 ++-- test/rism3d/2igd_soln/2igd.out.save | 24 ++- test/rism3d/ala/ala.dist.out.save | 2 +- test/rism3d/ala/ala.hnc.out.save | 35 ++--- test/rism3d/ala/ala.imin5.out.save | 35 ++--- test/rism3d/ala/ala.list.out.save | 35 ++--- test/rism3d/ala/ala.mdiis0.out.save | 46 ++---- test/rism3d/ala/ala.mdiis1.out.save | 46 ++---- test/rism3d/ala/ala.min.out.save | 35 ++--- test/rism3d/ala/ala.out.save | 46 ++---- test/rism3d/ala/ala.pse1.out.save | 35 ++--- test/rism3d/ala/ala.resize.out.save | 90 ++++------- test/rism3d/dev/ala/ala.dist.hnc.out.save | 2 +- test/rism3d/dev/ala/ala.dist.pse3.out.save | 2 +- test/rism3d/dev/ala/ala.min.debug.out.save | 2 +- test/rism3d/dev/corrections/PH4+/PH4+-hnc.out.save | 24 ++- test/rism3d/dev/corrections/PH4+/PH4+-kh.out.save | 24 ++- .../rism3d/dev/corrections/PH4+/PH4+-pse3.out.save | 24 ++- .../cyclohexane/cyclohexane-hnc.out.save | 24 ++- .../cyclohexane/cyclohexane-kh.out.save | 24 ++- .../cyclohexane/cyclohexane-pse3.out.save | 24 ++- .../imidazoleH+/imidazoleH+-hnc.out.save | 24 ++- .../imidazoleH+/imidazoleH+-kh.out.save | 24 ++- .../imidazoleH+/imidazoleH+-pse3.out.save | 24 ++- .../dev/corrections/methane/methane-hnc.out.save | 24 ++- .../dev/corrections/methane/methane-kh.out.save | 24 ++- .../dev/corrections/methane/methane-pse3.out.save | 24 ++- test/rism3d/phosphate/ph1-nacl.out.save | 172 ++++++++++----------- test/rism3d/phosphate/ph1-nacl.pse1.out.save | 108 ++++++------- test/rism3d/phosphate/ph1-nacl.pse3.out.save | 112 +++++++------- test/rism3d/phosphate/ph1.out.save | 13 +- test/rism3d/phosphate/ph1.pse1.out.save | 13 +- test/rism3d/phosphate/ph1.pse3.out.save | 13 +- test/rism3d/phosphate/ph10-nacl.out.save | 13 +- test/rism3d/phosphate/ph10.out.save | 13 +- test/rism3d/phosphate/ph2.out.save | 13 +- test/rism3d/phosphate/ph20.out.save | 13 +- 86 files changed, 1177 insertions(+), 1536 deletions(-) diff --git AmberTools/src/rism/amber_rism_interface.F90 AmberTools/src/rism/amber_rism_interface.F90 index b39712a..b7f3c21 100644 --- AmberTools/src/rism/amber_rism_interface.F90 +++ AmberTools/src/rism/amber_rism_interface.F90 @@ -77,13 +77,11 @@ module rismthermo_c !> Partial molar volume temperature derivative. _REAL_, pointer :: partialMolarVolume_dT => NULL() !> Total number of particles. - _REAL_, pointer :: totalParticles(:) => NULL() - !> Total number of particles after asymptotic TCF correction. - _REAL_, pointer :: totalParticlesCorrected(:) => NULL() + _REAL_, pointer :: totalParticlesBox(:) => NULL() !> Excess number of particles. - _REAL_, pointer :: excessParticles(:) => NULL() + _REAL_, pointer :: excessParticlesBox(:) => NULL() !> Excess number of particles after asymptotic TCF correction. - _REAL_, pointer :: excessParticlesCorrected(:) => NULL() + _REAL_, pointer :: excessParticles(:) => NULL() !> Temperature derivative of the excess number of particles. _REAL_, pointer :: excessParticles_dT(:) => NULL() !> Kirkwood-Buff integral (a.k.a. total correlation function @@ -154,7 +152,7 @@ contains #endif /*MPI*/ ! Setup memory space. - this%mpi_buffer => safemem_realloc(this%mpi_buffer, 14*nsite + 6) + this%mpi_buffer => safemem_realloc(this%mpi_buffer, 13*nsite + 6) ! Initialize for case that some values are not calculated. call rismthermo_reset(this) #if !defined( USE_MPI_IN_PLACE) && defined( MPI ) @@ -166,21 +164,20 @@ contains this%solventPotentialEnergy => this%mpi_buffer(2*nsite + 1:3*nsite) this%solvationEnergy => this%mpi_buffer(3*nsite + 1:4*nsite) this%solvationEnergyGF => this%mpi_buffer(4*nsite + 1:5*nsite) - this%excessParticles => this%mpi_buffer(5*nsite + 1:6*nsite) + this%excessParticlesBox => this%mpi_buffer(5*nsite + 1:6*nsite) this%excessParticles_dT => this%mpi_buffer(6*nsite + 1:7*nsite) this%kirkwoodBuff => this%mpi_buffer(7*nsite + 1:8*nsite) this%kirkwoodBuff_dT => this%mpi_buffer(8*nsite + 1:9*nsite) this%DCFintegral => this%mpi_buffer(9*nsite + 1:10*nsite) this%DCFintegral_dT => this%mpi_buffer(10*nsite + 1:11*nsite) - this%totalParticles => this%mpi_buffer(11*nsite + 1:12*nsite) - this%excessParticlesCorrected => this%mpi_buffer(12*nsite + 1:13*nsite) - this%totalParticlesCorrected => this%mpi_buffer(13*nsite + 1:14*nsite) - this%excessChemicalPotentialPCPLUS => this%mpi_buffer(14*nsite + 1) - this%solvationEnergyPCPLUS => this%mpi_buffer(14*nsite + 2) - this%excessChemicalPotentialUC => this%mpi_buffer(14*nsite + 3) - this%solvationEnergyUC => this%mpi_buffer(14*nsite + 4) - this%partialMolarVolume => this%mpi_buffer(14*nsite + 5) - this%partialMolarVolume_dT => this%mpi_buffer(14*nsite + 6) + this%totalParticlesBox => this%mpi_buffer(11*nsite + 1:12*nsite) + this%excessParticles => this%mpi_buffer(12*nsite + 1:13*nsite) + this%excessChemicalPotentialPCPLUS => this%mpi_buffer(13*nsite + 1) + this%solvationEnergyPCPLUS => this%mpi_buffer(13*nsite + 2) + this%excessChemicalPotentialUC => this%mpi_buffer(13*nsite + 3) + this%solvationEnergyUC => this%mpi_buffer(13*nsite + 4) + this%partialMolarVolume => this%mpi_buffer(13*nsite + 5) + this%partialMolarVolume_dT => this%mpi_buffer(13*nsite + 6) end subroutine rismthermo_new @@ -288,10 +285,9 @@ contains nullify(this%solvationEnergyUC) nullify(this%partialMolarVolume) nullify(this%partialMolarVolume_dT) + nullify(this%excessParticlesBox) + nullify(this%totalParticlesBox) nullify(this%excessParticles) - nullify(this%totalParticles) - nullify(this%totalParticlesCorrected) - nullify(this%excessParticlesCorrected) nullify(this%excessParticles_dT) nullify(this%kirkwoodBuff) nullify(this%kirkwoodBuff_dT) @@ -1668,15 +1664,13 @@ contains end if rismthermo%solventPotentialEnergy = rism3d_solventPotEne(rism_3d) * KB * rism_3d%solvent%temperature rismthermo%partialMolarVolume = rism3d_partialMolarVolume(rism_3d) - rismthermo%excessParticles = rism3d_excessParticles(rism_3d, .false.) - rismthermo%totalParticles = (rismthermo%excessParticles / rism_3d%solvent%density & + rismthermo%excessParticlesBox = rism3d_excessParticles(rism_3d, .false.) + rismthermo%totalParticlesBox = rismthermo%excessParticlesBox & + rism_3d%grid%voxelVolume & - * rism_3d%grid%totalLocalPointsR) * rism_3d%solvent%density + * rism_3d%grid%totalLocalPointsR * rism_3d%solvent%density + ! this is the local volume for the MPI process. if (.not. rism_3d%periodic) then - rismthermo%excessParticlesCorrected = rism3d_excessParticles(rism_3d, .true.) - rismthermo%totalParticlesCorrected = (rismthermo%excessParticles / rism_3d%solvent%density & - + rism_3d%grid%voxelVolume & - * rism_3d%grid%totalLocalPointsR) * rism_3d%solvent%density + rismthermo%excessParticles = rism3d_excessParticles(rism_3d, .true.) end if rismthermo%kirkwoodBuff = rism3d_kirkwoodbuff(rism_3d, rismprm%asympCorr) rismthermo%DCFintegral = rism3d_DCFintegral(rism_3d) @@ -1853,22 +1847,18 @@ contains ! Thermodynamic properties not related to free energy. call thermo_print_descr_line('rism_partialMolarVolume', '[A^3]', 'PMV', '', & rism_3d%solvent%atomName, 0) - call thermo_print_descr_line('rism_totalParticles', '[#]', '', 'TotalNum_', & + call thermo_print_descr_line('rism_totalParticlesBox', '[#]', '', 'TotalNum_', & rism_3d%solvent%atomName, rism_3d%solvent%numAtomTypes) - call thermo_print_descr_line('rism_totalCharge', '[e]', 'Total', 'TotalChg_', & + call thermo_print_descr_line('rism_totalChargeBox', '[e]', 'Total', 'TotalChg_', & rism_3d%solvent%atomName, rism_3d%solvent%numAtomTypes) - call thermo_print_descr_line('rism_excessParticles', '[#]', '', 'ExNum_', & + call thermo_print_descr_line('rism_excessParticlesBox', '[#]', '', 'ExNum_', & rism_3d%solvent%atomName, rism_3d%solvent%numAtomTypes) - call thermo_print_descr_line('rism_excessCharge', '[e]', 'Total', 'ExChg_', & + call thermo_print_descr_line('rism_excessChargeBox', '[e]', 'Total', 'ExChg_', & rism_3d%solvent%atomName, rism_3d%solvent%numAtomTypes) if (.not. rism_3d%periodic) then - call thermo_print_descr_line('rism_totalParticlesCorrected', '[#]', '', 'TotalNum_', & - rism_3d%solvent%atomName, rism_3d%solvent%numAtomTypes) - call thermo_print_descr_line('rism_totalChargeCorrected', '[e]', 'Total', 'TotalChg_', & + call thermo_print_descr_line('rism_excessParticles', '[#]', '', 'ExNum_', & rism_3d%solvent%atomName, rism_3d%solvent%numAtomTypes) - call thermo_print_descr_line('rism_excessParticlesCorrected', '[#]', '', 'ExNum_', & - rism_3d%solvent%atomName, rism_3d%solvent%numAtomTypes) - call thermo_print_descr_line('rism_excessChargeCorrected', '[e]', 'Total', 'ExChg_', & + call thermo_print_descr_line('rism_excessCharge', '[e]', 'Total', 'ExChg_', & rism_3d%solvent%atomName, rism_3d%solvent%numAtomTypes) end if call thermo_print_descr_line('rism_KirkwoodBuff', '[A^3]', '', 'KB_', & @@ -2098,44 +2088,29 @@ contains ! Non-free energy-based properties. call thermo_print_results_line('rism_partialMolarVolume', & rismthermo%partialMolarVolume, (/1d0/), 0) - call thermo_print_results_line('rism_bulkCharge', & - sum(rism_3d%solvent%density * rism_3d%solvent%charge) & - * sqrt((KB * rism_3d%solvent%temperature) / COULOMB_CONST_E), & - rism_3d%solvent%density * rism_3d%solvent%charge & - * sqrt((KB * rism_3d%solvent%temperature) / COULOMB_CONST_E), & + call thermo_print_results_line('rism_totalParticlesBox', & + HUGE(1d0), rismthermo%totalParticlesBox, & rism_3d%solvent%numAtomTypes) - call thermo_print_results_line('rism_totalParticles', & - HUGE(1d0), rismthermo%totalParticles, & - rism_3d%solvent%numAtomTypes) - call thermo_print_results_line('rism_totalCharge', & - sum(rismthermo%totalParticles * rism_3d%solvent%charge) & + call thermo_print_results_line('rism_totalChargeBox', & + sum(rismthermo%totalParticlesBox * rism_3d%solvent%charge) & * sqrt((KB * rism_3d%solvent%temperature) / COULOMB_CONST_E), & - rismthermo%totalParticles * rism_3d%solvent%charge & + rismthermo%totalParticlesBox * rism_3d%solvent%charge & * sqrt((KB * rism_3d%solvent%temperature) / COULOMB_CONST_E), & rism_3d%solvent%numAtomTypes) - call thermo_print_results_line('rism_excessParticles', & - HUGE(1d0), rismthermo%excessParticles, rism_3d%solvent%numAtomTypes) - call thermo_print_results_line('rism_excessCharge', & - sum(rismthermo%excessParticles * rism_3d%solvent%charge) & + call thermo_print_results_line('rism_excessParticlesBox', & + HUGE(1d0), rismthermo%excessParticlesBox, rism_3d%solvent%numAtomTypes) + call thermo_print_results_line('rism_excessChargeBox', & + sum(rismthermo%excessParticlesBox * rism_3d%solvent%charge) & * sqrt((KB * rism_3d%solvent%temperature) / COULOMB_CONST_E), & - rismthermo%excessParticles * rism_3d%solvent%charge & + rismthermo%excessParticlesBox * rism_3d%solvent%charge & * sqrt((KB * rism_3d%solvent%temperature) / COULOMB_CONST_E), & rism_3d%solvent%numAtomTypes) if (.not. rism_3d%periodic) then - call thermo_print_results_line('rism_totalParticlesCorrected', & - HUGE(1d0), rismthermo%totalParticlesCorrected, & - rism_3d%solvent%numAtomTypes) - call thermo_print_results_line('rism_totalChargeCorrected', & - sum(rismthermo%totalParticlesCorrected * rism_3d%solvent%charge) & - * sqrt((KB * rism_3d%solvent%temperature) / COULOMB_CONST_E), & - rismthermo%totalParticles * rism_3d%solvent%charge & - * sqrt((KB * rism_3d%solvent%temperature) / COULOMB_CONST_E), & - rism_3d%solvent%numAtomTypes) - call thermo_print_results_line('rism_excessParticlesCorrected', & - HUGE(1d0), rismthermo%excessParticlesCorrected, & + call thermo_print_results_line('rism_excessParticles', & + HUGE(1d0), rismthermo%excessParticles, & rism_3d%solvent%numAtomTypes) - call thermo_print_results_line('rism_excessChargeCorrected', & - sum(rismthermo%excessParticlesCorrected * rism_3d%solvent%charge) & + call thermo_print_results_line('rism_excessCharge', & + sum(rismthermo%excessParticles * rism_3d%solvent%charge) & * sqrt((KB * rism_3d%solvent%temperature) / COULOMB_CONST_E), & rismthermo%excessParticles * rism_3d%solvent%charge & * sqrt((KB * rism_3d%solvent%temperature) / COULOMB_CONST_E), & diff --git AmberTools/src/rism/rism3d.snglpnt.nab AmberTools/src/rism/rism3d.snglpnt.nab index cec00e0..2e25021 100644 --- AmberTools/src/rism/rism3d.snglpnt.nab +++ AmberTools/src/rism/rism3d.snglpnt.nab @@ -187,6 +187,7 @@ int printOptions(struct mdOptions mdOpt, struct rismOptions rismOpt) { fprintf(stderr,"%-20s %s\n", "--entropyUC", rismOpt.entropyUC); fprintf(stderr,"%-20s %s\n", "--potUV", rismOpt.potUV); fprintf(stderr,"%-20s %s\n", "--volfmt", rismOpt.volfmt); + fprintf(stderr,"%-20s %s\n", "--periodic", rismOpt.periodic); fprintf(stderr,"%-20s %s\n", "--closure", closure[1]); fprintf(stderr,"%-20s %d\n", "--closureorder", rismOpt.closureOrder); fprintf(stderr,"%-20s %i\n", "--asympcorr", rismOpt.asympcorr); @@ -250,6 +251,7 @@ int usage() { fprintf(stderr," %s [--entropyUC entropyUC_rootname]\n",empty); fprintf(stderr," %s [--potUV potUV_rootname]\n",empty); fprintf(stderr," %s [--volfmt volume_format]\n",empty); + fprintf(stderr," %s [--periodic pme|ewald]\n",empty); fprintf(stderr," %s [--closure kh|hnc|pse(1|2|...)[ closure2[ ...]]]\n",empty); fprintf(stderr," %s [--[no]asympcorr] [--buffer distance] [--solvcut distance]\n",empty); fprintf(stderr," %s [--grdspc dx,dy,dz] [--ng nx,ny,nz] [-solvbox lx,ly,lz]\n",empty); diff --git AmberTools/src/rism/rism3d_grid_c.F90 AmberTools/src/rism/rism3d_grid_c.F90 index 3271e9f..989f5d2 100644 --- AmberTools/src/rism/rism3d_grid_c.F90 +++ AmberTools/src/rism/rism3d_grid_c.F90 @@ -284,15 +284,10 @@ contains this%boxVolume = dot_product( & & cross((this%unitCellVectorsR(1,:)), (this%unitCellVectorsR(2,:))), & & this%unitCellVectorsR(3,:)) - this%boxVolume = product(this%boxLength) this%voxelVolume = dot_product( & & cross((this%voxelVectorsR(1,:)), (this%voxelVectorsR(2,:))), & & this%voxelVectorsR(3,:)) - ! this%voxelVolume = dot_product( & - ! & cross((this%unitCellUnitVectorsR(1,:) * this%spacing(1)), & - ! & (this%unitCellUnitVectorsR(2,:) * this%spacing(2))), & - ! & this%unitCellUnitVectorsR(3,:) * this%spacing(3)) else this%boxVolume = product(this%boxLength) this%voxelVolume = product(this%spacing) diff --git AmberTools/test/nab/rism3d.selftest.hnc.out.check AmberTools/test/nab/rism3d.selftest.hnc.out.check index 85c1860..86784fc 100644 --- AmberTools/test/nab/rism3d.selftest.hnc.out.check +++ AmberTools/test/nab/rism3d.selftest.hnc.out.check @@ -49,14 +49,12 @@ ACE |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_excessParticles [#] ExNum_O ExNum_H1 |rism_excessCharge [e] Total ExChg_O ExChg_H1 -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 |rism_-TS [kcal/mol] Total -TS_O -TS_H1 @@ -150,15 +148,12 @@ rism_excessChemicalPotentialPCPLUS -1.07191853E+001 rism_excessChemicalPotentialUC -3.98584956E+000 rism_solventPotentialEnergy -2.24651902E+001 1.01181046E+001 -3.25832948E+001 rism_partialMolarVolume 1.61201269E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08587235E+003 2.17174346E+003 -rism_totalCharge -5.25068665E-004 -9.20385406E+002 9.20384881E+002 +rism_totalParticlesBox 1.08587235E+003 2.17174346E+003 +rism_totalChargeBox -5.25068665E-004 -9.20385406E+002 9.20384881E+002 +rism_excessParticlesBox -5.30228063E+000 -1.06058002E+001 +rism_excessChargeBox -5.25068665E-004 4.49421307E+000 -4.49473814E+000 rism_excessParticles -5.30228063E+000 -1.06058002E+001 rism_excessCharge -5.25068665E-004 4.49421307E+000 -4.49473814E+000 -rism_totalParticlesCorrected 1.08587235E+003 2.17174346E+003 -rism_totalChargeCorrected -5.25068665E-004 -9.20385406E+002 9.20384881E+002 -rism_excessParticlesCorrected -5.30228063E+000 -1.06058002E+001 -rism_excessChargeCorrected -5.25068665E-004 4.49421307E+000 -4.49473814E+000 rism_KirkwoodBuff -1.59227613E+002 -1.59246216E+002 rism_DCFintegral -6.73677223E+003 2.14110834E+003 rism_-TS 3.97024884E+001 2.76824828E+001 1.20200057E+001 @@ -285,4 +280,3 @@ Finished MME | Other 0.001 ( 0.13%) | 3D-RISM 0.631 ( 85.91%) |3D-RISM Total 0.734 (100.00%) - diff --git AmberTools/test/nab/rism3d.selftest.kh.out.check AmberTools/test/nab/rism3d.selftest.kh.out.check index ab826b6..8db6e47 100644 --- AmberTools/test/nab/rism3d.selftest.kh.out.check +++ AmberTools/test/nab/rism3d.selftest.kh.out.check @@ -49,14 +49,12 @@ ACE |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_excessParticles [#] ExNum_O ExNum_H1 |rism_excessCharge [e] Total ExChg_O ExChg_H1 -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 |rism_-TS [kcal/mol] Total -TS_O -TS_H1 @@ -150,15 +148,12 @@ rism_excessChemicalPotentialPCPLUS -1.36918048E+001 rism_excessChemicalPotentialUC -1.14755695E+001 rism_solventPotentialEnergy -2.09820691E+001 1.00822450E+001 -3.10643141E+001 rism_partialMolarVolume 1.93943138E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08477459E+003 2.16956770E+003 -rism_totalCharge 7.85061128E-003 -9.19454943E+002 9.19462793E+002 +rism_totalParticlesBox 1.08477459E+003 2.16956770E+003 +rism_totalChargeBox 7.85061128E-003 -9.19454943E+002 9.19462793E+002 +rism_excessParticlesBox -6.40004303E+000 -1.27815617E+001 +rism_excessChargeBox 7.85061128E-003 5.42467648E+000 -5.41682587E+000 rism_excessParticles -6.40004303E+000 -1.27815617E+001 rism_excessCharge 7.85061128E-003 5.42467648E+000 -5.41682587E+000 -rism_totalParticlesCorrected 1.08477459E+003 2.16956770E+003 -rism_totalChargeCorrected 7.85061128E-003 -9.19454943E+002 9.19462793E+002 -rism_excessParticlesCorrected -6.40004303E+000 -1.27815617E+001 -rism_excessChargeCorrected 7.85061128E-003 5.42467648E+000 -5.41682587E+000 rism_KirkwoodBuff -1.92193443E+002 -1.91915300E+002 rism_DCFintegral -7.06792770E+003 2.05436184E+003 rism_-TS 3.99039043E+001 2.89799930E+001 1.09239113E+001 @@ -285,4 +280,3 @@ Finished MME | Other 0.001 ( 0.16%) | 3D-RISM 0.553 ( 83.62%) |3D-RISM Total 0.661 (100.00%) - diff --git AmberTools/test/nab/rism3d.selftest.pse3.out.check AmberTools/test/nab/rism3d.selftest.pse3.out.check index 270fe22..8526fa3 100644 --- AmberTools/test/nab/rism3d.selftest.pse3.out.check +++ AmberTools/test/nab/rism3d.selftest.pse3.out.check @@ -50,14 +50,12 @@ ACE |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_excessParticles [#] ExNum_O ExNum_H1 |rism_excessCharge [e] Total ExChg_O ExChg_H1 -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 |rism_-TS [kcal/mol] Total -TS_O -TS_H1 @@ -151,15 +149,12 @@ rism_excessChemicalPotentialPCPLUS -1.09430235E+001 rism_excessChemicalPotentialUC -4.13025639E+000 rism_solventPotentialEnergy -2.23736541E+001 1.01273113E+001 -3.25009654E+001 rism_partialMolarVolume 1.63402567E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08579468E+003 2.17160096E+003 -rism_totalCharge 4.92069763E-003 -9.20319568E+002 9.20324489E+002 +rism_totalParticlesBox 1.08579468E+003 2.17160096E+003 +rism_totalChargeBox 4.92069763E-003 -9.20319568E+002 9.20324489E+002 +rism_excessParticlesBox -5.37995630E+000 -1.07483017E+001 +rism_excessChargeBox 4.92069763E-003 4.56005096E+000 -4.55513027E+000 rism_excessParticles -5.37995630E+000 -1.07483017E+001 rism_excessCharge 4.92069763E-003 4.56005096E+000 -4.55513027E+000 -rism_totalParticlesCorrected 1.08579468E+003 2.17160096E+003 -rism_totalChargeCorrected 4.92069763E-003 -9.20319568E+002 9.20324489E+002 -rism_excessParticlesCorrected -5.37995630E+000 -1.07483017E+001 -rism_excessChargeCorrected 4.92069763E-003 4.56005096E+000 -4.55513027E+000 rism_KirkwoodBuff -1.61560215E+002 -1.61385877E+002 rism_DCFintegral -6.74136742E+003 2.12644170E+003 rism_-TS 3.96714328E+001 2.76947397E+001 1.19766931E+001 @@ -286,4 +281,3 @@ Finished MME | Other 0.001 ( 0.11%) | 3D-RISM 0.670 ( 86.76%) |3D-RISM Total 0.772 (100.00%) - diff --git AmberTools/test/nab/rism3d.snglpnt.2.out.check AmberTools/test/nab/rism3d.snglpnt.2.out.check index 3d381cf..87abb21 100644 --- AmberTools/test/nab/rism3d.snglpnt.2.out.check +++ AmberTools/test/nab/rism3d.snglpnt.2.out.check @@ -48,14 +48,12 @@ ACE |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_excessParticles [#] ExNum_O ExNum_H1 |rism_excessCharge [e] Total ExChg_O ExChg_H1 -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -74,15 +72,12 @@ rism_excessChemicalPotential 1.69658125E+001 7.99231609E+001 -6.295 rism_excessChemicalPotentialUC -1.23838867E+001 rism_solventPotentialEnergy -2.18090716E+001 7.60589717E+000 -2.94149688E+001 rism_partialMolarVolume 1.95143926E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 5.97762322E+002 1.19552342E+003 -rism_totalCharge -5.17568775E-004 -5.06663345E+002 5.06662827E+002 +rism_totalParticlesBox 5.97762322E+002 1.19552342E+003 +rism_totalChargeBox -5.17568775E-004 -5.06663345E+002 5.06662827E+002 +rism_excessParticlesBox -6.43300677E+000 -1.28672348E+001 +rism_excessChargeBox -5.17568775E-004 5.45261654E+000 -5.45313411E+000 rism_excessParticles -6.43300677E+000 -1.28672348E+001 rism_excessCharge -5.17568775E-004 5.45261654E+000 -5.45313411E+000 -rism_totalParticlesCorrected 5.97762322E+002 1.19552342E+003 -rism_totalChargeCorrected -5.17568775E-004 -5.06663345E+002 5.06662827E+002 -rism_excessParticlesCorrected -6.43300677E+000 -1.28672348E+001 -rism_excessChargeCorrected -5.17568775E-004 5.45261654E+000 -5.45313411E+000 rism_KirkwoodBuff -1.93183345E+002 -1.93201682E+002 rism_DCFintegral -6.91336978E+003 1.96782904E+003 @@ -93,15 +88,12 @@ rism_excessChemicalPotential 1.69132419E+001 7.99137052E+001 -6.300 rism_excessChemicalPotentialUC -1.24239826E+001 rism_solventPotentialEnergy -2.18550236E+001 7.59124567E+000 -2.94462692E+001 rism_partialMolarVolume 1.95060660E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 5.97764687E+002 1.19552932E+003 -rism_totalCharge -2.23602359E-005 -5.06665349E+002 5.06665327E+002 +rism_totalParticlesBox 5.97764687E+002 1.19552932E+003 +rism_totalChargeBox -2.23602359E-005 -5.06665349E+002 5.06665327E+002 +rism_excessParticlesBox -6.43064187E+000 -1.28613365E+001 +rism_excessChargeBox -2.23602359E-005 5.45061205E+000 -5.45063441E+000 rism_excessParticles -6.43064187E+000 -1.28613365E+001 rism_excessCharge -2.23602359E-005 5.45061205E+000 -5.45063441E+000 -rism_totalParticlesCorrected 5.97764687E+002 1.19552932E+003 -rism_totalChargeCorrected -2.23602359E-005 -5.06665349E+002 5.06665327E+002 -rism_excessParticlesCorrected -6.43064187E+000 -1.28613365E+001 -rism_excessChargeCorrected -2.23602359E-005 5.45061205E+000 -5.45063441E+000 rism_KirkwoodBuff -1.93112327E+002 -1.93113119E+002 rism_DCFintegral -6.91336607E+003 1.96846888E+003 @@ -112,15 +104,12 @@ rism_excessChemicalPotential 1.68525758E+001 7.99811274E+001 -6.312 rism_excessChemicalPotentialUC -1.24743333E+001 rism_solventPotentialEnergy -2.19058582E+001 7.61582408E+000 -2.95216822E+001 rism_partialMolarVolume 1.94991807E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 5.97766642E+002 1.19553432E+003 -rism_totalCharge 4.36864052E-004 -5.06667006E+002 5.06667443E+002 +rism_totalParticlesBox 5.97766642E+002 1.19553432E+003 +rism_totalChargeBox 4.36864052E-004 -5.06667006E+002 5.06667443E+002 +rism_excessParticlesBox -6.42868642E+000 -1.28563420E+001 +rism_excessChargeBox 4.36864052E-004 5.44895462E+000 -5.44851775E+000 rism_excessParticles -6.42868642E+000 -1.28563420E+001 rism_excessCharge 4.36864052E-004 5.44895462E+000 -5.44851775E+000 -rism_totalParticlesCorrected 5.97766642E+002 1.19553432E+003 -rism_totalChargeCorrected 4.36864052E-004 -5.06667006E+002 5.06667443E+002 -rism_excessParticlesCorrected -6.42868642E+000 -1.28563420E+001 -rism_excessChargeCorrected 4.36864052E-004 5.44895462E+000 -5.44851775E+000 rism_KirkwoodBuff -1.93053605E+002 -1.93038127E+002 rism_DCFintegral -6.91767513E+003 1.97115402E+003 @@ -181,4 +170,3 @@ rism_DCFintegral -6.91767513E+003 1.971 | Solve 3D-RISM 4.104 ( 99.03%) | 3D-RISM 4.144 ( 78.54%) |3D-RISM Total 5.276 (100.00%) - diff --git AmberTools/test/nab/rism3d.snglpnt.list.out.check AmberTools/test/nab/rism3d.snglpnt.list.out.check index 92ec9bc..7251c92 100644 --- AmberTools/test/nab/rism3d.snglpnt.list.out.check +++ AmberTools/test/nab/rism3d.snglpnt.list.out.check @@ -49,14 +49,12 @@ ACE |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_excessParticles [#] ExNum_O ExNum_H1 |rism_excessCharge [e] Total ExChg_O ExChg_H1 -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 |rism_polarExcessChemicalPotential [kcal/mol] Total polar_O polar_H1 @@ -124,15 +122,12 @@ rism_excessChemicalPotentialPCPLUS -1.07291026E+001 rism_excessChemicalPotentialUC -8.90669570E+000 rism_solventPotentialEnergy -2.24827248E+001 1.01144225E+001 -3.25971473E+001 rism_partialMolarVolume 1.61159936E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08587290E+003 2.17174575E+003 -rism_totalCharge -1.92574880E-005 -9.20385870E+002 9.20385851E+002 +rism_totalParticlesBox 1.08587290E+003 2.17174575E+003 +rism_totalChargeBox -1.92574880E-005 -9.20385870E+002 9.20385851E+002 +rism_excessParticlesBox -5.30173347E+000 -1.06035124E+001 +rism_excessChargeBox -1.92574881E-005 4.49374930E+000 -4.49376855E+000 rism_excessParticles -5.30173347E+000 -1.06035124E+001 rism_excessCharge -1.92574881E-005 4.49374930E+000 -4.49376855E+000 -rism_totalParticlesCorrected 1.08587290E+003 2.17174575E+003 -rism_totalChargeCorrected -1.92574880E-005 -9.20385870E+002 9.20385851E+002 -rism_excessParticlesCorrected -5.30173347E+000 -1.06035124E+001 -rism_excessChargeCorrected -1.92574881E-005 4.49374930E+000 -4.49376855E+000 rism_KirkwoodBuff -1.59211181E+002 -1.59211864E+002 rism_DCFintegral -6.73627767E+003 2.14117960E+003 rism_polarExcessChemicalPotential -1.46383181E+001 4.21628134E+001 -5.68011315E+001 @@ -168,15 +163,12 @@ rism_excessChemicalPotentialPCPLUS -1.07588917E+001 rism_excessChemicalPotentialUC -8.93739788E+000 rism_solventPotentialEnergy -2.25142089E+001 1.01120249E+001 -3.26262338E+001 rism_partialMolarVolume 1.61083935E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08587534E+003 2.17175090E+003 -rism_totalCharge 8.85097009E-005 -9.20387943E+002 9.20388031E+002 +rism_totalParticlesBox 1.08587534E+003 2.17175090E+003 +rism_totalChargeBox 8.85097009E-005 -9.20387943E+002 9.20388031E+002 +rism_excessParticlesBox -5.29928796E+000 -1.05983671E+001 +rism_excessChargeBox 8.85097010E-005 4.49167648E+000 -4.49158797E+000 rism_excessParticles -5.29928796E+000 -1.05983671E+001 rism_excessCharge 8.85097010E-005 4.49167648E+000 -4.49158797E+000 -rism_totalParticlesCorrected 1.08587534E+003 2.17175090E+003 -rism_totalChargeCorrected 8.85097009E-005 -9.20387943E+002 9.20388031E+002 -rism_excessParticlesCorrected -5.29928796E+000 -1.05983671E+001 -rism_excessChargeCorrected 8.85097010E-005 4.49167648E+000 -4.49158797E+000 rism_KirkwoodBuff -1.59137743E+002 -1.59134607E+002 rism_DCFintegral -6.73775009E+003 2.14250150E+003 rism_polarExcessChemicalPotential -1.46678921E+001 4.21872035E+001 -5.68550957E+001 @@ -212,15 +204,12 @@ rism_excessChemicalPotentialPCPLUS -1.08023498E+001 rism_excessChemicalPotentialUC -8.98191735E+000 rism_solventPotentialEnergy -2.25593191E+001 1.01151402E+001 -3.26744593E+001 rism_partialMolarVolume 1.60995579E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08587831E+003 2.17175675E+003 -rism_totalCharge 5.13380745E-005 -9.20390460E+002 9.20390512E+002 +rism_totalParticlesBox 1.08587831E+003 2.17175675E+003 +rism_totalChargeBox 5.13380745E-005 -9.20390460E+002 9.20390512E+002 +rism_excessParticlesBox -5.29631800E+000 -1.05925149E+001 +rism_excessChargeBox 5.13380746E-005 4.48915914E+000 -4.48910780E+000 rism_excessParticles -5.29631800E+000 -1.05925149E+001 rism_excessCharge 5.13380746E-005 4.48915914E+000 -4.48910780E+000 -rism_totalParticlesCorrected 1.08587831E+003 2.17175675E+003 -rism_totalChargeCorrected 5.13380745E-005 -9.20390460E+002 9.20390512E+002 -rism_excessParticlesCorrected -5.29631800E+000 -1.05925149E+001 -rism_excessChargeCorrected 5.13380746E-005 4.48915914E+000 -4.48910780E+000 rism_KirkwoodBuff -1.59048555E+002 -1.59046736E+002 rism_DCFintegral -6.74222226E+003 2.14541850E+003 rism_polarExcessChemicalPotential -1.47109492E+001 4.22485125E+001 -5.69594618E+001 @@ -298,4 +287,3 @@ rism_apolarDCFintegral -4.22438053E+003 8.150 | Solve 3D-RISM 2.480 ( 99.36%) | 3D-RISM 2.496 ( 95.12%) |3D-RISM Total 2.624 (100.00%) - diff --git AmberTools/test/nab/rism3d.snglpnt.out.check AmberTools/test/nab/rism3d.snglpnt.out.check index 0f10fd1..801961a 100644 --- AmberTools/test/nab/rism3d.snglpnt.out.check +++ AmberTools/test/nab/rism3d.snglpnt.out.check @@ -50,14 +50,12 @@ ACE |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_excessParticles [#] ExNum_O ExNum_H1 |rism_excessCharge [e] Total ExChg_O ExChg_H1 -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 |rism_-TS [kcal/mol] Total -TS_O -TS_H1 @@ -132,15 +130,12 @@ rism_excessChemicalPotentialPCPLUS -1.48416086E+001 rism_excessChemicalPotentialUC -1.26295437E+001 rism_solventPotentialEnergy -2.20545831E+001 6.51320170E+000 -2.85677848E+001 rism_partialMolarVolume 1.93595980E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479279E+003 2.16958551E+003 -rism_totalCharge -3.20564886E-005 -9.19470370E+002 9.19470338E+002 +rism_totalParticlesBox 1.08479279E+003 2.16958551E+003 +rism_totalChargeBox -3.20564886E-005 -9.19470370E+002 9.19470338E+002 +rism_excessParticlesBox -6.38184156E+000 -1.27637588E+001 +rism_excessChargeBox -3.20564884E-005 5.40924891E+000 -5.40928096E+000 rism_excessParticles -6.38184156E+000 -1.27637588E+001 rism_excessCharge -3.20564884E-005 5.40924891E+000 -5.40928096E+000 -rism_totalParticlesCorrected 1.08479279E+003 2.16958551E+003 -rism_totalChargeCorrected -3.20564886E-005 -9.19470370E+002 9.19470338E+002 -rism_excessParticlesCorrected -6.38184156E+000 -1.27637588E+001 -rism_excessChargeCorrected -3.20564884E-005 5.40924891E+000 -5.40928096E+000 rism_KirkwoodBuff -1.91646853E+002 -1.91647988E+002 rism_DCFintegral -6.80122326E+003 1.92368498E+003 rism_-TS 4.03111914E+001 2.98316576E+001 1.04795339E+001 @@ -211,15 +206,12 @@ rism_excessChemicalPotentialPCPLUS -1.48760488E+001 rism_excessChemicalPotentialUC -1.26647104E+001 rism_solventPotentialEnergy -2.20894332E+001 6.50705866E+000 -2.85964918E+001 rism_partialMolarVolume 1.93535503E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479470E+003 2.16958962E+003 -rism_totalCharge 9.31176796E-005 -9.19471988E+002 9.19472081E+002 +rism_totalParticlesBox 1.08479470E+003 2.16958962E+003 +rism_totalChargeBox 9.31176796E-005 -9.19471988E+002 9.19472081E+002 +rism_excessParticlesBox -6.37993321E+000 -1.27596467E+001 +rism_excessChargeBox 9.31176795E-005 5.40763139E+000 -5.40753827E+000 rism_excessParticles -6.37993321E+000 -1.27596467E+001 rism_excessCharge 9.31176795E-005 5.40763139E+000 -5.40753827E+000 -rism_totalParticlesCorrected 1.08479470E+003 2.16958962E+003 -rism_totalChargeCorrected 9.31176796E-005 -9.19471988E+002 9.19472081E+002 -rism_excessParticlesCorrected -6.37993321E+000 -1.27596467E+001 -rism_excessChargeCorrected 9.31176795E-005 5.40763139E+000 -5.40753827E+000 rism_KirkwoodBuff -1.91589545E+002 -1.91586246E+002 rism_DCFintegral -6.80261629E+003 1.92484757E+003 rism_-TS 4.03091726E+001 2.98264174E+001 1.04827552E+001 @@ -290,15 +282,12 @@ rism_excessChemicalPotentialPCPLUS -1.49266246E+001 rism_excessChemicalPotentialUC -1.27160869E+001 rism_solventPotentialEnergy -2.21402893E+001 6.50488274E+000 -2.86451721E+001 rism_partialMolarVolume 1.93468854E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479692E+003 2.16959406E+003 -rism_totalCharge 9.18516706E-005 -9.19473871E+002 9.19473963E+002 +rism_totalParticlesBox 1.08479692E+003 2.16959406E+003 +rism_totalChargeBox 9.18516706E-005 -9.19473871E+002 9.19473963E+002 +rism_excessParticlesBox -6.37771159E+000 -1.27552064E+001 +rism_excessChargeBox 9.18516706E-005 5.40574835E+000 -5.40565650E+000 rism_excessParticles -6.37771159E+000 -1.27552064E+001 rism_excessCharge 9.18516706E-005 5.40574835E+000 -5.40565650E+000 -rism_totalParticlesCorrected 1.08479692E+003 2.16959406E+003 -rism_totalChargeCorrected 9.18516706E-005 -9.19473871E+002 9.19473963E+002 -rism_excessParticlesCorrected -6.37771159E+000 -1.27552064E+001 -rism_excessChargeCorrected 9.18516706E-005 5.40574835E+000 -5.40565650E+000 rism_KirkwoodBuff -1.91522830E+002 -1.91519576E+002 rism_DCFintegral -6.80676303E+003 1.92743456E+003 rism_-TS 4.03085126E+001 2.98211834E+001 1.04873292E+001 @@ -420,4 +409,3 @@ rism_apolarDCFintegral_dT 5.56881106E+000 -2.489 | Solve 3D-RISM 15.328 ( 98.18%) | 3D-RISM 15.612 ( 81.09%) |3D-RISM Total 19.252 (100.00%) - diff --git AmberTools/test/nab/rismala-mdiis0.out.check AmberTools/test/nab/rismala-mdiis0.out.check index e891590..36484b4 100644 --- AmberTools/test/nab/rismala-mdiis0.out.check +++ AmberTools/test/nab/rismala-mdiis0.out.check @@ -276,4 +276,3 @@ md returns 0 | Solve 3D-RISM 16.045 ( 95.64%) | 3D-RISM 16.777 ( 99.41%) |3D-RISM Total 16.877 (100.00%) - diff --git AmberTools/test/nab/rismala-mdiis1.out.check AmberTools/test/nab/rismala-mdiis1.out.check index 3d4b5a0..5e5dd35 100644 --- AmberTools/test/nab/rismala-mdiis1.out.check +++ AmberTools/test/nab/rismala-mdiis1.out.check @@ -277,4 +277,3 @@ md returns 0 | Solve 3D-RISM 18.141 ( 96.12%) | 3D-RISM 18.873 ( 99.45%) |3D-RISM Total 18.977 (100.00%) - diff --git AmberTools/test/nab/rismala-nocut.out.check AmberTools/test/nab/rismala-nocut.out.check index 306c80e..5792c48 100644 --- AmberTools/test/nab/rismala-nocut.out.check +++ AmberTools/test/nab/rismala-nocut.out.check @@ -84,4 +84,3 @@ md returns 0 | Other 0.004 ( 0.02%) | 3D-RISM 19.229 ( 99.48%) |3D-RISM Total 19.329 (100.00%) - diff --git AmberTools/test/nab/rismala-pse1.out.check AmberTools/test/nab/rismala-pse1.out.check index 461b493..faea47f 100644 --- AmberTools/test/nab/rismala-pse1.out.check +++ AmberTools/test/nab/rismala-pse1.out.check @@ -276,4 +276,3 @@ md returns 0 | Solve 3D-RISM 17.861 ( 95.94%) | 3D-RISM 18.617 ( 99.47%) |3D-RISM Total 18.717 (100.00%) - diff --git AmberTools/test/nab/rismala.out.check AmberTools/test/nab/rismala.out.check index 96ced8e..72aa2cd 100644 --- AmberTools/test/nab/rismala.out.check +++ AmberTools/test/nab/rismala.out.check @@ -276,4 +276,3 @@ md returns 0 | 3D-RISM 17.441 ( 99.41%) | Other 0.004 ( 0.02%) |3D-RISM Total 17.545 (100.00%) - diff --git AmberTools/test/nab/rismdist.out.check AmberTools/test/nab/rismdist.out.check index f4cbf47..668a889 100644 --- AmberTools/test/nab/rismdist.out.check +++ AmberTools/test/nab/rismdist.out.check @@ -55,4 +55,4 @@ md: 3 0.003 0.78 13.10 13.88 11.97 |RXRISM converged in 305 ff: 4 12.78 8.18 6.83 -32.31 0.00 30.08 4.29e+00 md: 4 0.004 1.15 12.78 13.93 17.51 -md returns 0 +md returns 0 \ No newline at end of file diff --git AmberTools/test/nab/rismdmp.out.check AmberTools/test/nab/rismdmp.out.check index 29bdd8c..6819a0b 100644 --- AmberTools/test/nab/rismdmp.out.check +++ AmberTools/test/nab/rismdmp.out.check @@ -71,4 +71,3 @@ conjgrad returns -3 0.003900 | 3D-RISM 35.714 ( 99.71%) | Other 0.004 ( 0.01%) |3D-RISM Total 35.818 (100.00%) - diff --git AmberTools/test/nab/rismhnc.out.check AmberTools/test/nab/rismhnc.out.check index 453d194..b74c4f5 100644 --- AmberTools/test/nab/rismhnc.out.check +++ AmberTools/test/nab/rismhnc.out.check @@ -86,4 +86,3 @@ md returns 0 | Solve 3D-RISM 0.164 ( 97.62%) | 3D-RISM 0.168 ( 62.69%) |3D-RISM Total 0.268 (100.00%) - diff --git AmberTools/test/nab/rismion.noasymp.out.check AmberTools/test/nab/rismion.noasymp.out.check index 446750d..aa4863c 100644 --- AmberTools/test/nab/rismion.noasymp.out.check +++ AmberTools/test/nab/rismion.noasymp.out.check @@ -22,56 +22,51 @@ WARNING> Xvv version: 0.001 WARNING> Unable to calculate UC or PMV temperature derivatives WARNING> Unable to calculate energy/entropy decomposition WARNING> UC assumes pure water -|solutePotentialEnergy [kcal/mol] Total LJ Coulomb Bond Angle Dihedral H-Bond LJ-14 Coulomb-14 Restraints 3D-RISM -|rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- -|rism_excessChemicalPotentialUC [kcal/mol] Total -|rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- -|rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- -|rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- -|rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- +|solutePotentialEnergy [kcal/mol] Total LJ Coulomb Bond Angle Dihedral H-Bond LJ-14 Coulomb-14 Restraints 3D-RISM +|rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- +|rism_excessChemicalPotentialUC [kcal/mol] Total +|rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- +|rism_partialMolarVolume [A^3] PMV +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- +|rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- iter Total bad vdW elect nonpolar genBorn frms ff: 0 -70.08 0.00 0.00 0.00 0.00 -70.08 0.00e+00 -solutePotentialEnergy -7.00835082E+001 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 -7.00835082E+001 -rism_excessChemicalPotential -7.00835082E+001 -1.27233600E+004 1.26633006E+004 2.31649613E+001 -3.31889746E+001 -rism_excessChemicalPotentialUC -7.39158211E+001 -rism_solventPotentialEnergy -7.57894516E+001 -6.34495624E+003 6.27919488E+003 9.59470814E+000 -1.96228002E+001 -rism_partialMolarVolume 2.48213590E+001 -rism_bulkCharge -3.65486331E-011 -2.82250861E-002 2.82250860E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 4.59171118E+002 9.18342761E+002 6.44449253E-001 1.08117744E+000 -rism_totalCharge -4.36506166E-001 -3.89193440E+002 3.89193662E+002 6.44449253E-001 -1.08117744E+000 -rism_excessParticles -1.16818002E+000 -2.33583497E+000 -1.88050924E-001 2.48677266E-001 -rism_excessCharge -4.36505661E-001 9.90149388E-001 -9.89926858E-001 -1.88050924E-001 -2.48677266E-001 -rism_totalParticlesCorrected 4.59171118E+002 9.18342761E+002 6.44449253E-001 1.08117744E+000 -rism_totalChargeCorrected -4.36506166E-001 -3.89193440E+002 3.89193662E+002 6.44449253E-001 -1.08117744E+000 -rism_excessParticlesCorrected -1.16818002E+000 -2.33583497E+000 -4.69714887E-001 5.30341228E-001 -rism_excessChargeCorrected -9.99833586E-001 9.90149388E-001 -9.89926858E-001 -1.88050924E-001 -2.48677266E-001 -rism_KirkwoodBuff -3.50804737E+001 -3.50725896E+001 -3.12266117E+003 4.12938593E+003 -rism_DCFintegral 6.21924172E+005 -3.11142113E+005 -7.30921858E+005 7.31415616E+005 +solutePotentialEnergy -7.00835082E+001 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 -7.00835082E+001 +rism_excessChemicalPotential -7.00835082E+001 -1.27233600E+004 1.26633006E+004 2.31649613E+001 -3.31889746E+001 +rism_excessChemicalPotentialUC -7.39158211E+001 +rism_solventPotentialEnergy -7.57894516E+001 -6.34495624E+003 6.27919488E+003 9.59470814E+000 -1.96228002E+001 +rism_partialMolarVolume 2.48213590E+001 +rism_totalParticlesBox 4.59171118E+002 9.18342761E+002 6.44449253E-001 1.08117744E+000 +rism_totalChargeBox -4.36506166E-001 -3.89193440E+002 3.89193662E+002 6.44449253E-001 -1.08117744E+000 +rism_excessParticlesBox -1.16818002E+000 -2.33583497E+000 -1.88050924E-001 2.48677266E-001 +rism_excessChargeBox -4.36505660E-001 9.90149388E-001 -9.89926858E-001 -1.88050924E-001 -2.48677266E-001 +rism_excessParticles -1.16818002E+000 -2.33583497E+000 -4.69714887E-001 5.30341228E-001 +rism_excessCharge -9.99833586E-001 9.90149388E-001 -9.89926858E-001 -4.69714887E-001 -5.30341228E-001 +rism_KirkwoodBuff -3.50804737E+001 -3.50725896E+001 -3.12266117E+003 4.12938593E+003 +rism_DCFintegral 6.21924172E+005 -3.11142113E+005 -7.30921858E+005 7.31415616E+005 md returns 0 |Timing summary: -| Initialize 0.262 -| Molec. Dyn. 1.896 +| Initialize 0.197 +| Molec. Dyn. 1.606 | Normal Mode 0.000 | Conj. Grad. 0.000 | Newton 0.000 |------------------------- -| Total 2.158 +| Total 1.803 |Molecular Dynamics Timing Summary: -| 1st Derivative 1.896 +| 1st Derivative 1.606 | I/O 0.000 | Other 0.000 |------------------------- -| Total 1.896 +| Total 1.606 |1st derivative timing summary: | constraints 0.000 @@ -82,32 +77,36 @@ md returns 0 | nonbond 0.000 | gen. Born 0.000 | Poisson Boltzmann 0.000 -| 3D-RISM 1.896 +| 3D-RISM 1.606 | Other 0.000 |------------------------- -| Total 1.896 +| Total 1.606 |CPU Timer summary for 3D-RISM Total -| 3D-RISM initialization 0.260 ( 12.15%) -| Excess Chemical Potential 0.032 ( 72.73%) -| Other 0.012 ( 27.27%) -| Thermodynamics 0.044 ( 2.34%) -| Solvation box resize 0.236 ( 12.85%) -| Cuv propagation 0.004 ( 0.22%) -| FFT 0.516 ( 33.77%) -| Overlap 0.120 ( 41.67%) -| Project 0.168 ( 58.33%) -| MDIIS Advance 0.288 ( 18.85%) -| Other 0.724 ( 47.38%) -| R1RISM 1.528 ( 99.48%) -| Other 0.008 ( 0.52%) -| RXRISM 1.536 ( 83.66%) -| Lennard-Jones 0.004 ( 6.67%) -| Coulomb 0.004 ( 6.67%) -| Asymptotics 0.052 ( 86.67%) -| Potential 0.060 ( 3.27%) -| Solve 3D-RISM 1.836 ( 97.45%) -| Other 0.004 ( 0.21%) -| 3D-RISM 1.884 ( 88.04%) -|3D-RISM Total 2.140 (100.00%) - +| 3D-RISM initialization 0.196 ( 10.12%) +| 3D-RISM Output 0.001 ( 0.03%) +| Excess Chemical Potential 0.010 ( 75.80%) +| Other 0.003 ( 24.20%) +| Thermodynamics 0.014 ( 0.79%) +| Solvation box resize 0.210 ( 12.17%) +| Cuv propagation 0.002 ( 0.10%) +| FFT 0.542 ( 36.42%) +| Overlap 0.052 ( 18.78%) +| Restart 0.000 ( 0.01%) +| Lapack 0.000 ( 0.11%) +| Project 0.224 ( 80.95%) +| Other 0.000 ( 0.15%) +| MDIIS Advance 0.277 ( 18.64%) +| Other 0.669 ( 44.94%) +| R1RISM 1.487 ( 99.76%) +| Other 0.004 ( 0.24%) +| RXRISM 1.491 ( 86.28%) +| Lennard-Jones 0.004 ( 15.49%) +| Coulomb 0.002 ( 6.33%) +| Asymptotics 0.018 ( 71.28%) +| Other 0.002 ( 6.89%) +| Potential 0.025 ( 1.45%) +| Solve 3D-RISM 1.728 ( 99.07%) +| Other 0.002 ( 0.13%) +| 3D-RISM 1.744 ( 89.96%) +|3D-RISM Total 1.939 (100.00%) diff --git AmberTools/test/nab/rismion.out.check AmberTools/test/nab/rismion.out.check index 2887892..9489fce 100644 --- AmberTools/test/nab/rismion.out.check +++ AmberTools/test/nab/rismion.out.check @@ -24,56 +24,51 @@ WARNING> Unable to calculate UC or PMV temperature derivatives WARNING> Unable to calculate energy/entropy decomposition WARNING> UC assumes pure water WARNING> cannot perform temperature derivative. No 1D-RISM temperature derivative data found -|solutePotentialEnergy [kcal/mol] Total LJ Coulomb Bond Angle Dihedral H-Bond LJ-14 Coulomb-14 Restraints 3D-RISM -|rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- -|rism_excessChemicalPotentialUC [kcal/mol] Total -|rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- -|rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- -|rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- -|rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- +|solutePotentialEnergy [kcal/mol] Total LJ Coulomb Bond Angle Dihedral H-Bond LJ-14 Coulomb-14 Restraints 3D-RISM +|rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- +|rism_excessChemicalPotentialUC [kcal/mol] Total +|rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- +|rism_partialMolarVolume [A^3] PMV +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- +|rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- iter Total bad vdW elect nonpolar genBorn frms ff: 0 -73.96 0.00 0.00 0.00 0.00 -73.96 0.00e+00 -solutePotentialEnergy -7.39563277E+001 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 -7.39563277E+001 -rism_excessChemicalPotential -7.39563277E+001 -1.27233600E+004 1.26633006E+004 2.11840890E+001 -3.50809219E+001 -rism_excessChemicalPotentialUC -7.77886407E+001 -rism_solventPotentialEnergy -7.57894516E+001 -6.34495624E+003 6.27919488E+003 9.59470814E+000 -1.96228002E+001 -rism_partialMolarVolume 2.48213590E+001 -rism_bulkCharge -3.65486331E-011 -2.82250861E-002 2.82250860E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 4.59171118E+002 9.18342761E+002 6.44449253E-001 1.08117744E+000 -rism_totalCharge -4.36506166E-001 -3.89193440E+002 3.89193662E+002 6.44449253E-001 -1.08117744E+000 -rism_excessParticles -1.16818002E+000 -2.33583497E+000 -1.88050924E-001 2.48677266E-001 -rism_excessCharge -4.36505661E-001 9.90149388E-001 -9.89926858E-001 -1.88050924E-001 -2.48677266E-001 -rism_totalParticlesCorrected 4.59171118E+002 9.18342761E+002 6.44449253E-001 1.08117744E+000 -rism_totalChargeCorrected -4.36506166E-001 -3.89193440E+002 3.89193662E+002 6.44449253E-001 -1.08117744E+000 -rism_excessParticlesCorrected -1.16818002E+000 -2.33583497E+000 -4.69714887E-001 5.30341228E-001 -rism_excessChargeCorrected -9.99833586E-001 9.90149388E-001 -9.89926858E-001 -1.88050924E-001 -2.48677266E-001 -rism_KirkwoodBuff -3.50804737E+001 -3.50725896E+001 -7.79980446E+003 8.80652922E+003 -rism_DCFintegral 6.21924172E+005 -3.11142113E+005 -7.30921858E+005 7.31415616E+005 +solutePotentialEnergy -7.39563277E+001 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 -7.39563277E+001 +rism_excessChemicalPotential -7.39563277E+001 -1.27233600E+004 1.26633006E+004 2.11840890E+001 -3.50809219E+001 +rism_excessChemicalPotentialUC -7.77886407E+001 +rism_solventPotentialEnergy -7.57894516E+001 -6.34495624E+003 6.27919488E+003 9.59470814E+000 -1.96228002E+001 +rism_partialMolarVolume 2.48213590E+001 +rism_totalParticlesBox 4.59171118E+002 9.18342761E+002 6.44449253E-001 1.08117744E+000 +rism_totalChargeBox -4.36506166E-001 -3.89193440E+002 3.89193662E+002 6.44449253E-001 -1.08117744E+000 +rism_excessParticlesBox -1.16818002E+000 -2.33583497E+000 -1.88050924E-001 2.48677266E-001 +rism_excessChargeBox -4.36505660E-001 9.90149388E-001 -9.89926858E-001 -1.88050924E-001 -2.48677266E-001 +rism_excessParticles -1.16818002E+000 -2.33583497E+000 -4.69714887E-001 5.30341228E-001 +rism_excessCharge -9.99833586E-001 9.90149388E-001 -9.89926858E-001 -4.69714887E-001 -5.30341228E-001 +rism_KirkwoodBuff -3.50804737E+001 -3.50725896E+001 -7.79980446E+003 8.80652922E+003 +rism_DCFintegral 6.21924172E+005 -3.11142113E+005 -7.30921858E+005 7.31415616E+005 md returns 0 |Timing summary: -| Initialize 0.235 -| Molec. Dyn. 1.994 +| Initialize 0.215 +| Molec. Dyn. 1.799 | Normal Mode 0.000 | Conj. Grad. 0.000 | Newton 0.000 |------------------------- -| Total 2.229 +| Total 2.013 |Molecular Dynamics Timing Summary: -| 1st Derivative 1.994 +| 1st Derivative 1.799 | I/O 0.000 | Other 0.000 |------------------------- -| Total 1.994 +| Total 1.799 |1st derivative timing summary: | constraints 0.000 @@ -84,30 +79,35 @@ md returns 0 | nonbond 0.000 | gen. Born 0.000 | Poisson Boltzmann 0.000 -| 3D-RISM 1.994 +| 3D-RISM 1.799 | Other 0.000 |------------------------- -| Total 1.994 +| Total 1.799 |CPU Timer summary for 3D-RISM Total -| 3D-RISM initialization 0.232 ( 10.43%) -| 3D-RISM Output 0.132 ( 5.94%) -| Excess Chemical Potential 0.032 ( 80.00%) -| Other 0.008 ( 20.00%) -| Thermodynamics 0.040 ( 2.15%) -| Solvation box resize 0.244 ( 13.41%) -| FFT 0.512 ( 33.86%) -| Project 0.256 (100.00%) -| MDIIS Advance 0.256 ( 16.93%) -| Other 0.744 ( 49.21%) -| R1RISM 1.512 ( 99.74%) -| Other 0.004 ( 0.26%) -| RXRISM 1.516 ( 83.30%) -| Lennard-Jones 0.008 ( 13.33%) -| Asymptotics 0.048 ( 80.00%) -| Other 0.004 ( 6.67%) -| Potential 0.060 ( 3.30%) -| Solve 3D-RISM 1.820 ( 97.85%) -| 3D-RISM 1.860 ( 83.63%) -|3D-RISM Total 2.224 (100.00%) - +| 3D-RISM initialization 0.210 ( 9.85%) +| 3D-RISM Output 0.001 ( 0.03%) +| Excess Chemical Potential 0.032 ( 88.87%) +| Other 0.004 ( 11.13%) +| Thermodynamics 0.036 ( 1.86%) +| Solvation box resize 0.220 ( 11.68%) +| Cuv propagation 0.002 ( 0.10%) +| FFT 0.610 ( 37.29%) +| Overlap 0.055 ( 18.56%) +| Lapack 0.000 ( 0.11%) +| Project 0.240 ( 81.17%) +| Other 0.000 ( 0.15%) +| MDIIS Advance 0.296 ( 18.08%) +| Other 0.730 ( 44.63%) +| R1RISM 1.636 ( 99.78%) +| Other 0.004 ( 0.22%) +| RXRISM 1.639 ( 86.85%) +| Lennard-Jones 0.004 ( 15.99%) +| Coulomb 0.002 ( 6.63%) +| Asymptotics 0.018 ( 71.12%) +| Other 0.002 ( 6.26%) +| Potential 0.026 ( 1.37%) +| Solve 3D-RISM 1.887 ( 98.04%) +| Other 0.002 ( 0.10%) +| 3D-RISM 1.925 ( 90.21%) +|3D-RISM Total 2.134 (100.00%) diff --git AmberTools/test/nab/rismion_pse1.out.check AmberTools/test/nab/rismion_pse1.out.check index a8da9f2..1c1dd96 100644 --- AmberTools/test/nab/rismion_pse1.out.check +++ AmberTools/test/nab/rismion_pse1.out.check @@ -23,56 +23,51 @@ WARNING> Xvv version: 0.001 WARNING> Unable to calculate UC or PMV temperature derivatives WARNING> Unable to calculate energy/entropy decomposition WARNING> UC assumes pure water -|solutePotentialEnergy [kcal/mol] Total LJ Coulomb Bond Angle Dihedral H-Bond LJ-14 Coulomb-14 Restraints 3D-RISM -|rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- -|rism_excessChemicalPotentialUC [kcal/mol] Total -|rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- -|rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- -|rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- -|rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- +|solutePotentialEnergy [kcal/mol] Total LJ Coulomb Bond Angle Dihedral H-Bond LJ-14 Coulomb-14 Restraints 3D-RISM +|rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- +|rism_excessChemicalPotentialUC [kcal/mol] Total +|rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- +|rism_partialMolarVolume [A^3] PMV +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- +|rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- iter Total bad vdW elect nonpolar genBorn frms ff: 0 -73.96 0.00 0.00 0.00 0.00 -73.96 0.00e+00 -solutePotentialEnergy -7.39563305E+001 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 -7.39563305E+001 -rism_excessChemicalPotential -7.39563305E+001 -1.27233601E+004 1.26633006E+004 2.12300103E+001 -3.51268432E+001 -rism_excessChemicalPotentialUC -7.77886434E+001 -rism_solventPotentialEnergy -7.57894516E+001 -6.34495624E+003 6.27919488E+003 9.59470814E+000 -1.96228002E+001 -rism_partialMolarVolume 2.48213590E+001 -rism_bulkCharge -3.65486331E-011 -2.82250861E-002 2.82250860E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 4.59171118E+002 9.18342761E+002 6.44449253E-001 1.08117744E+000 -rism_totalCharge -4.36506166E-001 -3.89193440E+002 3.89193662E+002 6.44449253E-001 -1.08117744E+000 -rism_excessParticles -1.16818002E+000 -2.33583497E+000 -1.88050924E-001 2.48677266E-001 -rism_excessCharge -4.36505661E-001 9.90149388E-001 -9.89926858E-001 -1.88050924E-001 -2.48677266E-001 -rism_totalParticlesCorrected 4.59171118E+002 9.18342761E+002 6.44449253E-001 1.08117744E+000 -rism_totalChargeCorrected -4.36506166E-001 -3.89193440E+002 3.89193662E+002 6.44449253E-001 -1.08117744E+000 -rism_excessParticlesCorrected -1.16818002E+000 -2.33583497E+000 -4.69714887E-001 5.30341228E-001 -rism_excessChargeCorrected -9.99833586E-001 9.90149388E-001 -9.89926858E-001 -1.88050924E-001 -2.48677266E-001 -rism_KirkwoodBuff -3.50804737E+001 -3.50725896E+001 -7.79980446E+003 8.80652922E+003 -rism_DCFintegral 6.21924172E+005 -3.11142113E+005 -7.30921858E+005 7.31415616E+005 +solutePotentialEnergy -7.39563305E+001 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 -7.39563305E+001 +rism_excessChemicalPotential -7.39563305E+001 -1.27233601E+004 1.26633006E+004 2.12300103E+001 -3.51268432E+001 +rism_excessChemicalPotentialUC -7.77886434E+001 +rism_solventPotentialEnergy -7.57894516E+001 -6.34495624E+003 6.27919488E+003 9.59470814E+000 -1.96228002E+001 +rism_partialMolarVolume 2.48213590E+001 +rism_totalParticlesBox 4.59171118E+002 9.18342761E+002 6.44449253E-001 1.08117744E+000 +rism_totalChargeBox -4.36506166E-001 -3.89193440E+002 3.89193662E+002 6.44449253E-001 -1.08117744E+000 +rism_excessParticlesBox -1.16818002E+000 -2.33583497E+000 -1.88050924E-001 2.48677266E-001 +rism_excessChargeBox -4.36505660E-001 9.90149388E-001 -9.89926858E-001 -1.88050924E-001 -2.48677266E-001 +rism_excessParticles -1.16818002E+000 -2.33583497E+000 -4.69714887E-001 5.30341228E-001 +rism_excessCharge -9.99833586E-001 9.90149388E-001 -9.89926858E-001 -4.69714887E-001 -5.30341228E-001 +rism_KirkwoodBuff -3.50804737E+001 -3.50725896E+001 -7.79980446E+003 8.80652922E+003 +rism_DCFintegral 6.21924172E+005 -3.11142113E+005 -7.30921858E+005 7.31415616E+005 md returns 0 |Timing summary: -| Initialize 0.170 -| Molec. Dyn. 1.900 +| Initialize 0.197 +| Molec. Dyn. 1.733 | Normal Mode 0.000 | Conj. Grad. 0.000 | Newton 0.000 |------------------------- -| Total 2.070 +| Total 1.930 |Molecular Dynamics Timing Summary: -| 1st Derivative 1.900 +| 1st Derivative 1.733 | I/O 0.000 | Other 0.000 |------------------------- -| Total 1.900 +| Total 1.733 |1st derivative timing summary: | constraints 0.000 @@ -83,30 +78,35 @@ md returns 0 | nonbond 0.000 | gen. Born 0.000 | Poisson Boltzmann 0.000 -| 3D-RISM 1.900 +| 3D-RISM 1.733 | Other 0.000 |------------------------- -| Total 1.900 +| Total 1.733 |CPU Timer summary for 3D-RISM Total -| 3D-RISM initialization 0.168 ( 8.17%) -| Excess Chemical Potential 0.020 ( 71.43%) -| Other 0.008 ( 28.57%) -| Thermodynamics 0.028 ( 1.48%) -| Solvation box resize 0.236 ( 12.69%) -| FFT 0.524 ( 33.59%) -| Overlap 0.024 ( 8.57%) -| Project 0.256 ( 91.43%) -| MDIIS Advance 0.280 ( 17.95%) -| Other 0.756 ( 48.46%) -| R1RISM 1.560 ( 99.74%) -| Other 0.004 ( 0.26%) -| RXRISM 1.564 ( 84.09%) -| Lennard-Jones 0.008 ( 13.33%) -| Coulomb 0.004 ( 6.67%) -| Asymptotics 0.048 ( 80.00%) -| Potential 0.060 ( 3.23%) -| Solve 3D-RISM 1.860 ( 98.52%) -| 3D-RISM 1.888 ( 91.83%) -|3D-RISM Total 2.056 (100.00%) - +| 3D-RISM initialization 0.196 ( 9.38%) +| 3D-RISM Output 0.001 ( 0.03%) +| Excess Chemical Potential 0.037 ( 90.56%) +| Other 0.004 ( 9.44%) +| Thermodynamics 0.041 ( 2.17%) +| Solvation box resize 0.205 ( 11.06%) +| Cuv propagation 0.002 ( 0.11%) +| FFT 0.508 ( 31.41%) +| Overlap 0.056 ( 17.08%) +| Lapack 0.000 ( 0.10%) +| Project 0.273 ( 82.66%) +| Other 0.001 ( 0.15%) +| MDIIS Advance 0.330 ( 20.41%) +| Other 0.779 ( 48.18%) +| R1RISM 1.617 ( 99.79%) +| Other 0.003 ( 0.21%) +| RXRISM 1.620 ( 87.47%) +| Lennard-Jones 0.004 ( 15.45%) +| Coulomb 0.002 ( 6.16%) +| Asymptotics 0.018 ( 72.18%) +| Other 0.002 ( 6.21%) +| Potential 0.025 ( 1.36%) +| Solve 3D-RISM 1.852 ( 97.72%) +| Other 0.002 ( 0.10%) +| 3D-RISM 1.895 ( 90.68%) +|3D-RISM Total 2.090 (100.00%) diff --git AmberTools/test/nab/rismion_pse3.out.check AmberTools/test/nab/rismion_pse3.out.check index 117dc4b..365f114 100644 --- AmberTools/test/nab/rismion_pse3.out.check +++ AmberTools/test/nab/rismion_pse3.out.check @@ -21,60 +21,55 @@ title: mm_options: uccoeff=-0.1185262,-0.263367,-0.0005104617,0.0104074 mm_options: gfCorrection=1 mm_options: pcplusCorrection=1 -|solutePotentialEnergy [kcal/mol] Total LJ Coulomb Bond Angle Dihedral H-Bond LJ-14 Coulomb-14 Restraints 3D-RISM -|rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- -|rism_excessChemicalPotentialGF [kcal/mol] Total ExcChemPot_GF_O ExcChemPot_GF_H1 ExcChemPot_GF_Na+ ExcChemPot_GF_Cl- +|solutePotentialEnergy [kcal/mol] Total LJ Coulomb Bond Angle Dihedral H-Bond LJ-14 Coulomb-14 Restraints 3D-RISM +|rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- +|rism_excessChemicalPotentialGF [kcal/mol] Total ExcChemPot_GF_O ExcChemPot_GF_H1 ExcChemPot_GF_Na+ ExcChemPot_GF_Cl- |rism_excessChemicalPotentialPCPLUS [kcal/mol] Total -|rism_excessChemicalPotentialUC [kcal/mol] Total -|rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- -|rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- -|rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- -|rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- +|rism_excessChemicalPotentialUC [kcal/mol] Total +|rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- +|rism_partialMolarVolume [A^3] PMV +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- +|rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- iter Total bad vdW elect nonpolar genBorn frms ff: 0 -74.21 0.00 0.00 0.00 0.00 -74.21 0.00e+00 -solutePotentialEnergy -7.42097478E+001 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 -7.42097478E+001 -rism_excessChemicalPotential -7.42097478E+001 -1.27161438E+004 1.26625973E+004 2.33169027E+001 -4.39801830E+001 -rism_excessChemicalPotentialGF -8.34567675E+001 -1.27196167E+004 1.26604544E+004 2.33065840E+001 -4.76010932E+001 -rism_excessChemicalPotentialPCPLUS -7.74798161E+001 -rism_excessChemicalPotentialUC -7.74343078E+001 -rism_solventPotentialEnergy -7.63013754E+001 -6.33682671E+003 6.27747447E+003 1.16718514E+001 -2.86209825E+001 -rism_partialMolarVolume 2.49834182E+001 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 4.58932478E+002 9.17996194E+002 7.44301938E-001 1.18893952E+000 -rism_totalCharge -3.89018692E-001 -3.88991168E+002 3.89046787E+002 7.44301938E-001 -1.18893952E+000 -rism_excessParticles -1.40682046E+000 -2.68240239E+000 -8.81982393E-002 3.56439339E-001 -rism_excessCharge -3.89018692E-001 1.19242102E+000 -1.13680213E+000 -8.81982393E-002 -3.56439339E-001 -rism_totalParticlesCorrected 4.58932478E+002 9.17996194E+002 7.44301938E-001 1.18893952E+000 -rism_totalChargeCorrected -3.89018692E-001 -3.88991168E+002 3.89046787E+002 7.44301938E-001 -1.18893952E+000 -rism_excessParticlesCorrected -1.40682046E+000 -2.68240239E+000 -3.69862202E-001 6.38103302E-001 -rism_excessChargeCorrected -9.52346617E-001 1.19242102E+000 -1.13680213E+000 -8.81982393E-002 -3.56439339E-001 -rism_KirkwoodBuff -4.22468515E+001 -4.02763036E+001 -6.14171050E+003 1.05959618E+004 -rism_DCFintegral 6.22087067E+005 -3.11178304E+005 -7.31832025E+005 7.35056995E+005 +solutePotentialEnergy -7.42097480E+001 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 -7.42097480E+001 +rism_excessChemicalPotential -7.42097480E+001 -1.27161438E+004 1.26625973E+004 2.33169019E+001 -4.39801789E+001 +rism_excessChemicalPotentialGF -8.34567559E+001 -1.27196167E+004 1.26604544E+004 2.33065833E+001 -4.76010852E+001 +rism_excessChemicalPotentialPCPLUS -7.74798160E+001 +rism_excessChemicalPotentialUC -7.74343075E+001 +rism_solventPotentialEnergy -7.63012856E+001 -6.33682661E+003 6.27747445E+003 1.16718503E+001 -2.86209783E+001 +rism_partialMolarVolume 2.49834428E+001 +rism_totalParticlesBox 4.58932476E+002 9.17996193E+002 7.44301891E-001 1.18893948E+000 +rism_totalChargeBox -3.89017547E-001 -3.88991167E+002 3.89046787E+002 7.44301891E-001 -1.18893948E+000 +rism_excessParticlesBox -1.40682219E+000 -2.68240313E+000 -8.81982862E-002 3.56439305E-001 +rism_excessChargeBox -3.89017547E-001 1.19242249E+000 -1.13680245E+000 -8.81982862E-002 -3.56439305E-001 +rism_excessParticles -1.40682219E+000 -2.68240313E+000 -3.69862249E-001 6.38103268E-001 +rism_excessCharge -9.52345472E-001 1.19242249E+000 -1.13680245E+000 -3.69862249E-001 -6.38103268E-001 +rism_KirkwoodBuff -4.22469038E+001 -4.02763148E+001 -6.14171128E+003 1.05959612E+004 +rism_DCFintegral 6.22087068E+005 -3.11178304E+005 -7.31832026E+005 7.35056994E+005 md returns 0 |Timing summary: -| Initialize 0.138 -| Molec. Dyn. 3.305 +| Initialize 0.133 +| Molec. Dyn. 3.179 | Normal Mode 0.000 | Conj. Grad. 0.000 | Newton 0.000 |------------------------- -| Total 3.443 +| Total 3.311 |Molecular Dynamics Timing Summary: -| 1st Derivative 3.305 +| 1st Derivative 3.179 | I/O 0.000 | Other 0.000 |------------------------- -| Total 3.305 +| Total 3.179 |1st derivative timing summary: | constraints 0.000 @@ -85,32 +80,36 @@ md returns 0 | nonbond 0.000 | gen. Born 0.000 | Poisson Boltzmann 0.000 -| 3D-RISM 3.305 +| 3D-RISM 3.179 | Other 0.000 |------------------------- -| Total 3.305 +| Total 3.179 |CPU Timer summary for 3D-RISM Total -| 3D-RISM initialization 0.140 ( 4.08%) -| Excess Chemical Potential 0.028 ( 77.78%) -| Other 0.008 ( 22.22%) -| Thermodynamics 0.036 ( 1.09%) -| Solvation box resize 0.232 ( 7.13%) -| Cuv propagation 0.008 ( 0.25%) -| FFT 0.864 ( 29.27%) -| Overlap 0.008 ( 1.64%) -| Project 0.480 ( 98.36%) -| MDIIS Advance 0.488 ( 16.53%) -| Other 1.600 ( 54.20%) -| R1RISM 2.952 ( 99.86%) -| Other 0.004 ( 0.14%) -| RXRISM 2.956 ( 90.79%) -| Lennard-Jones 0.008 ( 13.33%) -| Asymptotics 0.048 ( 80.00%) -| Other 0.004 ( 6.67%) -| Potential 0.060 ( 1.84%) -| Solve 3D-RISM 3.256 ( 98.79%) -| Other 0.004 ( 0.12%) -| 3D-RISM 3.296 ( 96.04%) -|3D-RISM Total 3.432 (100.00%) - +| 3D-RISM initialization 0.132 ( 3.70%) +| 3D-RISM Output 0.001 ( 0.02%) +| Excess Chemical Potential 0.049 ( 93.08%) +| Other 0.004 ( 6.92%) +| Thermodynamics 0.053 ( 1.55%) +| Solvation box resize 0.201 ( 5.97%) +| Cuv propagation 0.002 ( 0.06%) +| FFT 0.984 ( 31.37%) +| Overlap 0.108 ( 19.14%) +| Restart 0.001 ( 0.15%) +| Lapack 0.001 ( 0.12%) +| Project 0.453 ( 80.43%) +| Other 0.001 ( 0.16%) +| MDIIS Advance 0.563 ( 17.95%) +| Other 1.590 ( 50.69%) +| R1RISM 3.136 ( 99.87%) +| Other 0.004 ( 0.13%) +| RXRISM 3.140 ( 93.10%) +| Lennard-Jones 0.005 ( 17.22%) +| Coulomb 0.002 ( 8.27%) +| Asymptotics 0.019 ( 66.67%) +| Other 0.002 ( 7.84%) +| Potential 0.029 ( 0.87%) +| Solve 3D-RISM 3.372 ( 98.42%) +| Other 0.001 ( 0.04%) +| 3D-RISM 3.427 ( 96.32%) +|3D-RISM Total 3.558 (100.00%) diff --git AmberTools/test/nab/rismlist.out.check AmberTools/test/nab/rismlist.out.check index e22f634..4d07537 100644 --- AmberTools/test/nab/rismlist.out.check +++ AmberTools/test/nab/rismlist.out.check @@ -107,4 +107,3 @@ md returns 0 | Other 0.002 ( 2.11%) 0.001 ( 1.06%) 0.003 ( 3.12%) | 3D-RISM 0.095 ( 58.46%) 0.094 ( 58.02%) 0.096 ( 58.90%) |3D-RISM Total 0.162 (100.00%) 0.162 (100.00%) 0.163 (100.00%) - diff --git AmberTools/test/nab/rismxmin.out.check AmberTools/test/nab/rismxmin.out.check index 9b416c0..0d00397 100644 --- AmberTools/test/nab/rismxmin.out.check +++ AmberTools/test/nab/rismxmin.out.check @@ -36,14 +36,12 @@ ff: 0 -13.16 30.69 3.89 -33.87 1.52 -15.39 3.94e+01 |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_excessParticles [#] ExNum_O ExNum_H1 |rism_excessCharge [e] Total ExChg_O ExChg_H1 -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -75,14 +73,12 @@ RUNNING 3D-RISM w/ XMIN |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_excessParticles [#] ExNum_O ExNum_H1 |rism_excessCharge [e] Total ExChg_O ExChg_H1 -|rism_totalParticlesCorrected [#] TotalNum_O TotalNum_H1 -|rism_totalChargeCorrected [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticlesCorrected [#] ExNum_O ExNum_H1 -|rism_excessChargeCorrected [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 iter Total bad vdW elect nonpolar genBorn frms @@ -99,14 +95,11 @@ rism_excessChemicalPotential 1.75118812E+001 7.36410608E+001 -5.612 rism_excessChemicalPotentialUC -1.25830281E+001 rism_solventPotentialEnergy -2.20767554E+001 4.09212369E+000 -2.61688791E+001 rism_partialMolarVolume 2.00118028E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.05788471E+002 2.11576941E+002 -rism_totalCharge -1.59019282E-008 -8.96663078E+001 8.96663078E+001 +rism_totalParticlesBox 1.05788471E+002 2.11576941E+002 +rism_totalChargeBox -1.59019282E-008 -8.96663078E+001 8.96663078E+001 +rism_excessParticlesBox -6.59905334E+000 -1.31981067E+001 +rism_excessChargeBox -1.59019270E-008 5.59335761E+000 -5.59335763E+000 rism_excessParticles -6.59905334E+000 -1.31981067E+001 rism_excessCharge -1.59019270E-008 5.59335761E+000 -5.59335763E+000 -rism_totalParticlesCorrected 1.05788471E+002 2.11576941E+002 -rism_totalChargeCorrected -1.59019282E-008 -8.96663078E+001 8.96663078E+001 -rism_excessParticlesCorrected -6.59905334E+000 -1.31981067E+001 -rism_excessChargeCorrected -1.59019270E-008 5.59335761E+000 -5.59335763E+000 rism_KirkwoodBuff -1.98169728E+002 -1.98169728E+002 -rism_DCFintegral -6.63068892E+003 1.78815585E+003 +rism_DCFintegral -6.63068892E+003 1.78815585E+003 \ No newline at end of file diff --git AmberTools/test/rism3d.periodic/1ahoa/1ahoa.kh.ewald.r3d.save AmberTools/test/rism3d.periodic/1ahoa/1ahoa.kh.ewald.r3d.save index 0fb9291..5afae2c 100644 --- AmberTools/test/rism3d.periodic/1ahoa/1ahoa.kh.ewald.r3d.save +++ AmberTools/test/rism3d.periodic/1ahoa/1ahoa.kh.ewald.r3d.save @@ -48,10 +48,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -75,11 +75,10 @@ rism_excessChemicalPotentialGF 2.13186608E+003 1.05906652E+004 -8.458 rism_excessChemicalPotentialUC -1.65613232E+003 rism_solventPotentialEnergy -3.08594684E+003 -1.66665695E+003 -1.41928989E+003 rism_partialMolarVolume 3.43262135E+004 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 7.30124442E+002 1.46025049E+003 -rism_totalCharge 6.78327390E-004 -6.18853478E+002 6.18854156E+002 -rism_excessParticles -1.14400337E+003 -2.28800515E+003 -rism_excessCharge 6.78327390E-004 9.69657260E+002 -9.69656582E+002 +rism_totalParticlesBox 7.30124442E+002 1.46025049E+003 +rism_totalChargeBox 6.78327390E-004 -6.18853478E+002 6.18854156E+002 +rism_excessParticlesBox -1.14400337E+003 -2.28800515E+003 +rism_excessChargeBox 6.78327390E-004 9.69657260E+002 -9.69656582E+002 rism_KirkwoodBuff -3.43243000E+004 -3.43242760E+004 rism_DCFintegral -1.24190433E+006 3.55544032E+005 @@ -137,5 +136,4 @@ Finished MME | Potential 2081.037 ( 84.29%) | Solve 3D-RISM 2468.890 ( 99.95%) | 3D-RISM 2470.018 (100.00%) -|3D-RISM Total 2470.117 (100.00%) - +|3D-RISM Total 2470.117 (100.00%) \ No newline at end of file diff --git AmberTools/test/rism3d.periodic/1ahoa/1ahoa.kh.pme.r3d.save AmberTools/test/rism3d.periodic/1ahoa/1ahoa.kh.pme.r3d.save index 4e0c6fe..d2f48d5 100644 --- AmberTools/test/rism3d.periodic/1ahoa/1ahoa.kh.pme.r3d.save +++ AmberTools/test/rism3d.periodic/1ahoa/1ahoa.kh.pme.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialISC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -76,11 +76,10 @@ rism_excessChemicalPotentialGF 2.13167937E+003 1.06728600E+004 -8.54 rism_excessChemicalPotentialISC -2.23574362E+003 rism_solventPotentialEnergy -3.08612099E+003 -1.64368858E+003 -1.44243240E+003 rism_partialMolarVolume 3.43261100E+004 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 7.30127772E+002 1.46025749E+003 -rism_totalCharge 8.25949685E-004 -6.18856300E+002 6.18857126E+002 -rism_excessParticles -1.14400004E+003 -2.28799814E+003 -rism_excessCharge 8.25949685E-004 9.69654438E+002 -9.69653612E+002 +rism_totalParticlesBox 7.30127772E+002 1.46025749E+003 +rism_totalChargeBox 8.25949685E-004 -6.18856300E+002 6.18857126E+002 +rism_excessParticlesBox -1.14400004E+003 -2.28799814E+003 +rism_excessChargeBox 8.25949685E-004 9.69654438E+002 -9.69653612E+002 rism_KirkwoodBuff -3.43242001E+004 -3.43241709E+004 rism_DCFintegral -1.24790254E+006 3.58543941E+005 @@ -143,5 +142,4 @@ Finished MME | Potential 285.488 ( 75.41%) | Solve 3D-RISM 378.596 ( 99.99%) | 3D-RISM 378.640 ( 99.97%) -|3D-RISM Total 378.763 (100.00%) - +|3D-RISM Total 378.763 (100.00%) \ No newline at end of file diff --git AmberTools/test/rism3d.periodic/1ahoa/1ahoao.kh.r3d.save AmberTools/test/rism3d.periodic/1ahoa/1ahoao.kh.r3d.save index c621b37..8b72e62 100644 --- AmberTools/test/rism3d.periodic/1ahoa/1ahoao.kh.r3d.save +++ AmberTools/test/rism3d.periodic/1ahoa/1ahoao.kh.r3d.save @@ -48,10 +48,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -74,11 +74,10 @@ rism_excessChemicalPotentialGF 2.13284750E+003 1.05891413E+004 -8.456 rism_excessChemicalPotentialUC -1.65559880E+003 rism_solventPotentialEnergy -3.08556250E+003 -1.67023606E+003 -1.41532644E+003 rism_partialMolarVolume 3.43302710E+004 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 7.29990571E+002 1.45997864E+003 -rism_totalCharge -1.06130003E-003 -6.18740009E+002 6.18738947E+002 -rism_excessParticles -1.14413725E+003 -2.28827699E+003 -rism_excessCharge -1.06130003E-003 9.69770730E+002 -9.69771791E+002 +rism_totalParticlesBox 7.29990571E+002 1.45997864E+003 +rism_totalChargeBox -1.06130003E-003 -6.18740009E+002 6.18738947E+002 +rism_excessParticlesBox -1.14413725E+003 -2.28827699E+003 +rism_excessChargeBox -1.06130003E-003 9.69770730E+002 -9.69771791E+002 rism_KirkwoodBuff -3.43283166E+004 -3.43283542E+004 rism_DCFintegral -1.24211412E+006 3.55617554E+005 @@ -139,5 +138,4 @@ Finished MME | Potential 513.460 ( 85.85%) | Solve 3D-RISM 598.118 ( 99.99%) | 3D-RISM 598.154 ( 99.98%) -|3D-RISM Total 598.279 (100.00%) - +|3D-RISM Total 598.279 (100.00%) \ No newline at end of file diff --git AmberTools/test/rism3d.periodic/1d23/1d23.kh.ewald.r3d.save AmberTools/test/rism3d.periodic/1d23/1d23.kh.ewald.r3d.save index e63578f..2219515 100644 --- AmberTools/test/rism3d.periodic/1d23/1d23.kh.ewald.r3d.save +++ AmberTools/test/rism3d.periodic/1d23/1d23.kh.ewald.r3d.save @@ -48,10 +48,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- |rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- |rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- @@ -75,11 +75,10 @@ rism_excessChemicalPotentialGF -1.83508076E+002 4.43002388E+003 -4.597 rism_excessChemicalPotentialUC -2.71138731E+003 rism_solventPotentialEnergy -3.68528346E+003 -3.36361922E+003 -2.92642862E+002 -1.44502456E+001 -1.45711339E+001 rism_partialMolarVolume 2.28656760E+004 -rism_bulkCharge 0.00000000E+000 -2.82034086E-002 2.82034086E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 9.49447679E+002 1.89889495E+003 1.35831082E+000 1.35896293E+000 -rism_totalCharge -8.25905195E-004 -8.04751854E+002 8.04751680E+002 1.35831082E+000 -1.35896293E+000 -rism_excessParticles -7.60029707E+002 -1.52005982E+003 -1.73556814E+000 -1.73491603E+000 -rism_excessCharge -8.25905195E-004 6.44201180E+002 -6.44201354E+002 -1.73556814E+000 1.73491603E+000 +rism_totalParticlesBox 9.49447679E+002 1.89889495E+003 1.35831082E+000 1.35896293E+000 +rism_totalChargeBox -8.25905195E-004 -8.04751854E+002 8.04751680E+002 1.35831082E+000 -1.35896293E+000 +rism_excessParticlesBox -7.60029707E+002 -1.52005982E+003 -1.73556814E+000 -1.73491603E+000 +rism_excessChargeBox -8.25905195E-004 6.44201180E+002 -6.44201354E+002 -1.73556814E+000 1.73491603E+000 rism_KirkwoodBuff -2.28412526E+004 -2.28412588E+004 -2.88198065E+004 -2.88089778E+004 rism_DCFintegral -7.91341305E+005 2.17297679E+005 3.54800595E+005 -1.11158035E+006 @@ -140,5 +139,4 @@ Finished MME | Potential 407.714 ( 56.13%) | Solve 3D-RISM 726.435 ( 99.91%) | 3D-RISM 727.079 ( 99.89%) -|3D-RISM Total 727.888 (100.00%) - +|3D-RISM Total 727.888 (100.00%) \ No newline at end of file diff --git AmberTools/test/rism3d.periodic/1d23/1d23.kh.pme.r3d.save AmberTools/test/rism3d.periodic/1d23/1d23.kh.pme.r3d.save index 9239060..0f14c7e 100644 --- AmberTools/test/rism3d.periodic/1d23/1d23.kh.pme.r3d.save +++ AmberTools/test/rism3d.periodic/1d23/1d23.kh.pme.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- |rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- |rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- @@ -74,11 +74,10 @@ solutePotentialEnergy 3.06569806E+004 -1.48064519E+003 3 rism_excessChemicalPotential 7.17293479E+002 3.12626308E+003 -2.39484363E+003 -1.68393619E+001 2.71338154E+000 rism_solventPotentialEnergy -3.68653738E+003 -3.95169861E+003 2.94166938E+002 -1.34477733E+001 -1.55579289E+001 rism_partialMolarVolume 2.28649880E+004 -rism_bulkCharge 0.00000000E+000 -2.82034086E-002 2.82034086E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 9.49471557E+002 1.89894246E+003 1.35792136E+000 1.35857900E+000 -rism_totalCharge -9.33451941E-004 -8.04772092E+002 8.04771817E+002 1.35792136E+000 -1.35857900E+000 -rism_excessParticles -7.60005829E+002 -1.52001231E+003 -1.73595760E+000 -1.73529996E+000 -rism_excessCharge -9.33451941E-004 6.44180941E+002 -6.44181217E+002 -1.73595760E+000 1.73529996E+000 +rism_totalParticlesBox 9.49471557E+002 1.89894246E+003 1.35792136E+000 1.35857900E+000 +rism_totalChargeBox -9.33451941E-004 -8.04772092E+002 8.04771817E+002 1.35792136E+000 -1.35857900E+000 +rism_excessParticlesBox -7.60005829E+002 -1.52001231E+003 -1.73595760E+000 -1.73529996E+000 +rism_excessChargeBox -9.33451941E-004 6.44180941E+002 -6.44181217E+002 -1.73595760E+000 1.73529996E+000 rism_KirkwoodBuff -2.28405350E+004 -2.28405448E+004 -2.88262736E+004 -2.88153532E+004 rism_DCFintegral -6.84105756E+005 1.63685284E+005 2.28249837E+005 -9.85020568E+005 @@ -141,5 +140,4 @@ Finished MME | Potential 62.025 ( 50.98%) | Solve 3D-RISM 121.664 ( 99.97%) | 3D-RISM 121.697 ( 99.26%) -|3D-RISM Total 122.598 (100.00%) - +|3D-RISM Total 122.598 (100.00%) \ No newline at end of file diff --git AmberTools/test/rism3d.periodic/1d23/1d23.khs.r3d.save AmberTools/test/rism3d.periodic/1d23/1d23.khs.r3d.save index bb0cf11..bc55b20 100644 --- AmberTools/test/rism3d.periodic/1d23/1d23.khs.r3d.save +++ AmberTools/test/rism3d.periodic/1d23/1d23.khs.r3d.save @@ -46,10 +46,10 @@ default_name |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ |rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ |rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ @@ -71,11 +71,10 @@ rism_excessChemicalPotentialGF -1.91288049E+002 1.68518108E+003 -1.886 rism_excessChemicalPotentialUC -2.03240692E+002 rism_solventPotentialEnergy -3.89935627E+003 -3.52609702E+003 -2.73314563E+002 -9.99446855E+001 rism_partialMolarVolume 1.13976439E+002 -rism_bulkCharge 1.41520212E-003 -2.82250860E-002 2.82250860E-002 1.41520212E-003 -rism_totalParticles 9.58479769E+002 1.91728554E+003 7.25753513E+001 -rism_totalCharge 7.27135116E+001 -8.12407453E+002 8.12545613E+002 7.25753513E+001 -rism_excessParticles -7.52311541E+002 -1.50429708E+003 -1.30804273E-001 -rism_excessCharge 7.35604973E-003 6.37659263E+002 -6.37521103E+002 -1.30804273E-001 +rism_totalParticlesBox 9.58479769E+002 1.91728554E+003 7.25753513E+001 +rism_totalChargeBox 7.27135116E+001 -8.12407453E+002 8.12545613E+002 7.25753513E+001 +rism_excessParticlesBox -7.52311541E+002 -1.50429708E+003 -1.30804273E-001 +rism_excessChargeBox 7.35604973E-003 6.37659263E+002 -6.37521103E+002 -1.30804273E-001 rism_KirkwoodBuff -2.25919334E+004 -2.25870384E+004 -9.24279797E+001 rism_DCFintegral -5.25699484E+005 8.00756809E+004 -2.62152456E+005 @@ -136,5 +135,4 @@ Finished MME | Potential 235.541 ( 73.11%) | Solve 3D-RISM 322.190 ( 99.99%) | 3D-RISM 322.208 ( 99.97%) -|3D-RISM Total 322.290 (100.00%) - +|3D-RISM Total 322.290 (100.00%) \ No newline at end of file diff --git AmberTools/test/rism3d.periodic/2g0r/2g0r_uc_dry.kh_pme.r3d.save AmberTools/test/rism3d.periodic/2g0r/2g0r_uc_dry.kh_pme.r3d.save index 00db40b..8d2db6e 100644 --- AmberTools/test/rism3d.periodic/2g0r/2g0r_uc_dry.kh_pme.r3d.save +++ AmberTools/test/rism3d.periodic/2g0r/2g0r_uc_dry.kh_pme.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -76,11 +76,10 @@ rism_excessChemicalPotentialGF 1.12738659E+004 2.48526742E+004 -1.357 rism_excessChemicalPotentialUC -3.77157259E+003 rism_solventPotentialEnergy -9.44055159E+003 -1.77630933E+004 8.32254171E+003 rism_partialMolarVolume 1.36308255E+005 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 6.46922307E+003 1.29384522E+004 -rism_totalCharge 2.55235041E-003 -5.48331348E+003 5.48331603E+003 -rism_excessParticles -4.54299150E+003 -9.08597697E+003 -rism_excessCharge 2.55235041E-003 3.85063960E+003 -3.85063705E+003 +rism_totalParticlesBox 6.46922307E+003 1.29384522E+004 +rism_totalChargeBox 2.55235041E-003 -5.48331348E+003 5.48331603E+003 +rism_excessParticlesBox -4.54299150E+003 -9.08597697E+003 +rism_excessChargeBox 2.55235041E-003 3.85063960E+003 -3.85063705E+003 rism_KirkwoodBuff -1.36306419E+005 -1.36306329E+005 rism_DCFintegral -4.31850188E+006 1.10527949E+006 @@ -138,5 +137,4 @@ Finished MME | Potential 2817.890 ( 91.08%) | Solve 3D-RISM 3093.745 ( 99.98%) | 3D-RISM 3094.314 ( 99.99%) -|3D-RISM Total 3094.651 (100.00%) - +|3D-RISM Total 3094.651 (100.00%) \ No newline at end of file diff --git AmberTools/test/rism3d.periodic/2igd/2igd.kh.ewald.r3d.save AmberTools/test/rism3d.periodic/2igd/2igd.kh.ewald.r3d.save index 016349f..8cbe36a 100644 --- AmberTools/test/rism3d.periodic/2igd/2igd.kh.ewald.r3d.save +++ AmberTools/test/rism3d.periodic/2igd/2igd.kh.ewald.r3d.save @@ -48,10 +48,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -75,11 +75,10 @@ rism_excessChemicalPotentialGF 1.67523355E+003 9.45321894E+003 -7.777 rism_excessChemicalPotentialUC -1.93377899E+003 rism_solventPotentialEnergy -3.29305128E+003 -1.89617338E+003 -1.39687790E+003 rism_partialMolarVolume 3.27047664E+004 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 9.14636551E+002 1.82927158E+003 -rism_totalCharge -6.46368728E-004 -7.75245941E+002 7.75245295E+002 -rism_excessParticles -1.08996068E+003 -2.17992288E+003 -rism_excessCharge -6.46368728E-004 9.23850672E+002 -9.23851318E+002 +rism_totalParticlesBox 9.14636551E+002 1.82927158E+003 +rism_totalChargeBox -6.46368728E-004 -7.75245941E+002 7.75245295E+002 +rism_excessParticlesBox -1.08996068E+003 -2.17992288E+003 +rism_excessChargeBox -6.46368728E-004 9.23850672E+002 -9.23851318E+002 rism_KirkwoodBuff -3.27028208E+004 -3.27028437E+004 rism_DCFintegral -1.15004615E+006 3.22152581E+005 @@ -140,5 +139,4 @@ Finished MME | Potential 725.363 ( 80.34%) | Solve 3D-RISM 902.844 ( 99.95%) | 3D-RISM 903.252 ( 99.99%) -|3D-RISM Total 903.351 (100.00%) - +|3D-RISM Total 903.351 (100.00%) \ No newline at end of file diff --git AmberTools/test/rism3d.periodic/2igd/2igd.kh.pme.r3d.save AmberTools/test/rism3d.periodic/2igd/2igd.kh.pme.r3d.save index bc0239e..27655b7 100644 --- AmberTools/test/rism3d.periodic/2igd/2igd.kh.pme.r3d.save +++ AmberTools/test/rism3d.periodic/2igd/2igd.kh.pme.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -74,11 +74,10 @@ solutePotentialEnergy 1.63775572E+003 -1.87220201E+003 -1 rism_excessChemicalPotential 2.84639036E+003 9.70901814E+003 -6.86262778E+003 rism_solventPotentialEnergy -3.29387820E+003 -1.94991879E+003 -1.34395942E+003 rism_partialMolarVolume 3.27042862E+004 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 9.14651684E+002 1.82930449E+003 -rism_totalCharge 4.77267084E-004 -7.75258768E+002 7.75259246E+002 -rism_excessParticles -1.08994554E+003 -2.17988996E+003 -rism_excessCharge 4.77267084E-004 9.23837845E+002 -9.23837367E+002 +rism_totalParticlesBox 9.14651684E+002 1.82930449E+003 +rism_totalChargeBox 4.77267084E-004 -7.75258768E+002 7.75259246E+002 +rism_excessParticlesBox -1.08994554E+003 -2.17988996E+003 +rism_excessChargeBox 4.77267084E-004 9.23837845E+002 -9.23837367E+002 rism_KirkwoodBuff -3.27023667E+004 -3.27023498E+004 rism_DCFintegral -1.13819393E+006 3.16230182E+005 @@ -141,5 +140,4 @@ Finished MME | Potential 102.923 ( 76.36%) | Solve 3D-RISM 134.790 ( 99.99%) | 3D-RISM 134.805 ( 99.91%) -|3D-RISM Total 134.925 (100.00%) - +|3D-RISM Total 134.925 (100.00%) \ No newline at end of file diff --git AmberTools/test/rism3d.periodic/4lzta/4lzta.kh.r3d.save AmberTools/test/rism3d.periodic/4lzta/4lzta.kh.r3d.save index 9c25aa1..4f7b946 100644 --- AmberTools/test/rism3d.periodic/4lzta/4lzta.kh.r3d.save +++ AmberTools/test/rism3d.periodic/4lzta/4lzta.kh.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -75,11 +75,10 @@ rism_excessChemicalPotentialGF 1.56814004E+003 4.54639000E+003 -2.978 rism_excessChemicalPotentialUC -3.95960737E+002 rism_solventPotentialEnergy -1.14112327E+003 -1.21417089E+003 7.30476159E+001 rism_partialMolarVolume 1.78033805E+004 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 2.73218280E+002 5.46435232E+002 -rism_totalCharge -5.62655780E-004 -2.31579814E+002 2.31579252E+002 -rism_excessParticles -5.93308497E+002 -1.18661832E+003 -rism_excessCharge -5.62655780E-004 5.02888283E+002 -5.02888845E+002 +rism_totalParticlesBox 2.73218280E+002 5.46435232E+002 +rism_totalChargeBox -5.62655780E-004 -2.31579814E+002 2.31579252E+002 +rism_excessParticlesBox -5.93308497E+002 -1.18661832E+003 +rism_excessChargeBox -5.62655780E-004 5.02888283E+002 -5.02888845E+002 rism_KirkwoodBuff -1.78014325E+004 -1.78014524E+004 rism_DCFintegral -5.83591352E+005 1.54148275E+005 @@ -143,4 +142,3 @@ Finished MME | Solve 3D-RISM 206.140 ( 99.93%) | 3D-RISM 206.278 ( 99.91%) |3D-RISM Total 206.457 (100.00%) - diff --git AmberTools/test/rism3d.periodic/4lzta/4lzta.kh_pme.r3d.save AmberTools/test/rism3d.periodic/4lzta/4lzta.kh_pme.r3d.save index 563c6bc..b5f8347 100644 --- AmberTools/test/rism3d.periodic/4lzta/4lzta.kh_pme.r3d.save +++ AmberTools/test/rism3d.periodic/4lzta/4lzta.kh_pme.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -76,11 +76,10 @@ rism_excessChemicalPotentialGF 1.56807772E+003 4.58042572E+003 -3.012 rism_excessChemicalPotentialUC -3.96018268E+002 rism_solventPotentialEnergy -1.14117888E+003 -1.20604673E+003 6.48678482E+001 rism_partialMolarVolume 1.78033371E+004 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 2.73219715E+002 5.46438118E+002 -rism_totalCharge -5.55921669E-004 -2.31581031E+002 2.31580475E+002 -rism_excessParticles -5.93307062E+002 -1.18661544E+003 -rism_excessCharge -5.55921669E-004 5.02887066E+002 -5.02887622E+002 +rism_totalParticlesBox 2.73219715E+002 5.46438118E+002 +rism_totalChargeBox -5.55921669E-004 -2.31581031E+002 2.31580475E+002 +rism_excessParticlesBox -5.93307062E+002 -1.18661544E+003 +rism_excessChargeBox -5.55921669E-004 5.02887066E+002 -5.02887622E+002 rism_KirkwoodBuff -1.78013895E+004 -1.78014091E+004 rism_DCFintegral -5.86215691E+005 1.55460780E+005 @@ -143,4 +142,3 @@ Finished MME | Solve 3D-RISM 159.238 ( 99.92%) | 3D-RISM 159.369 ( 99.90%) |3D-RISM Total 159.536 (100.00%) - diff --git AmberTools/test/rism3d.periodic/4lzta/4lzta_5.kh.ewald.r3d.save AmberTools/test/rism3d.periodic/4lzta/4lzta_5.kh.ewald.r3d.save index 67e1c36..cb26bef 100644 --- AmberTools/test/rism3d.periodic/4lzta/4lzta_5.kh.ewald.r3d.save +++ AmberTools/test/rism3d.periodic/4lzta/4lzta_5.kh.ewald.r3d.save @@ -48,10 +48,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -75,11 +75,10 @@ rism_excessChemicalPotentialGF 1.58797586E+003 4.58575619E+003 -2.997 rism_excessChemicalPotentialUC -3.82542664E+002 rism_solventPotentialEnergy -1.13012593E+003 -1.19937000E+003 6.92440674E+001 rism_partialMolarVolume 1.78615194E+004 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 2.71279839E+002 5.42560467E+002 -rism_totalCharge 3.33848874E-004 -2.29936792E+002 2.29937126E+002 -rism_excessParticles -5.95246938E+002 -1.19049309E+003 -rism_excessCharge 3.33848874E-004 5.04531305E+002 -5.04530971E+002 +rism_totalParticlesBox 2.71279839E+002 5.42560467E+002 +rism_totalChargeBox 3.33848874E-004 -2.29936792E+002 2.29937126E+002 +rism_excessParticlesBox -5.95246938E+002 -1.19049309E+003 +rism_excessChargeBox 3.33848874E-004 5.04531305E+002 -5.04530971E+002 rism_KirkwoodBuff -1.78595928E+004 -1.78595810E+004 rism_DCFintegral -5.86080089E+005 1.54943092E+005 @@ -142,4 +141,3 @@ Finished MME | Solve 3D-RISM 276.700 ( 99.93%) | 3D-RISM 276.886 ( 99.95%) |3D-RISM Total 277.018 (100.00%) - diff --git AmberTools/test/rism3d.periodic/4lzta/4lzta_5.kh.pme.r3d.save AmberTools/test/rism3d.periodic/4lzta/4lzta_5.kh.pme.r3d.save index 891992c..2cc8f7c 100644 --- AmberTools/test/rism3d.periodic/4lzta/4lzta_5.kh.pme.r3d.save +++ AmberTools/test/rism3d.periodic/4lzta/4lzta_5.kh.pme.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -69,77 +69,76 @@ Running MME |internal angles [°]: 88.520, 108.530, 111.890 |inscribed sphere radius [A]: 11.920 |Switching to KH closure -|RXRISM converged in 507 steps -solutePotentialEnergy 1.01541926E+010 1.01541924E+010 -9.40116519E+003 1.58893966E+002 4.67065108E+002 2.09104269E+003 0.00000000E+000 6.12032561E+002 4.15874301E+003 0.00000000E+000 2.19016602E+003 -rism_excessChemicalPotential 2.19016602E+003 4.83463397E+003 -2.64446795E+003 -rism_solventPotentialEnergy -1.13044517E+003 -1.19132404E+003 6.08788741E+001 -rism_partialMolarVolume 1.78613236E+004 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 2.71286382E+002 5.42573495E+002 -rism_totalCharge 3.09371530E-004 -2.29942338E+002 2.29942647E+002 -rism_excessParticles -5.95240395E+002 -1.19048006E+003 -rism_excessCharge 3.09371530E-004 5.04525759E+002 -5.04525450E+002 -rism_KirkwoodBuff -1.78593965E+004 -1.78593856E+004 -rism_DCFintegral -5.88767311E+005 1.56288217E+005 +|RXRISM converged in 563 steps +solutePotentialEnergy 1.01541923E+010 1.01541924E+010 -9.40116519E+003 1.58893966E+002 4.67065108E+002 2.09104269E+003 0.00000000E+000 6.12032561E+002 4.15874301E+003 0.00000000E+000 1.85761648E+003 +rism_excessChemicalPotential 1.85761648E+003 5.04447056E+003 -3.18685407E+003 +rism_solventPotentialEnergy -1.44787526E+003 -1.37364660E+003 -7.42286651E+001 +rism_partialMolarVolume 1.77494012E+004 +rism_totalParticlesBox 2.75016520E+002 5.50034249E+002 +rism_totalChargeBox 5.12775973E-004 -2.33104002E+002 2.33104515E+002 +rism_excessParticlesBox -5.91510258E+002 -1.18301931E+003 +rism_excessChargeBox 5.12775973E-004 5.01364095E+002 -5.01363582E+002 +rism_KirkwoodBuff -1.77474787E+004 -1.77474606E+004 +rism_DCFintegral -6.28491551E+005 1.77015762E+005 Finished MME 3D-RISM processing complete. -|3D-RISM memory allocation summary -|Type Maximum -|Integer 0.00097 GB -|Real 0.09141 GB -|Logical 0.00000 GB -|Character 0.00000 GB -|------------------------ -|Total 0.09189 GB - |Timing summary: -| Initialize 0.126 +| Initialize 0.144 | Molec. Dyn. 0.000 | Normal Mode 0.000 | Conj. Grad. 0.000 | Newton 0.000 |------------------------- -| Total 0.126 +| Total 0.144 |1st derivative timing summary: | constraints 0.000 | bonds 0.000 | angles 0.000 | torsions 0.001 -| pairlist 0.026 -| nonbond 0.034 +| pairlist 0.029 +| nonbond 0.035 | gen. Born 0.000 | Poisson Boltzmann 0.000 -| 3D-RISM 40.269 +| 3D-RISM 57.224 | Other 0.000 |------------------------- -| Total 40.331 +| Total 57.288 + +|3D-RISM memory allocation summary +|Type Maximum +|Integer 0.00097 GB +|Real 0.09141 GB +|Logical 0.00000 GB +|Character 0.00000 GB +|------------------------ +|Total 0.09189 GB |CPU Timer summary for 3D-RISM Total -| 3D-RISM initialization 0.120 ( 0.28%) -| Excess Chemical Potential 0.004 ( 56.76%) -| Other 0.003 ( 43.24%) -| Thermodynamics 0.007 ( 0.02%) -| Solvation box resize 0.376 ( 0.89%) -| FFT 7.141 ( 44.95%) -| Overlap 0.680 ( 18.60%) -| Lapack 0.003 ( 0.09%) -| Project 2.968 ( 81.16%) -| Other 0.005 ( 0.13%) -| MDIIS Advance 3.656 ( 23.02%) -| Other 5.088 ( 32.03%) -| R1RISM 15.885 ( 99.98%) -| Other 0.004 ( 0.02%) -| RXRISM 15.889 ( 37.59%) -| Lennard-Jones 12.169 ( 46.80%) -| Long-Range Coulomb 0.014 ( 0.10%) -| Short-Range Coulomb 13.815 ( 99.89%) -| Coulomb 13.830 ( 53.19%) -| Potential 26.002 ( 61.52%) -| Solve 3D-RISM 42.269 ( 99.98%) -| 3D-RISM 42.277 ( 99.72%) -|3D-RISM Total 42.396 (100.00%) +| 3D-RISM initialization 0.140 ( 0.23%) +| Excess Chemical Potential 0.016 ( 80.65%) +| Other 0.004 ( 19.35%) +| Thermodynamics 0.020 ( 0.03%) +| Solvation box resize 0.482 ( 0.80%) +| FFT 9.998 ( 33.08%) +| Overlap 1.330 ( 16.69%) +| Lapack 0.006 ( 0.07%) +| Project 6.619 ( 83.09%) +| Other 0.011 ( 0.14%) +| MDIIS Advance 7.966 ( 26.36%) +| Other 12.263 ( 40.57%) +| R1RISM 30.227 ( 99.98%) +| Other 0.005 ( 0.02%) +| RXRISM 30.232 ( 50.13%) +| Lennard-Jones 13.786 ( 46.59%) +| Long-Range Coulomb 0.017 ( 0.11%) +| Short-Range Coulomb 15.781 ( 99.88%) +| Coulomb 15.799 ( 53.40%) +| Potential 29.589 ( 49.07%) +| Solve 3D-RISM 60.306 ( 99.97%) +| 3D-RISM 60.327 ( 99.77%) +|3D-RISM Total 60.466 (100.00%) diff --git AmberTools/test/rism3d.periodic/PH4+/PH4+.kh.ewald.r3d.save AmberTools/test/rism3d.periodic/PH4+/PH4+.kh.ewald.r3d.save index a2e1232..4ee6c06 100644 --- AmberTools/test/rism3d.periodic/PH4+/PH4+.kh.ewald.r3d.save +++ AmberTools/test/rism3d.periodic/PH4+/PH4+.kh.ewald.r3d.save @@ -48,10 +48,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- |rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- |rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- @@ -75,11 +75,10 @@ rism_excessChemicalPotentialGF -4.04952839E+001 1.78503712E+002 -2.162 rism_excessChemicalPotentialUC -4.57357715E+001 rism_solventPotentialEnergy -4.89019320E+001 1.19539952E+002 -1.65657307E+002 -1.49203461E+000 -1.29254244E+000 rism_partialMolarVolume 5.77962610E+001 -rism_bulkCharge 0.00000000E+000 -2.82034086E-002 2.82034086E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 8.96513087E+002 1.79302626E+003 1.64044438E+000 1.64043270E+000 -rism_totalCharge 4.78260295E-005 -7.59884494E+002 7.59884530E+002 1.64044438E+000 -1.64043270E+000 -rism_excessParticles -1.89657610E+000 -3.79306692E+000 1.44674734E-002 1.44557881E-002 -rism_excessCharge 4.78260295E-005 1.60753790E+000 -1.60750176E+000 1.44674734E-002 -1.44557881E-002 +rism_totalParticlesBox 8.96513087E+002 1.79302626E+003 1.64044438E+000 1.64043270E+000 +rism_totalChargeBox 4.78260295E-005 -7.59884494E+002 7.59884530E+002 1.64044438E+000 -1.64043270E+000 +rism_excessParticlesBox -1.89657610E+000 -3.79306692E+000 1.44674734E-002 1.44557881E-002 +rism_excessChargeBox 4.78260295E-005 1.60753790E+000 -1.60750176E+000 1.44674734E-002 -1.44557881E-002 rism_KirkwoodBuff -5.69980007E+001 -5.69967193E+001 2.40238210E+002 2.40044171E+002 rism_DCFintegral -5.98681379E+003 2.55694484E+003 8.81312873E+003 -1.00768022E+004 @@ -144,4 +143,3 @@ Finished MME | Other 0.008 ( 0.04%) | 3D-RISM 18.835 ( 95.92%) |3D-RISM Total 19.636 (100.00%) - diff --git AmberTools/test/rism3d.periodic/PH4+/PH4+.kh.pme.r3d.save AmberTools/test/rism3d.periodic/PH4+/PH4+.kh.pme.r3d.save index fbc1071..cf2539c 100644 --- AmberTools/test/rism3d.periodic/PH4+/PH4+.kh.pme.r3d.save +++ AmberTools/test/rism3d.periodic/PH4+/PH4+.kh.pme.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- |rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- |rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- @@ -74,11 +74,10 @@ solutePotentialEnergy -3.43917121E+001 0.00000000E+000 0 rism_excessChemicalPotential -3.71728758E+001 2.08923869E+002 -2.43344900E+002 -1.70538196E+000 -1.04646293E+000 rism_solventPotentialEnergy -4.89033559E+001 1.34218731E+002 -1.80337485E+002 -1.52372523E+000 -1.26087595E+000 rism_partialMolarVolume 5.77962906E+001 -rism_bulkCharge 0.00000000E+000 -2.82034086E-002 2.82034086E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 8.96513116E+002 1.79302625E+003 1.64044476E+000 1.64043312E+000 -rism_totalCharge 1.87184179E-005 -7.59884518E+002 7.59884525E+002 1.64044476E+000 -1.64043312E+000 -rism_excessParticles -1.89654760E+000 -3.79307850E+000 1.44678555E-002 1.44562130E-002 -rism_excessCharge 1.87184179E-005 1.60751375E+000 -1.60750667E+000 1.44678555E-002 -1.44562130E-002 +rism_totalParticlesBox 8.96513116E+002 1.79302625E+003 1.64044476E+000 1.64043312E+000 +rism_totalChargeBox 1.87184179E-005 -7.59884518E+002 7.59884525E+002 1.64044476E+000 -1.64043312E+000 +rism_excessParticlesBox -1.89654760E+000 -3.79307850E+000 1.44678555E-002 1.44562130E-002 +rism_excessChargeBox 1.87184179E-005 1.60751375E+000 -1.60750667E+000 1.44678555E-002 -1.44562130E-002 rism_KirkwoodBuff -5.69971442E+001 -5.69968933E+001 2.40244554E+002 2.40051227E+002 rism_DCFintegral -7.47930696E+003 3.30319118E+003 1.05739730E+004 -1.18376360E+004 @@ -147,4 +146,3 @@ Finished MME | Other 0.005 ( 0.14%) | 3D-RISM 3.788 ( 80.55%) |3D-RISM Total 4.702 (100.00%) - diff --git AmberTools/test/rism3d.periodic/PH4+_triclinic/PH4+_triclinic.kh.ewald.r3d.save AmberTools/test/rism3d.periodic/PH4+_triclinic/PH4+_triclinic.kh.ewald.r3d.save index fef21ec..1675145 100644 --- AmberTools/test/rism3d.periodic/PH4+_triclinic/PH4+_triclinic.kh.ewald.r3d.save +++ AmberTools/test/rism3d.periodic/PH4+_triclinic/PH4+_triclinic.kh.ewald.r3d.save @@ -48,10 +48,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- |rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- |rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- @@ -75,11 +75,10 @@ rism_excessChemicalPotentialGF -2.83699294E+001 1.61041292E+002 -1.873 rism_excessChemicalPotentialUC -3.37433797E+001 rism_solventPotentialEnergy -3.69764386E+001 1.07978931E+002 -1.42828124E+002 -1.21853970E+000 -9.08705279E-001 rism_partialMolarVolume 5.89984145E+001 -rism_bulkCharge 0.00000000E+000 -2.82034086E-002 2.82034086E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 8.63173545E+002 1.72634713E+003 1.57592998E+000 1.57591990E+000 -rism_totalCharge 2.73112997E-005 -7.31625898E+002 7.31625915E+002 1.57592998E+000 -1.57591990E+000 -rism_excessParticles -1.92786899E+000 -3.85569730E+000 1.02356379E-002 1.02255654E-002 -rism_excessCharge 2.73112998E-005 1.63406176E+000 -1.63404452E+000 1.02356379E-002 -1.02255654E-002 +rism_totalParticlesBox 8.63173545E+002 1.72634713E+003 1.57592998E+000 1.57591990E+000 +rism_totalChargeBox 2.73112997E-005 -7.31625898E+002 7.31625915E+002 1.57592998E+000 -1.57591990E+000 +rism_excessParticlesBox -1.92786899E+000 -3.85569730E+000 1.02356379E-002 1.02255654E-002 +rism_excessChargeBox 2.73112998E-005 1.63406176E+000 -1.63404452E+000 1.02356379E-002 -1.02255654E-002 rism_KirkwoodBuff -5.79384492E+001 -5.79378380E+001 1.69966881E+002 1.69799623E+002 rism_DCFintegral -5.38685767E+003 2.24770545E+003 7.68534026E+003 -9.11848184E+003 @@ -144,4 +143,3 @@ Finished MME | Other 0.010 ( 0.03%) | 3D-RISM 30.702 ( 97.44%) |3D-RISM Total 31.509 (100.00%) - diff --git AmberTools/test/rism3d.periodic/PH4+_triclinic/PH4+_triclinic.kh.pme.r3d.save AmberTools/test/rism3d.periodic/PH4+_triclinic/PH4+_triclinic.kh.pme.r3d.save index 9bd39da..07509e0 100644 --- AmberTools/test/rism3d.periodic/PH4+_triclinic/PH4+_triclinic.kh.pme.r3d.save +++ AmberTools/test/rism3d.periodic/PH4+_triclinic/PH4+_triclinic.kh.pme.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- |rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- |rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- @@ -69,40 +69,30 @@ Running MME |internal angles [°]: 88.520, 108.530, 111.890 |inscribed sphere radius [A]: 11.920 |Switching to KH closure -|RXRISM converged in 73 steps -solutePotentialEnergy -2.23513912E+001 0.00000000E+000 0.00000000E+000 2.85609553E-002 2.75260278E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 -2.51325550E+001 -rism_excessChemicalPotential -2.51325550E+001 1.87762086E+002 -2.10802263E+002 -1.40453766E+000 -6.87840002E-001 -rism_solventPotentialEnergy -3.69775489E+001 1.20819852E+002 -1.55670149E+002 -1.24620098E+000 -8.81050789E-001 -rism_partialMolarVolume 5.89981116E+001 -rism_bulkCharge 0.00000000E+000 -2.82034086E-002 2.82034086E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 8.63173575E+002 1.72634713E+003 1.57593009E+000 1.57592002E+000 -rism_totalCharge 3.84186396E-006 -7.31625923E+002 7.31625916E+002 1.57593009E+000 -1.57592002E+000 -rism_excessParticles -1.92783962E+000 -3.85569394E+000 1.02357515E-002 1.02256829E-002 -rism_excessCharge 3.84186395E-006 1.63403687E+000 -1.63404309E+000 1.02357515E-002 -1.02256829E-002 -rism_KirkwoodBuff -5.79375667E+001 -5.79377875E+001 1.69968768E+002 1.69801574E+002 -rism_DCFintegral -6.69259811E+003 2.90057803E+003 9.22586090E+003 -1.06589899E+004 +|RXRISM converged in 81 steps +solutePotentialEnergy -3.41896454E+001 0.00000000E+000 0.00000000E+000 2.85609553E-002 2.75260278E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 -3.69708091E+001 +rism_excessChemicalPotential -3.69708091E+001 2.09020929E+002 -2.43263697E+002 -1.69442384E+000 -1.03361748E+000 +rism_solventPotentialEnergy -4.87188054E+001 1.34215684E+002 -1.80173662E+002 -1.51262848E+000 -1.24819916E+000 +rism_partialMolarVolume 5.79288994E+001 +rism_totalParticlesBox 8.63200556E+002 1.72640107E+003 1.58011290E+000 1.58010134E+000 +rism_totalChargeBox -5.43663161E-006 -7.31648791E+002 7.31648774E+002 1.58011290E+000 -1.58010134E+000 +rism_excessParticlesBox -1.90085877E+000 -3.80175764E+000 1.44185592E-002 1.44070060E-002 +rism_excessChargeBox -5.43663172E-006 1.61116790E+000 -1.61118489E+000 1.44185592E-002 -1.44070060E-002 +rism_KirkwoodBuff -5.71267084E+001 -5.71273108E+001 2.39425969E+002 2.39234124E+002 +rism_DCFintegral -7.49026363E+003 3.30763607E+003 1.05784107E+004 -1.18476898E+004 Finished MME 3D-RISM processing complete. -|3D-RISM memory allocation summary -|Type Maximum -|Integer 0.00097 GB -|Real 0.19197 GB -|Logical 0.00000 GB -|Character 0.00000 GB -|------------------------ -|Total 0.19246 GB - |Timing summary: -| Initialize 0.914 +| Initialize 1.117 | Molec. Dyn. 0.000 | Normal Mode 0.000 | Conj. Grad. 0.000 | Newton 0.000 |------------------------- -| Total 0.914 +| Total 1.117 |1st derivative timing summary: | constraints 0.000 @@ -113,39 +103,47 @@ Finished MME | nonbond 0.000 | gen. Born 0.000 | Poisson Boltzmann 0.000 -| 3D-RISM 5.478 +| 3D-RISM 11.235 | Other 0.000 |------------------------- -| Total 5.478 +| Total 11.235 + +|3D-RISM memory allocation summary +|Type Maximum +|Integer 0.00097 GB +|Real 0.19197 GB +|Logical 0.00000 GB +|Character 0.00000 GB +|------------------------ +|Total 0.19246 GB |CPU Timer summary for 3D-RISM Total -| 3D-RISM initialization 0.909 ( 12.83%) -| 3D-RISM Output 0.001 ( 0.02%) -| Excess Chemical Potential 0.007 ( 56.69%) -| Other 0.005 ( 43.31%) -| Thermodynamics 0.012 ( 0.19%) -| Solvation box resize 0.814 ( 13.21%) -| Cuv propagation 0.004 ( 0.06%) -| FFT 2.168 ( 41.33%) -| Overlap 0.193 ( 16.01%) -| Lapack 0.001 ( 0.05%) -| Project 1.012 ( 83.88%) -| Other 0.001 ( 0.06%) -| MDIIS Advance 1.207 ( 23.01%) -| Other 1.871 ( 35.66%) -| R1RISM 5.245 ( 99.87%) -| Other 0.007 ( 0.13%) -| RXRISM 5.252 ( 85.25%) -| Lennard-Jones 0.032 ( 35.92%) -| Long-Range Coulomb 0.016 ( 30.78%) -| Short-Range Coulomb 0.035 ( 67.15%) -| Other 0.001 ( 2.07%) -| Coulomb 0.052 ( 58.04%) -| Asymptotics 0.002 ( 2.35%) -| Other 0.003 ( 3.69%) -| Potential 0.090 ( 1.47%) -| Solve 3D-RISM 6.160 ( 99.70%) -| Other 0.007 ( 0.11%) -| 3D-RISM 6.179 ( 87.25%) -|3D-RISM Total 7.082 (100.00%) +| 3D-RISM initialization 1.115 ( 8.42%) +| Excess Chemical Potential 0.033 ( 81.79%) +| Other 0.007 ( 18.21%) +| Thermodynamics 0.041 ( 0.33%) +| Solvation box resize 0.968 ( 8.00%) +| Cuv propagation 0.006 ( 0.05%) +| FFT 3.183 ( 28.92%) +| Overlap 0.361 ( 15.64%) +| Lapack 0.001 ( 0.03%) +| Project 1.947 ( 84.26%) +| Other 0.002 ( 0.07%) +| MDIIS Advance 2.310 ( 20.99%) +| Other 5.512 ( 50.08%) +| R1RISM 11.006 ( 99.93%) +| Other 0.008 ( 0.07%) +| RXRISM 11.014 ( 91.10%) +| Lennard-Jones 0.035 ( 34.49%) +| Long-Range Coulomb 0.019 ( 31.83%) +| Short-Range Coulomb 0.039 ( 64.75%) +| Other 0.002 ( 3.42%) +| Coulomb 0.061 ( 59.45%) +| Asymptotics 0.002 ( 1.91%) +| Other 0.004 ( 4.14%) +| Potential 0.102 ( 0.84%) +| Solve 3D-RISM 12.089 ( 99.58%) +| Other 0.010 ( 0.08%) +| 3D-RISM 12.140 ( 91.65%) +|3D-RISM Total 13.245 (100.00%) diff --git AmberTools/test/rism3d.periodic/fav8/fav8_2x2x2.kh.ewald.r3d.save AmberTools/test/rism3d.periodic/fav8/fav8_2x2x2.kh.ewald.r3d.save index fd4eff7..5404f8f 100644 --- AmberTools/test/rism3d.periodic/fav8/fav8_2x2x2.kh.ewald.r3d.save +++ AmberTools/test/rism3d.periodic/fav8/fav8_2x2x2.kh.ewald.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -76,11 +76,10 @@ rism_excessChemicalPotentialGF 2.87832385E+003 6.35375787E+003 -3.475 rism_excessChemicalPotentialUC 6.28474769E+002 rism_solventPotentialEnergy -2.30722099E+002 9.90381484E+000 -2.40625914E+002 rism_partialMolarVolume 2.03919970E+004 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 6.58431705E+001 1.31685311E+002 -rism_totalCharge -4.36569414E-004 -5.58086714E+001 5.58082348E+001 -rism_excessParticles -6.79585294E+002 -1.35917162E+003 -rism_excessCharge -4.36569414E-004 5.76016495E+002 -5.76016932E+002 +rism_totalParticlesBox 6.58431705E+001 1.31685311E+002 +rism_totalChargeBox -4.36569414E-004 -5.58086714E+001 5.58082348E+001 +rism_excessParticlesBox -6.79585294E+002 -1.35917162E+003 +rism_excessChargeBox -4.36569414E-004 5.76016495E+002 -5.76016932E+002 rism_KirkwoodBuff -2.03900531E+004 -2.03900685E+004 rism_DCFintegral -6.42521516E+005 1.63597205E+005 @@ -143,4 +142,3 @@ Finished MME | Solve 3D-RISM 772.978 ( 99.94%) | 3D-RISM 773.477 ( 99.97%) |3D-RISM Total 773.687 (100.00%) - diff --git AmberTools/test/rism3d.periodic/fav8/fav8_2x2x2.kh.pme.r3d.save AmberTools/test/rism3d.periodic/fav8/fav8_2x2x2.kh.pme.r3d.save index 6f30b89..ec9f3f1 100644 --- AmberTools/test/rism3d.periodic/fav8/fav8_2x2x2.kh.pme.r3d.save +++ AmberTools/test/rism3d.periodic/fav8/fav8_2x2x2.kh.pme.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 -|rism_excessParticles [#] ExNum_O ExNum_H1 -|rism_excessCharge [e] Total ExChg_O ExChg_H1 +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 |rism_KirkwoodBuff [A^3] KB_O KB_H1 |rism_DCFintegral [A^3] DCFI_O DCFI_H1 @@ -76,11 +76,10 @@ rism_excessChemicalPotentialGF 2.87831210E+003 6.35360056E+003 -3.475 rism_excessChemicalPotentialUC 6.28465729E+002 rism_solventPotentialEnergy -2.30738082E+002 9.90464104E+000 -2.40642723E+002 rism_partialMolarVolume 2.03919725E+004 -rism_bulkCharge 0.00000000E+000 -2.82498772E-002 2.82498772E-002 -rism_totalParticles 6.58431319E+001 1.31687821E+002 -rism_totalCharge 6.60180249E-004 -5.58086386E+001 5.58092988E+001 -rism_excessParticles -6.79585332E+002 -1.35916911E+003 -rism_excessCharge 6.60180249E-004 5.76016528E+002 -5.76015868E+002 +rism_totalParticlesBox 6.58431319E+001 1.31687821E+002 +rism_totalChargeBox 6.60180249E-004 -5.58086386E+001 5.58092988E+001 +rism_excessParticlesBox -6.79585332E+002 -1.35916911E+003 +rism_excessChargeBox 6.60180249E-004 5.76016528E+002 -5.76015868E+002 rism_KirkwoodBuff -2.03900542E+004 -2.03900308E+004 rism_DCFintegral -6.42504824E+005 1.63589049E+005 @@ -142,4 +141,3 @@ Finished MME | Solve 3D-RISM 596.531 ( 99.92%) | 3D-RISM 597.037 ( 99.96%) |3D-RISM Total 597.251 (100.00%) - diff --git AmberTools/test/rism3d.periodic/imidazoleH+/imidazoleH+.kh.ewald.r3d.save AmberTools/test/rism3d.periodic/imidazoleH+/imidazoleH+.kh.ewald.r3d.save index 8be6c33..eb74cf9 100644 --- AmberTools/test/rism3d.periodic/imidazoleH+/imidazoleH+.kh.ewald.r3d.save +++ AmberTools/test/rism3d.periodic/imidazoleH+/imidazoleH+.kh.ewald.r3d.save @@ -48,10 +48,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- |rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- |rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- @@ -189,11 +189,10 @@ rism_excessChemicalPotentialGF -2.40643231E+001 1.80002092E+002 -2.021 rism_excessChemicalPotentialUC -3.45832203E+001 rism_solventPotentialEnergy -3.96532916E+001 1.30884036E+002 -1.68526145E+002 -1.42784546E+000 -5.83336592E-001 rism_partialMolarVolume 1.05519833E+002 -rism_bulkCharge 0.00000000E+000 -2.82034086E-002 2.82034086E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 8.94950902E+002 1.78990336E+003 1.62500233E+000 1.62498790E+000 -rism_totalCharge 6.75166816E-004 -7.58560385E+002 7.58561046E+002 1.62500233E+000 -1.62498790E+000 -rism_excessParticles -3.45876144E+000 -6.91596382E+000 -9.74579601E-004 -9.89012759E-004 -rism_excessCharge 6.75166816E-004 2.93164620E+000 -2.93098547E+000 -9.74579601E-004 9.89012759E-004 +rism_totalParticlesBox 8.94950902E+002 1.78990336E+003 1.62500233E+000 1.62498790E+000 +rism_totalChargeBox 6.75166816E-004 -7.58560385E+002 7.58561046E+002 1.62500233E+000 -1.62498790E+000 +rism_excessParticlesBox -3.45876144E+000 -6.91596382E+000 -9.74579601E-004 -9.89012759E-004 +rism_excessChargeBox 6.75166816E-004 2.93164620E+000 -2.93098547E+000 -9.74579601E-004 9.89012759E-004 rism_KirkwoodBuff -1.03946521E+002 -1.03923094E+002 -1.61832859E+001 -1.64229543E+001 rism_DCFintegral -4.99478504E+003 1.68894725E+003 6.72505767E+003 -9.93866438E+003 @@ -258,4 +257,3 @@ Finished MME | Other 0.012 ( 0.07%) | 3D-RISM 16.104 ( 92.06%) |3D-RISM Total 17.492 (100.00%) - diff --git AmberTools/test/rism3d.periodic/imidazoleH+/imidazoleH+.kh.pme.r3d.save AmberTools/test/rism3d.periodic/imidazoleH+/imidazoleH+.kh.pme.r3d.save index d1765a3..e24132b 100644 --- AmberTools/test/rism3d.periodic/imidazoleH+/imidazoleH+.kh.pme.r3d.save +++ AmberTools/test/rism3d.periodic/imidazoleH+/imidazoleH+.kh.pme.r3d.save @@ -49,10 +49,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotential [kcal/mol] Total ExcChemPot_O ExcChemPot_H1 ExcChemPot_Na+ ExcChemPot_Cl- |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- |rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- |rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- @@ -74,11 +74,10 @@ solutePotentialEnergy 4.91021550E+001 -5.29759136E-003 3 rism_excessChemicalPotential -1.82784714E+001 2.11521187E+002 -2.27859649E+002 -1.60211272E+000 -3.37896842E-001 rism_solventPotentialEnergy -3.96955286E+001 1.45532476E+002 -1.83216666E+002 -1.45923971E+000 -5.52098913E-001 rism_partialMolarVolume 1.05530168E+002 -rism_bulkCharge 0.00000000E+000 -2.82034086E-002 2.82034086E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 8.94951437E+002 1.78990171E+003 1.62500566E+000 1.62499495E+000 -rism_totalCharge -4.81739366E-004 -7.58560838E+002 7.58560346E+002 1.62500566E+000 -1.62499495E+000 -rism_excessParticles -3.45822696E+000 -6.91761590E+000 -9.71253973E-004 -9.81961528E-004 -rism_excessCharge -4.81739366E-004 2.93119317E+000 -2.93168562E+000 -9.71253973E-004 9.81961528E-004 +rism_totalParticlesBox 8.94951437E+002 1.78990171E+003 1.62500566E+000 1.62499495E+000 +rism_totalChargeBox -4.81739366E-004 -7.58560838E+002 7.58560346E+002 1.62500566E+000 -1.62499495E+000 +rism_excessParticlesBox -3.45822696E+000 -6.91761590E+000 -9.71253973E-004 -9.81961528E-004 +rism_excessChargeBox -4.81739366E-004 2.93119317E+000 -2.93168562E+000 -9.71253973E-004 9.81961528E-004 rism_KirkwoodBuff -1.03930458E+002 -1.03947919E+002 -1.61280625E+001 -1.63058658E+001 rism_DCFintegral -6.49186498E+003 2.43740642E+003 8.49114518E+003 -1.17049013E+004 @@ -147,4 +146,3 @@ Finished MME | Other 0.005 ( 0.09%) | 3D-RISM 5.932 ( 86.31%) |3D-RISM Total 6.873 (100.00%) - diff --git AmberTools/test/rism3d.periodic/scorpion-venom/scorpion-venom.kh.ewald.r3d.save AmberTools/test/rism3d.periodic/scorpion-venom/scorpion-venom.kh.ewald.r3d.save index 91a33c0..a22ef48 100644 --- AmberTools/test/rism3d.periodic/scorpion-venom/scorpion-venom.kh.ewald.r3d.save +++ AmberTools/test/rism3d.periodic/scorpion-venom/scorpion-venom.kh.ewald.r3d.save @@ -48,10 +48,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- |rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- |rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- @@ -75,11 +75,10 @@ rism_excessChemicalPotentialGF 2.11866171E+003 1.03733201E+004 -8.257 rism_excessChemicalPotentialUC -1.66640223E+003 rism_solventPotentialEnergy -3.14323029E+003 -1.86480580E+003 -1.26092375E+003 -1.12947086E+001 -6.20602639E+000 rism_partialMolarVolume 3.42322332E+004 -rism_bulkCharge 0.00000000E+000 -2.82034086E-002 2.82034086E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 7.32986706E+002 1.46597534E+003 8.76746802E-001 8.76652836E-001 -rism_totalCharge 9.11546600E-004 -6.21279533E+002 6.21280350E+002 8.76746802E-001 -8.76652836E-001 -rism_excessParticles -1.13805833E+003 -2.27611473E+003 -2.50954360E+000 -2.50963757E+000 -rism_excessCharge 9.11546600E-004 9.64618240E+002 -9.64617423E+002 -2.50954360E+000 2.50963757E+000 +rism_totalParticlesBox 7.32986706E+002 1.46597534E+003 8.76746802E-001 8.76652836E-001 +rism_totalChargeBox 9.11546600E-004 -6.21279533E+002 6.21280350E+002 8.76746802E-001 -8.76652836E-001 +rism_excessParticlesBox -1.13805833E+003 -2.27611473E+003 -2.50954360E+000 -2.50963757E+000 +rism_excessChargeBox 9.11546600E-004 9.64618240E+002 -9.64617423E+002 -2.50954360E+000 2.50963757E+000 rism_KirkwoodBuff -3.42021865E+004 -3.42021575E+004 -4.16719800E+004 -4.16735404E+004 rism_DCFintegral -1.24199464E+006 3.53944964E+005 8.35631705E+005 -1.96587269E+006 @@ -141,4 +140,3 @@ Finished MME | Solve 3D-RISM 1149.018 ( 99.93%) | 3D-RISM 1149.765 ( 99.93%) |3D-RISM Total 1150.586 (100.00%) - diff --git AmberTools/test/rism3d.periodic/scorpion-venom/scorpion-venom.kh.pme.r3d.save AmberTools/test/rism3d.periodic/scorpion-venom/scorpion-venom.kh.pme.r3d.save index 116c682..d633da0 100644 --- AmberTools/test/rism3d.periodic/scorpion-venom/scorpion-venom.kh.pme.r3d.save +++ AmberTools/test/rism3d.periodic/scorpion-venom/scorpion-venom.kh.pme.r3d.save @@ -48,10 +48,10 @@ WARNING> Unable to calculate UC or PMV temperature derivatives |rism_excessChemicalPotentialUC [kcal/mol] Total |rism_solventPotentialEnergy [kcal/mol] Total UV_potential_O UV_potential_H1 UV_potential_Na+ UV_potential_Cl- |rism_partialMolarVolume [A^3] PMV -|rism_totalParticles [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- -|rism_totalCharge [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- -|rism_excessParticles [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- -|rism_excessCharge [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- +|rism_totalParticlesBox [#] TotalNum_O TotalNum_H1 TotalNum_Na+ TotalNum_Cl- +|rism_totalChargeBox [e] Total TotalChg_O TotalChg_H1 TotalChg_Na+ TotalChg_Cl- +|rism_excessParticlesBox [#] ExNum_O ExNum_H1 ExNum_Na+ ExNum_Cl- +|rism_excessChargeBox [e] Total ExChg_O ExChg_H1 ExChg_Na+ ExChg_Cl- |rism_KirkwoodBuff [A^3] KB_O KB_H1 KB_Na+ KB_Cl- |rism_DCFintegral [A^3] DCFI_O DCFI_H1 DCFI_Na+ DCFI_Cl- @@ -75,11 +75,10 @@ rism_excessChemicalPotentialGF 2.11779954E+003 1.04565165E+004 -8.341 rism_excessChemicalPotentialUC -1.66721178E+003 rism_solventPotentialEnergy -3.14401625E+003 -1.84168760E+003 -1.28483476E+003 -1.13222674E+001 -6.17162544E+000 rism_partialMolarVolume 3.42317575E+004 -rism_bulkCharge 0.00000000E+000 -2.82034086E-002 2.82034086E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 7.33002959E+002 1.46600777E+003 8.76591925E-001 8.76497831E-001 -rism_totalCharge 8.78813426E-004 -6.21293309E+002 6.21294094E+002 8.76591925E-001 -8.76497831E-001 -rism_excessParticles -1.13804208E+003 -2.27608230E+003 -2.50969848E+000 -2.50979257E+000 -rism_excessCharge 8.78813426E-004 9.64604464E+002 -9.64603679E+002 -2.50969848E+000 2.50979257E+000 +rism_totalParticlesBox 7.33002959E+002 1.46600777E+003 8.76591925E-001 8.76497831E-001 +rism_totalChargeBox 8.78813426E-004 -6.21293309E+002 6.21294094E+002 8.76591925E-001 -8.76497831E-001 +rism_excessParticlesBox -1.13804208E+003 -2.27608230E+003 -2.50969848E+000 -2.50979257E+000 +rism_excessChargeBox 8.78813426E-004 9.64604464E+002 -9.64603679E+002 -2.50969848E+000 2.50979257E+000 rism_KirkwoodBuff -3.42016981E+004 -3.42016702E+004 -4.16745518E+004 -4.16761143E+004 rism_DCFintegral -1.24808952E+006 3.56996124E+005 8.42809609E+005 -1.97304083E+006 @@ -139,4 +138,3 @@ Finished MME | Solve 3D-RISM 886.134 ( 99.92%) | 3D-RISM 886.879 ( 99.91%) |3D-RISM Total 887.680 (100.00%) - diff --git test/rism3d/1ahoa/1ahoa.pme.out.save test/rism3d/1ahoa/1ahoa.pme.out.save index 491a239..cc0938a 100644 --- test/rism3d/1ahoa/1ahoa.pme.out.save +++ test/rism3d/1ahoa/1ahoa.pme.out.save @@ -216,11 +216,10 @@ rism_excessChemicalPotentialGF 1.99938533E+003 1.05117299E+004 -8.51 rism_excessChemicalPotentialPCPLUS -2.29592378E+003 rism_solventPotentialEnergy -3.14658563E+003 -1.71377530E+003 -1.43281033E+003 rism_partialMolarVolume 3.40134674E+004 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 7.39898960E+002 1.47979794E+003 -rism_totalCharge 8.39879481E-006 -6.27138359E+002 6.27138368E+002 -rism_excessParticles -1.13258418E+003 -2.26516834E+003 -rism_excessCharge 8.39879481E-006 9.59978353E+002 -9.59978345E+002 +rism_totalParticlesBox 7.39898960E+002 1.47979794E+003 +rism_totalChargeBox 8.39879481E-006 -6.27138359E+002 6.27138368E+002 +rism_excessParticlesBox -1.13258418E+003 -2.26516834E+003 +rism_excessChargeBox 8.39879481E-006 9.59978353E+002 -9.59978345E+002 rism_KirkwoodBuff -3.40115297E+004 -3.40115294E+004 rism_DCFintegral -1.24038150E+006 3.58081992E+005 |RXRISM converged in 1 steps @@ -238,11 +237,10 @@ rism_excessChemicalPotentialGF 1.99938533E+003 1.05117299E+004 -8.51 rism_excessChemicalPotentialPCPLUS -2.29592378E+003 rism_solventPotentialEnergy -3.14658563E+003 -1.71377530E+003 -1.43281033E+003 rism_partialMolarVolume 3.40134674E+004 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 7.39898960E+002 1.47979794E+003 -rism_totalCharge 8.39879481E-006 -6.27138359E+002 6.27138368E+002 -rism_excessParticles -1.13258418E+003 -2.26516834E+003 -rism_excessCharge 8.39879481E-006 9.59978353E+002 -9.59978345E+002 +rism_totalParticlesBox 7.39898960E+002 1.47979794E+003 +rism_totalChargeBox 8.39879481E-006 -6.27138359E+002 6.27138368E+002 +rism_excessParticlesBox -1.13258418E+003 -2.26516834E+003 +rism_excessChargeBox 8.39879481E-006 9.59978353E+002 -9.59978345E+002 rism_KirkwoodBuff -3.40115297E+004 -3.40115294E+004 rism_DCFintegral -1.24038150E+006 3.58081992E+005 @@ -296,4 +294,4 @@ rism_DCFintegral -1.24038150E+006 3.58 | Job began at 14:03:05.767 on 11/05/2015 | Setup done at 14:03:05.964 on 11/05/2015 | Run done at 14:09:44.273 on 11/05/2015 -| wallclock() was called 7432 times +| wallclock() was called 7432 times \ No newline at end of file diff --git test/rism3d/2igd/2igd.pme.debug_0.25.out.save test/rism3d/2igd/2igd.pme.debug_0.25.out.save index de1c73a..80bcdc7 100644 --- test/rism3d/2igd/2igd.pme.debug_0.25.out.save +++ test/rism3d/2igd/2igd.pme.debug_0.25.out.save @@ -307,4 +307,4 @@ default_name 2 0.19300075 0.19214526 0.00085549 3 0.13830113 0.13952054 -0.00121941 RMS force error = 0.412E-02 - -------------------------------------------- + -------------------------------------------- \ No newline at end of file diff --git test/rism3d/2igd/2igd.pme.debug_0.5.out.save test/rism3d/2igd/2igd.pme.debug_0.5.out.save index 860ec20..f352d6b 100644 --- test/rism3d/2igd/2igd.pme.debug_0.5.out.save +++ test/rism3d/2igd/2igd.pme.debug_0.5.out.save @@ -306,4 +306,4 @@ default_name 2 0.14548309 0.14531016 0.00017293 3 0.13233915 0.14924835 -0.01690920 RMS force error = 0.330E-01 - -------------------------------------------- + -------------------------------------------- \ No newline at end of file diff --git test/rism3d/2igd/2igd.pme.out.save test/rism3d/2igd/2igd.pme.out.save index 2f8f77c..db98f61 100644 --- test/rism3d/2igd/2igd.pme.out.save +++ test/rism3d/2igd/2igd.pme.out.save @@ -216,11 +216,10 @@ rism_excessChemicalPotentialGF 1.53153650E+003 9.15497027E+003 -7.62 rism_excessChemicalPotentialPCPLUS -2.53734062E+003 rism_solventPotentialEnergy -3.36178527E+003 -2.00207319E+003 -1.35971207E+003 rism_partialMolarVolume 3.23629393E+004 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 9.25216492E+002 1.85043300E+003 -rism_totalCharge 6.76342236E-006 -7.84213499E+002 7.84213506E+002 -rism_excessParticles -1.07762157E+003 -2.15524312E+003 -rism_excessCharge 6.76342236E-006 9.13392041E+002 -9.13392034E+002 +rism_totalParticlesBox 9.25216492E+002 1.85043300E+003 +rism_totalChargeBox 6.76342236E-006 -7.84213499E+002 7.84213506E+002 +rism_excessParticlesBox -1.07762157E+003 -2.15524312E+003 +rism_excessChargeBox 6.76342236E-006 9.13392041E+002 -9.13392034E+002 rism_KirkwoodBuff -3.23610011E+004 -3.23610009E+004 rism_DCFintegral -1.13211352E+006 3.16667747E+005 |RXRISM converged in 688 steps @@ -239,11 +238,10 @@ rism_excessChemicalPotentialGF 1.52200319E+003 9.13701526E+003 -7.61 rism_excessChemicalPotentialPCPLUS -2.54560624E+003 rism_solventPotentialEnergy -3.37003501E+003 -1.99264509E+003 -1.37738992E+003 rism_partialMolarVolume 3.23547222E+004 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 9.25490119E+002 1.85098025E+003 -rism_totalCharge 6.74542797E-006 -7.84445426E+002 7.84445432E+002 -rism_excessParticles -1.07734794E+003 -2.15469586E+003 -rism_excessCharge 6.74542797E-006 9.13160115E+002 -9.13160108E+002 +rism_totalParticlesBox 9.25490119E+002 1.85098025E+003 +rism_totalChargeBox 6.74542797E-006 -7.84445426E+002 7.84445432E+002 +rism_excessParticlesBox -1.07734794E+003 -2.15469586E+003 +rism_excessChargeBox 6.74542797E-006 9.13160115E+002 -9.13160108E+002 rism_KirkwoodBuff -3.23527841E+004 -3.23527839E+004 rism_DCFintegral -1.12933816E+006 3.15343393E+005 |RXRISM converged in 669 steps @@ -263,11 +261,10 @@ rism_excessChemicalPotentialGF 1.52071280E+003 9.14236150E+003 -7.62 rism_excessChemicalPotentialPCPLUS -2.54824452E+003 rism_solventPotentialEnergy -3.37278532E+003 -1.98264929E+003 -1.39013603E+003 rism_partialMolarVolume 3.23643667E+004 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 9.25168959E+002 1.85033793E+003 -rism_totalCharge 6.60306956E-006 -7.84173211E+002 7.84173217E+002 -rism_excessParticles -1.07766910E+003 -2.15533818E+003 -rism_excessCharge 6.60306956E-006 9.13432330E+002 -9.13432323E+002 +rism_totalParticlesBox 9.25168959E+002 1.85033793E+003 +rism_totalChargeBox 6.60306956E-006 -7.84173211E+002 7.84173217E+002 +rism_excessParticlesBox -1.07766910E+003 -2.15533818E+003 +rism_excessChargeBox 6.60306956E-006 9.13432330E+002 -9.13432323E+002 rism_KirkwoodBuff -3.23624285E+004 -3.23624283E+004 rism_DCFintegral -1.12886736E+006 3.15033665E+005 @@ -318,4 +315,4 @@ rism_DCFintegral -1.12886736E+006 3.15 | Job began at 13:01:21.268 on 11/04/2015 | Setup done at 13:01:21.493 on 11/04/2015 | Run done at 13:21:47.195 on 11/04/2015 -| wallclock() was called 40920 times +| wallclock() was called 40920 times \ No newline at end of file diff --git test/rism3d/2igd_soln/2igd.out.save test/rism3d/2igd_soln/2igd.out.save index 0e7e16b..caf53d7 100644 --- test/rism3d/2igd_soln/2igd.out.save +++ test/rism3d/2igd_soln/2igd.out.save @@ -174,15 +174,12 @@ rism_excessChemicalPotentialGF -4.78567256E+001 1.70313585E+005 -1.70 rism_excessChemicalPotentialPCPLUS -1.01993117E+003 rism_solventPotentialEnergy -1.24206521E+003 8.00927539E+004 -8.13348191E+004 rism_partialMolarVolume 7.93158799E+003 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 7.82690490E+003 1.56584689E+004 -rism_totalCharge 1.97452349E+000 -6.63408460E+003 6.63605912E+003 +rism_totalParticlesBox 7.82690490E+003 1.56584689E+004 +rism_totalChargeBox 1.97452349E+000 -6.63408460E+003 6.63605912E+003 +rism_excessParticlesBox -2.64996827E+002 -5.25334561E+002 +rism_excessChargeBox 1.97452349E+000 2.24611310E+002 -2.22636787E+002 rism_excessParticles -2.64996827E+002 -5.25334561E+002 rism_excessCharge 1.97452349E+000 2.24611310E+002 -2.22636787E+002 -rism_totalParticlesCorrected 7.82690490E+003 1.56584689E+004 -rism_totalChargeCorrected 1.97452349E+000 -6.63408460E+003 6.63605912E+003 -rism_excessParticlesCorrected -2.64996827E+002 -5.25334561E+002 -rism_excessChargeCorrected 1.97452349E+000 2.24611310E+002 -2.22636787E+002 rism_KirkwoodBuff -7.95786097E+003 -7.88790463E+003 rism_DCFintegral -9.15054743E+006 4.51416418E+006 @@ -207,15 +204,12 @@ rism_excessChemicalPotentialGF -4.78567256E+001 1.70313585E+005 -1.70 rism_excessChemicalPotentialPCPLUS -1.01993117E+003 rism_solventPotentialEnergy -1.24206521E+003 8.00927539E+004 -8.13348191E+004 rism_partialMolarVolume 7.93158799E+003 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 7.82690490E+003 1.56584689E+004 -rism_totalCharge 1.97452349E+000 -6.63408460E+003 6.63605912E+003 +rism_totalParticlesBox 7.82690490E+003 1.56584689E+004 +rism_totalChargeBox 1.97452349E+000 -6.63408460E+003 6.63605912E+003 +rism_excessParticlesBox -2.64996827E+002 -5.25334561E+002 +rism_excessChargeBox 1.97452349E+000 2.24611310E+002 -2.22636787E+002 rism_excessParticles -2.64996827E+002 -5.25334561E+002 rism_excessCharge 1.97452349E+000 2.24611310E+002 -2.22636787E+002 -rism_totalParticlesCorrected 7.82690490E+003 1.56584689E+004 -rism_totalChargeCorrected 1.97452349E+000 -6.63408460E+003 6.63605912E+003 -rism_excessParticlesCorrected -2.64996827E+002 -5.25334561E+002 -rism_excessChargeCorrected 1.97452349E+000 2.24611310E+002 -2.22636787E+002 rism_KirkwoodBuff -7.95786097E+003 -7.88790463E+003 rism_DCFintegral -9.15054743E+006 4.51416418E+006 @@ -253,4 +247,4 @@ rism_DCFintegral -9.15054743E+006 4.51 | Job began at 15:07:30.948 on 11/06/2015 | Setup done at 15:07:31.104 on 11/06/2015 | Run done at 15:13:13.891 on 11/06/2015 -| wallclock() was called 8162 times +| wallclock() was called 8162 times \ No newline at end of file diff --git test/rism3d/ala/ala.dist.out.save test/rism3d/ala/ala.dist.out.save index 4234aff..6048a78 100644 --- test/rism3d/ala/ala.dist.out.save +++ test/rism3d/ala/ala.dist.out.save @@ -303,4 +303,4 @@ WARNING> Not writing long-range asymptotics of h(r); not used for non-ionic solv | Job began at 21:20:07.605 on 11/24/2015 | Setup done at 21:20:07.720 on 11/24/2015 | Run done at 21:20:09.125 on 11/24/2015 -| wallclock() was called 26668 times +| wallclock() was called 26668 times \ No newline at end of file diff --git test/rism3d/ala/ala.hnc.out.save test/rism3d/ala/ala.hnc.out.save index d6dd157..d16f940 100644 --- test/rism3d/ala/ala.hnc.out.save +++ test/rism3d/ala/ala.hnc.out.save @@ -184,15 +184,12 @@ rism_excessChemicalPotentialPCPLUS -4.93181513E+000 rism_excessChemicalPotentialUC 3.82768471E+000 rism_solventPotentialEnergy -1.70478992E+001 1.51577588E+001 -3.22056581E+001 rism_partialMolarVolume 2.08168919E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08430670E+003 2.16861578E+003 -rism_totalCharge 1.00747504E-003 -9.19058362E+002 9.19059370E+002 +rism_totalParticlesBox 1.08430670E+003 2.16861578E+003 +rism_totalChargeBox 1.00747504E-003 -9.19058362E+002 9.19059370E+002 +rism_excessParticlesBox -6.86792934E+000 -1.37334814E+001 +rism_excessChargeBox 1.00747504E-003 5.82125691E+000 -5.82024944E+000 rism_excessParticles -6.86792934E+000 -1.37334814E+001 rism_excessCharge 1.00747504E-003 5.82125691E+000 -5.82024944E+000 -rism_totalParticlesCorrected 1.08430670E+003 2.16861578E+003 -rism_totalChargeCorrected 1.00747504E-003 -9.19058362E+002 9.19059370E+002 -rism_excessParticlesCorrected -6.86792934E+000 -1.37334814E+001 -rism_excessChargeCorrected 1.00747504E-003 5.82125691E+000 -5.82024944E+000 rism_KirkwoodBuff -2.06244080E+002 -2.06208386E+002 rism_DCFintegral -8.01441688E+003 2.41797587E+003 |RXRISM converged in 1 steps @@ -211,15 +208,12 @@ rism_excessChemicalPotentialPCPLUS -4.93181513E+000 rism_excessChemicalPotentialUC 3.82768471E+000 rism_solventPotentialEnergy -1.70478992E+001 1.51577588E+001 -3.22056581E+001 rism_partialMolarVolume 2.08168919E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08430670E+003 2.16861578E+003 -rism_totalCharge 1.00747504E-003 -9.19058362E+002 9.19059370E+002 +rism_totalParticlesBox 1.08430670E+003 2.16861578E+003 +rism_totalChargeBox 1.00747504E-003 -9.19058362E+002 9.19059370E+002 +rism_excessParticlesBox -6.86792934E+000 -1.37334814E+001 +rism_excessChargeBox 1.00747504E-003 5.82125691E+000 -5.82024944E+000 rism_excessParticles -6.86792934E+000 -1.37334814E+001 rism_excessCharge 1.00747504E-003 5.82125691E+000 -5.82024944E+000 -rism_totalParticlesCorrected 1.08430670E+003 2.16861578E+003 -rism_totalChargeCorrected 1.00747504E-003 -9.19058362E+002 9.19059370E+002 -rism_excessParticlesCorrected -6.86792934E+000 -1.37334814E+001 -rism_excessChargeCorrected 1.00747504E-003 5.82125691E+000 -5.82024944E+000 rism_KirkwoodBuff -2.06244080E+002 -2.06208386E+002 rism_DCFintegral -8.01441688E+003 2.41797587E+003 |RXRISM converged in 31 steps @@ -238,15 +232,12 @@ rism_excessChemicalPotentialPCPLUS -4.92891085E+000 rism_excessChemicalPotentialUC 3.83049202E+000 rism_solventPotentialEnergy -1.70470623E+001 1.51614802E+001 -3.22085425E+001 rism_partialMolarVolume 2.08166671E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08430662E+003 2.16861604E+003 -rism_totalCharge 1.18508421E-003 -9.19058295E+002 9.19059481E+002 +rism_totalParticlesBox 1.08430662E+003 2.16861604E+003 +rism_totalChargeBox 1.18508421E-003 -9.19058295E+002 9.19059481E+002 +rism_excessParticlesBox -6.86800836E+000 -1.37332204E+001 +rism_excessChargeBox 1.18508421E-003 5.82132389E+000 -5.82013881E+000 rism_excessParticles -6.86800836E+000 -1.37332204E+001 rism_excessCharge 1.18508421E-003 5.82132389E+000 -5.82013881E+000 -rism_totalParticlesCorrected 1.08430662E+003 2.16861604E+003 -rism_totalChargeCorrected 1.18508421E-003 -9.19058295E+002 9.19059481E+002 -rism_excessParticlesCorrected -6.86800836E+000 -1.37332204E+001 -rism_excessChargeCorrected 1.18508421E-003 5.82132389E+000 -5.82013881E+000 rism_KirkwoodBuff -2.06246453E+002 -2.06204466E+002 rism_DCFintegral -8.01849790E+003 2.42003371E+003 @@ -321,4 +312,4 @@ rism_DCFintegral -8.01849790E+003 2.42 | Job began at 09:35:55.842 on 01/04/2016 | Setup done at 09:35:55.942 on 01/04/2016 | Run done at 09:35:56.122 on 01/04/2016 -| wallclock() was called 1897 times +| wallclock() was called 1897 times \ No newline at end of file diff --git test/rism3d/ala/ala.imin5.out.save test/rism3d/ala/ala.imin5.out.save index c9e6c61..499db17 100644 --- test/rism3d/ala/ala.imin5.out.save +++ test/rism3d/ala/ala.imin5.out.save @@ -190,15 +190,12 @@ rism_excessChemicalPotentialGF 1.81741304E+001 9.70449112E+001 -7.88 rism_excessChemicalPotentialUC -5.24221833E+000 rism_solventPotentialEnergy -1.63734514E+001 1.53858114E+001 -3.17592628E+001 rism_partialMolarVolume 2.37609025E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08332727E+003 2.16665392E+003 -rism_totalCharge -2.66851911E-004 -9.18228197E+002 9.18227930E+002 +rism_totalParticlesBox 1.08332727E+003 2.16665392E+003 +rism_totalChargeBox -2.66851911E-004 -9.18228197E+002 9.18227930E+002 +rism_excessParticlesBox -7.84736007E+000 -1.56953498E+001 +rism_excessChargeBox -2.66851911E-004 6.65142240E+000 -6.65168926E+000 rism_excessParticles -7.84736007E+000 -1.56953498E+001 rism_excessCharge -2.66851911E-004 6.65142240E+000 -6.65168926E+000 -rism_totalParticlesCorrected 1.08332727E+003 2.16665392E+003 -rism_totalChargeCorrected -2.66851911E-004 -9.18228197E+002 9.18227930E+002 -rism_excessParticlesCorrected -7.84736007E+000 -1.56953498E+001 -rism_excessChargeCorrected -2.66851911E-004 6.65142240E+000 -6.65168926E+000 rism_KirkwoodBuff -2.35656408E+002 -2.35665863E+002 rism_DCFintegral -8.33878169E+003 2.35327898E+003 minimization completed, ENE= 0.13932552E+02 RMS= 0.548337E+01 @@ -226,15 +223,12 @@ rism_excessChemicalPotentialGF 1.81429929E+001 9.71346476E+001 -7.89 rism_excessChemicalPotentialUC -5.26158104E+000 rism_solventPotentialEnergy -1.63931635E+001 1.53980033E+001 -3.17911669E+001 rism_partialMolarVolume 2.37500384E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08333019E+003 2.16666192E+003 -rism_totalCharge 6.46898362E-004 -9.18230674E+002 9.18231320E+002 +rism_totalParticlesBox 1.08333019E+003 2.16666192E+003 +rism_totalChargeBox 6.46898362E-004 -9.18230674E+002 9.18231320E+002 +rism_excessParticlesBox -7.84443818E+000 -1.56873499E+001 +rism_excessChargeBox 6.46898361E-004 6.64894581E+000 -6.64829891E+000 rism_excessParticles -7.84443818E+000 -1.56873499E+001 rism_excessCharge 6.46898361E-004 6.64894581E+000 -6.64829891E+000 -rism_totalParticlesCorrected 1.08333019E+003 2.16666192E+003 -rism_totalChargeCorrected 6.46898362E-004 -9.18230674E+002 9.18231320E+002 -rism_excessParticlesCorrected -7.84443818E+000 -1.56873499E+001 -rism_excessChargeCorrected 6.46898361E-004 6.64894581E+000 -6.64829891E+000 rism_KirkwoodBuff -2.35568664E+002 -2.35545745E+002 rism_DCFintegral -8.34627173E+003 2.35786123E+003 minimization completed, ENE= 0.13651345E+02 RMS= 0.502659E+01 @@ -262,15 +256,12 @@ rism_excessChemicalPotentialGF 1.80988377E+001 9.74042823E+001 -7.93 rism_excessChemicalPotentialUC -5.29101476E+000 rism_solventPotentialEnergy -1.64157349E+001 1.54270083E+001 -3.18427432E+001 rism_partialMolarVolume 2.37371990E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08333437E+003 2.16667085E+003 -rism_totalCharge 8.92730273E-004 -9.18234216E+002 9.18235109E+002 +rism_totalParticlesBox 1.08333437E+003 2.16667085E+003 +rism_totalChargeBox 8.92730273E-004 -9.18234216E+002 9.18235109E+002 +rism_excessParticlesBox -7.84025857E+000 -1.56784107E+001 +rism_excessChargeBox 8.92730273E-004 6.64540317E+000 -6.64451044E+000 rism_excessParticles -7.84025857E+000 -1.56784107E+001 rism_excessCharge 8.92730273E-004 6.64540317E+000 -6.64451044E+000 -rism_totalParticlesCorrected 1.08333437E+003 2.16667085E+003 -rism_totalChargeCorrected 8.92730273E-004 -9.18234216E+002 9.18235109E+002 -rism_excessParticlesCorrected -7.84025857E+000 -1.56784107E+001 -rism_excessChargeCorrected 8.92730273E-004 6.64540317E+000 -6.64451044E+000 rism_KirkwoodBuff -2.35443150E+002 -2.35411521E+002 rism_DCFintegral -8.37087345E+003 2.37115156E+003 minimization completed, ENE= 0.13320545E+02 RMS= 0.464288E+01 @@ -318,4 +309,4 @@ TRAJENE: Trajene complete. | Job began at 09:37:01.845 on 01/04/2016 | Setup done at 09:37:01.948 on 01/04/2016 | Run done at 09:37:02.205 on 01/04/2016 -| wallclock() was called 2268 times +| wallclock() was called 2268 times \ No newline at end of file diff --git test/rism3d/ala/ala.list.out.save test/rism3d/ala/ala.list.out.save index 37cef7a8..35fea45 100644 --- test/rism3d/ala/ala.list.out.save +++ test/rism3d/ala/ala.list.out.save @@ -195,15 +195,12 @@ rism_excessChemicalPotentialPCPLUS -4.93491201E+000 rism_excessChemicalPotentialUC 3.82493028E+000 rism_solventPotentialEnergy -1.70470123E+001 1.51575432E+001 -3.22045556E+001 rism_partialMolarVolume 2.08176857E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08430693E+003 2.16861488E+003 -rism_totalCharge 4.31441049E-004 -9.19058555E+002 9.19058987E+002 +rism_totalParticlesBox 1.08430693E+003 2.16861488E+003 +rism_totalChargeBox 4.31441049E-004 -9.19058555E+002 9.19058987E+002 +rism_excessParticlesBox -6.86770200E+000 -1.37343860E+001 +rism_excessChargeBox 4.31441049E-004 5.82106422E+000 -5.82063278E+000 rism_excessParticles -6.86770200E+000 -1.37343860E+001 rism_excessCharge 4.31441049E-004 5.82106422E+000 -5.82063278E+000 -rism_totalParticlesCorrected 1.08430693E+003 2.16861488E+003 -rism_totalChargeCorrected 4.31441049E-004 -9.19058555E+002 9.19058987E+002 -rism_excessParticlesCorrected -6.86770200E+000 -1.37343860E+001 -rism_excessChargeCorrected 4.31441049E-004 5.82106422E+000 -5.82063278E+000 rism_KirkwoodBuff -2.06237253E+002 -2.06221968E+002 rism_DCFintegral -8.01602946E+003 2.41872099E+003 |Using HNC closure @@ -223,15 +220,12 @@ rism_excessChemicalPotentialPCPLUS -4.93491201E+000 rism_excessChemicalPotentialUC 3.82493028E+000 rism_solventPotentialEnergy -1.70470123E+001 1.51575432E+001 -3.22045556E+001 rism_partialMolarVolume 2.08176857E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08430693E+003 2.16861488E+003 -rism_totalCharge 4.31441049E-004 -9.19058555E+002 9.19058987E+002 +rism_totalParticlesBox 1.08430693E+003 2.16861488E+003 +rism_totalChargeBox 4.31441049E-004 -9.19058555E+002 9.19058987E+002 +rism_excessParticlesBox -6.86770200E+000 -1.37343860E+001 +rism_excessChargeBox 4.31441049E-004 5.82106422E+000 -5.82063278E+000 rism_excessParticles -6.86770200E+000 -1.37343860E+001 rism_excessCharge 4.31441049E-004 5.82106422E+000 -5.82063278E+000 -rism_totalParticlesCorrected 1.08430693E+003 2.16861488E+003 -rism_totalChargeCorrected 4.31441049E-004 -9.19058555E+002 9.19058987E+002 -rism_excessParticlesCorrected -6.86770200E+000 -1.37343860E+001 -rism_excessChargeCorrected 4.31441049E-004 5.82106422E+000 -5.82063278E+000 rism_KirkwoodBuff -2.06237253E+002 -2.06221968E+002 rism_DCFintegral -8.01602946E+003 2.41872099E+003 |Using HNC closure @@ -251,15 +245,12 @@ rism_excessChemicalPotentialPCPLUS -4.92931688E+000 rism_excessChemicalPotentialUC 3.83018805E+000 rism_solventPotentialEnergy -1.70474147E+001 1.51610363E+001 -3.22084510E+001 rism_partialMolarVolume 2.08169037E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08430670E+003 2.16861564E+003 -rism_totalCharge 9.46203494E-004 -9.19058363E+002 9.19059309E+002 +rism_totalParticlesBox 1.08430670E+003 2.16861564E+003 +rism_totalChargeBox 9.46203494E-004 -9.19058363E+002 9.19059309E+002 +rism_excessParticlesBox -6.86792853E+000 -1.37336244E+001 +rism_excessChargeBox 9.46203494E-004 5.82125622E+000 -5.82031002E+000 rism_excessParticles -6.86792853E+000 -1.37336244E+001 rism_excessCharge 9.46203494E-004 5.82125622E+000 -5.82031002E+000 -rism_totalParticlesCorrected 1.08430670E+003 2.16861564E+003 -rism_totalChargeCorrected 9.46203494E-004 -9.19058363E+002 9.19059309E+002 -rism_excessParticlesCorrected -6.86792853E+000 -1.37336244E+001 -rism_excessChargeCorrected 9.46203494E-004 5.82125622E+000 -5.82031002E+000 rism_KirkwoodBuff -2.06244056E+002 -2.06210532E+002 rism_DCFintegral -8.01910372E+003 2.42031838E+003 @@ -334,4 +325,4 @@ rism_DCFintegral -8.01910372E+003 2.42 | Job began at 09:35:56.260 on 01/04/2016 | Setup done at 09:35:56.372 on 01/04/2016 | Run done at 09:35:56.570 on 01/04/2016 -| wallclock() was called 2077 times +| wallclock() was called 2077 times \ No newline at end of file diff --git test/rism3d/ala/ala.mdiis0.out.save test/rism3d/ala/ala.mdiis0.out.save index 065ff45..90dfef0 100644 --- test/rism3d/ala/ala.mdiis0.out.save +++ test/rism3d/ala/ala.mdiis0.out.save @@ -184,15 +184,12 @@ rism_excessChemicalPotentialPCPLUS -1.48291459E+001 rism_excessChemicalPotentialUC -1.26168112E+001 rism_solventPotentialEnergy -2.20422178E+001 6.51621765E+000 -2.85584355E+001 rism_partialMolarVolume 1.93618441E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479204E+003 2.16958401E+003 -rism_totalCharge -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_totalParticlesBox 1.08479204E+003 2.16958401E+003 +rism_totalChargeBox -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_excessParticlesBox -6.38259087E+000 -1.27652531E+001 +rism_excessChargeBox -3.02597930E-005 5.40988403E+000 -5.40991429E+000 rism_excessParticles -6.38259087E+000 -1.27652531E+001 rism_excessCharge -3.02597930E-005 5.40988403E+000 -5.40991429E+000 -rism_totalParticlesCorrected 1.08479204E+003 2.16958401E+003 -rism_totalChargeCorrected -3.02597928E-005 -9.19469735E+002 9.19469705E+002 -rism_excessParticlesCorrected -6.38259087E+000 -1.27652531E+001 -rism_excessChargeCorrected -3.02597930E-005 5.40988403E+000 -5.40991429E+000 rism_KirkwoodBuff -1.91669355E+002 -1.91670427E+002 rism_DCFintegral -6.80069612E+003 1.92324832E+003 |RXRISM converged in 1 steps @@ -211,15 +208,12 @@ rism_excessChemicalPotentialPCPLUS -1.48291459E+001 rism_excessChemicalPotentialUC -1.26168112E+001 rism_solventPotentialEnergy -2.20422178E+001 6.51621765E+000 -2.85584355E+001 rism_partialMolarVolume 1.93618441E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479204E+003 2.16958401E+003 -rism_totalCharge -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_totalParticlesBox 1.08479204E+003 2.16958401E+003 +rism_totalChargeBox -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_excessParticlesBox -6.38259087E+000 -1.27652531E+001 +rism_excessChargeBox -3.02597930E-005 5.40988403E+000 -5.40991429E+000 rism_excessParticles -6.38259087E+000 -1.27652531E+001 rism_excessCharge -3.02597930E-005 5.40988403E+000 -5.40991429E+000 -rism_totalParticlesCorrected 1.08479204E+003 2.16958401E+003 -rism_totalChargeCorrected -3.02597928E-005 -9.19469735E+002 9.19469705E+002 -rism_excessParticlesCorrected -6.38259087E+000 -1.27652531E+001 -rism_excessChargeCorrected -3.02597930E-005 5.40988403E+000 -5.40991429E+000 rism_KirkwoodBuff -1.91669355E+002 -1.91670427E+002 rism_DCFintegral -6.80069612E+003 1.92324832E+003 |RXRISM converged in 29 steps @@ -238,15 +232,12 @@ rism_excessChemicalPotentialPCPLUS -1.48413285E+001 rism_excessChemicalPotentialUC -1.26292853E+001 rism_solventPotentialEnergy -2.20546354E+001 6.51328019E+000 -2.85679156E+001 rism_partialMolarVolume 1.93594174E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479278E+003 2.16958567E+003 -rism_totalCharge 4.43414721E-005 -9.19470365E+002 9.19470409E+002 +rism_totalParticlesBox 1.08479278E+003 2.16958567E+003 +rism_totalChargeBox 4.43414721E-005 -9.19470365E+002 9.19470409E+002 +rism_excessParticlesBox -6.38184805E+000 -1.27635915E+001 +rism_excessChargeBox 4.43414721E-005 5.40925441E+000 -5.40921007E+000 rism_excessParticles -6.38184805E+000 -1.27635915E+001 rism_excessCharge 4.43414721E-005 5.40925441E+000 -5.40921007E+000 -rism_totalParticlesCorrected 1.08479278E+003 2.16958567E+003 -rism_totalChargeCorrected 4.43414721E-005 -9.19470365E+002 9.19470409E+002 -rism_excessParticlesCorrected -6.38184805E+000 -1.27635915E+001 -rism_excessChargeCorrected 4.43414721E-005 5.40925441E+000 -5.40921007E+000 rism_KirkwoodBuff -1.91647048E+002 -1.91645477E+002 rism_DCFintegral -6.80091717E+003 1.92354585E+003 |RXRISM converged in 40 steps @@ -265,15 +256,12 @@ rism_excessChemicalPotentialPCPLUS -1.48760170E+001 rism_excessChemicalPotentialUC -1.26646811E+001 rism_solventPotentialEnergy -2.20894535E+001 6.50705912E+000 -2.85965126E+001 rism_partialMolarVolume 1.93535292E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479470E+003 2.16958963E+003 -rism_totalCharge 9.70250046E-005 -9.19471991E+002 9.19472088E+002 +rism_totalParticlesBox 1.08479470E+003 2.16958963E+003 +rism_totalChargeBox 9.70250046E-005 -9.19471991E+002 9.19472088E+002 +rism_excessParticlesBox -6.37992990E+000 -1.27596309E+001 +rism_excessChargeBox 9.70250047E-005 5.40762858E+000 -5.40753156E+000 rism_excessParticles -6.37992990E+000 -1.27596309E+001 rism_excessCharge 9.70250047E-005 5.40762858E+000 -5.40753156E+000 -rism_totalParticlesCorrected 1.08479470E+003 2.16958963E+003 -rism_totalChargeCorrected 9.70250046E-005 -9.19471991E+002 9.19472088E+002 -rism_excessParticlesCorrected -6.37992990E+000 -1.27596309E+001 -rism_excessChargeCorrected 9.70250047E-005 5.40762858E+000 -5.40753156E+000 rism_KirkwoodBuff -1.91589446E+002 -1.91586008E+002 rism_DCFintegral -6.80258425E+003 1.92483317E+003 @@ -345,4 +333,4 @@ rism_DCFintegral -6.80258425E+003 1.92 | Job began at 09:34:22.029 on 01/04/2016 | Setup done at 09:34:22.131 on 01/04/2016 | Run done at 09:34:43.134 on 01/04/2016 -| wallclock() was called 3718 times +| wallclock() was called 3718 times \ No newline at end of file diff --git test/rism3d/ala/ala.mdiis1.out.save test/rism3d/ala/ala.mdiis1.out.save index 4ae7f41..1dcf0fa 100644 --- test/rism3d/ala/ala.mdiis1.out.save +++ test/rism3d/ala/ala.mdiis1.out.save @@ -184,15 +184,12 @@ rism_excessChemicalPotentialPCPLUS -1.48291459E+001 rism_excessChemicalPotentialUC -1.26168112E+001 rism_solventPotentialEnergy -2.20422178E+001 6.51621765E+000 -2.85584355E+001 rism_partialMolarVolume 1.93618441E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479204E+003 2.16958401E+003 -rism_totalCharge -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_totalParticlesBox 1.08479204E+003 2.16958401E+003 +rism_totalChargeBox -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_excessParticlesBox -6.38259087E+000 -1.27652531E+001 +rism_excessChargeBox -3.02597930E-005 5.40988403E+000 -5.40991429E+000 rism_excessParticles -6.38259087E+000 -1.27652531E+001 rism_excessCharge -3.02597930E-005 5.40988403E+000 -5.40991429E+000 -rism_totalParticlesCorrected 1.08479204E+003 2.16958401E+003 -rism_totalChargeCorrected -3.02597928E-005 -9.19469735E+002 9.19469705E+002 -rism_excessParticlesCorrected -6.38259087E+000 -1.27652531E+001 -rism_excessChargeCorrected -3.02597930E-005 5.40988403E+000 -5.40991429E+000 rism_KirkwoodBuff -1.91669355E+002 -1.91670427E+002 rism_DCFintegral -6.80069612E+003 1.92324832E+003 |RXRISM converged in 1 steps @@ -211,15 +208,12 @@ rism_excessChemicalPotentialPCPLUS -1.48291459E+001 rism_excessChemicalPotentialUC -1.26168112E+001 rism_solventPotentialEnergy -2.20422178E+001 6.51621765E+000 -2.85584355E+001 rism_partialMolarVolume 1.93618441E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479204E+003 2.16958401E+003 -rism_totalCharge -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_totalParticlesBox 1.08479204E+003 2.16958401E+003 +rism_totalChargeBox -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_excessParticlesBox -6.38259087E+000 -1.27652531E+001 +rism_excessChargeBox -3.02597930E-005 5.40988403E+000 -5.40991429E+000 rism_excessParticles -6.38259087E+000 -1.27652531E+001 rism_excessCharge -3.02597930E-005 5.40988403E+000 -5.40991429E+000 -rism_totalParticlesCorrected 1.08479204E+003 2.16958401E+003 -rism_totalChargeCorrected -3.02597928E-005 -9.19469735E+002 9.19469705E+002 -rism_excessParticlesCorrected -6.38259087E+000 -1.27652531E+001 -rism_excessChargeCorrected -3.02597930E-005 5.40988403E+000 -5.40991429E+000 rism_KirkwoodBuff -1.91669355E+002 -1.91670427E+002 rism_DCFintegral -6.80069612E+003 1.92324832E+003 |RXRISM converged in 29 steps @@ -238,15 +232,12 @@ rism_excessChemicalPotentialPCPLUS -1.48413285E+001 rism_excessChemicalPotentialUC -1.26292853E+001 rism_solventPotentialEnergy -2.20546354E+001 6.51328019E+000 -2.85679156E+001 rism_partialMolarVolume 1.93594174E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479278E+003 2.16958567E+003 -rism_totalCharge 4.43414719E-005 -9.19470365E+002 9.19470409E+002 +rism_totalParticlesBox 1.08479278E+003 2.16958567E+003 +rism_totalChargeBox 4.43414719E-005 -9.19470365E+002 9.19470409E+002 +rism_excessParticlesBox -6.38184805E+000 -1.27635915E+001 +rism_excessChargeBox 4.43414721E-005 5.40925441E+000 -5.40921007E+000 rism_excessParticles -6.38184805E+000 -1.27635915E+001 rism_excessCharge 4.43414721E-005 5.40925441E+000 -5.40921007E+000 -rism_totalParticlesCorrected 1.08479278E+003 2.16958567E+003 -rism_totalChargeCorrected 4.43414719E-005 -9.19470365E+002 9.19470409E+002 -rism_excessParticlesCorrected -6.38184805E+000 -1.27635915E+001 -rism_excessChargeCorrected 4.43414721E-005 5.40925441E+000 -5.40921007E+000 rism_KirkwoodBuff -1.91647048E+002 -1.91645477E+002 rism_DCFintegral -6.80091717E+003 1.92354585E+003 |RXRISM converged in 40 steps @@ -265,15 +256,12 @@ rism_excessChemicalPotentialPCPLUS -1.48760170E+001 rism_excessChemicalPotentialUC -1.26646811E+001 rism_solventPotentialEnergy -2.20894535E+001 6.50705912E+000 -2.85965126E+001 rism_partialMolarVolume 1.93535292E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479470E+003 2.16958963E+003 -rism_totalCharge 9.70250046E-005 -9.19471991E+002 9.19472088E+002 +rism_totalParticlesBox 1.08479470E+003 2.16958963E+003 +rism_totalChargeBox 9.70250046E-005 -9.19471991E+002 9.19472088E+002 +rism_excessParticlesBox -6.37992990E+000 -1.27596309E+001 +rism_excessChargeBox 9.70250048E-005 5.40762858E+000 -5.40753156E+000 rism_excessParticles -6.37992990E+000 -1.27596309E+001 rism_excessCharge 9.70250048E-005 5.40762858E+000 -5.40753156E+000 -rism_totalParticlesCorrected 1.08479470E+003 2.16958963E+003 -rism_totalChargeCorrected 9.70250046E-005 -9.19471991E+002 9.19472088E+002 -rism_excessParticlesCorrected -6.37992990E+000 -1.27596309E+001 -rism_excessChargeCorrected 9.70250048E-005 5.40762858E+000 -5.40753156E+000 rism_KirkwoodBuff -1.91589446E+002 -1.91586008E+002 rism_DCFintegral -6.80258425E+003 1.92483317E+003 @@ -345,4 +333,4 @@ rism_DCFintegral -6.80258425E+003 1.92 | Job began at 09:34:43.272 on 01/04/2016 | Setup done at 09:34:43.372 on 01/04/2016 | Run done at 09:34:59.286 on 01/04/2016 -| wallclock() was called 2346 times +| wallclock() was called 2346 times \ No newline at end of file diff --git test/rism3d/ala/ala.min.out.save test/rism3d/ala/ala.min.out.save index c1aa533..23c74d1 100644 --- test/rism3d/ala/ala.min.out.save +++ test/rism3d/ala/ala.min.out.save @@ -188,15 +188,12 @@ rism_excessChemicalPotential 1.64843414E+001 7.66517072E+001 -6.01 rism_excessChemicalPotentialUC -1.29604617E+001 rism_solventPotentialEnergy -2.24676190E+001 5.98687693E+000 -2.84544959E+001 rism_partialMolarVolume 1.95778722E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08472001E+003 2.16944024E+003 -rism_totalCharge 8.99650429E-005 -9.19408683E+002 9.19408773E+002 +rism_totalParticlesBox 1.08472001E+003 2.16944024E+003 +rism_totalChargeBox 8.99650429E-005 -9.19408683E+002 9.19408773E+002 +rism_excessParticlesBox -6.45461999E+000 -1.29090277E+001 +rism_excessChargeBox 8.99650430E-005 5.47093591E+000 -5.47084595E+000 rism_excessParticles -6.45461999E+000 -1.29090277E+001 rism_excessCharge 8.99650430E-005 5.47093591E+000 -5.47084595E+000 -rism_totalParticlesCorrected 1.08472001E+003 2.16944024E+003 -rism_totalChargeCorrected 8.99650429E-005 -9.19408683E+002 9.19408773E+002 -rism_excessParticlesCorrected -6.45461999E+000 -1.29090277E+001 -rism_excessChargeCorrected 8.99650430E-005 5.47093591E+000 -5.47084595E+000 rism_KirkwoodBuff -1.93832391E+002 -1.93829203E+002 rism_DCFintegral -6.74201795E+003 1.87726109E+003 |RXRISM converged in 107 steps @@ -216,15 +213,12 @@ rism_excessChemicalPotential 1.63822785E+001 7.72105831E+001 -6.08 rism_excessChemicalPotentialUC -1.29945263E+001 rism_solventPotentialEnergy -2.24875765E+001 6.26473747E+000 -2.87523140E+001 rism_partialMolarVolume 1.95324849E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08473526E+003 2.16947034E+003 -rism_totalCharge -7.33661076E-005 -9.19421605E+002 9.19421532E+002 +rism_totalParticlesBox 1.08473526E+003 2.16947034E+003 +rism_totalChargeBox -7.33661076E-005 -9.19421605E+002 9.19421532E+002 +rism_excessParticlesBox -6.43937520E+000 -1.28789235E+001 +rism_excessChargeBox -7.33661078E-005 5.45801443E+000 -5.45808779E+000 rism_excessParticles -6.43937520E+000 -1.28789235E+001 rism_excessCharge -7.33661078E-005 5.45801443E+000 -5.45808779E+000 -rism_totalParticlesCorrected 1.08473526E+003 2.16947034E+003 -rism_totalChargeCorrected -7.33661076E-005 -9.19421605E+002 9.19421532E+002 -rism_excessParticlesCorrected -6.43937520E+000 -1.28789235E+001 -rism_excessChargeCorrected -7.33661078E-005 5.45801443E+000 -5.45808779E+000 rism_KirkwoodBuff -1.93374590E+002 -1.93377189E+002 rism_DCFintegral -6.77108456E+003 1.89529216E+003 |RXRISM converged in 102 steps @@ -244,15 +238,12 @@ rism_excessChemicalPotential 1.64003747E+001 7.77071816E+001 -6.13 rism_excessChemicalPotentialUC -1.29923475E+001 rism_solventPotentialEnergy -2.24907257E+001 6.47637727E+000 -2.89671030E+001 rism_partialMolarVolume 1.95431094E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08473158E+003 2.16946337E+003 -rism_totalCharge 8.99623184E-005 -9.19418486E+002 9.19418576E+002 +rism_totalParticlesBox 1.08473158E+003 2.16946337E+003 +rism_totalChargeBox 8.99623184E-005 -9.19418486E+002 9.19418576E+002 +rism_excessParticlesBox -6.44305457E+000 -1.28858969E+001 +rism_excessChargeBox 8.99623183E-005 5.46113306E+000 -5.46104309E+000 rism_excessParticles -6.44305457E+000 -1.28858969E+001 rism_excessCharge 8.99623183E-005 5.46113306E+000 -5.46104309E+000 -rism_totalParticlesCorrected 1.08473158E+003 2.16946337E+003 -rism_totalChargeCorrected 8.99623184E-005 -9.19418486E+002 9.19418576E+002 -rism_excessParticlesCorrected -6.44305457E+000 -1.28858969E+001 -rism_excessChargeCorrected 8.99623183E-005 5.46113306E+000 -5.46104309E+000 rism_KirkwoodBuff -1.93485081E+002 -1.93481894E+002 rism_DCFintegral -6.79972492E+003 1.90879356E+003 @@ -291,4 +282,4 @@ rism_DCFintegral -6.79972492E+003 1.90 | Job began at 09:35:57.212 on 01/04/2016 | Setup done at 09:35:57.316 on 01/04/2016 | Run done at 09:37:01.713 on 01/04/2016 -| wallclock() was called 9606 times +| wallclock() was called 9606 times \ No newline at end of file diff --git test/rism3d/ala/ala.out.save test/rism3d/ala/ala.out.save index 88101ad..9b776d6 100644 --- test/rism3d/ala/ala.out.save +++ test/rism3d/ala/ala.out.save @@ -194,15 +194,12 @@ rism_excessChemicalPotentialPCPLUS -1.48291459E+001 rism_excessChemicalPotentialUC -1.26168112E+001 rism_solventPotentialEnergy -2.20422178E+001 6.51621765E+000 -2.85584355E+001 rism_partialMolarVolume 1.93618441E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479204E+003 2.16958401E+003 -rism_totalCharge -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_totalParticlesBox 1.08479204E+003 2.16958401E+003 +rism_totalChargeBox -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_excessParticlesBox -6.38259087E+000 -1.27652531E+001 +rism_excessChargeBox -3.02597929E-005 5.40988403E+000 -5.40991429E+000 rism_excessParticles -6.38259087E+000 -1.27652531E+001 rism_excessCharge -3.02597929E-005 5.40988403E+000 -5.40991429E+000 -rism_totalParticlesCorrected 1.08479204E+003 2.16958401E+003 -rism_totalChargeCorrected -3.02597928E-005 -9.19469735E+002 9.19469705E+002 -rism_excessParticlesCorrected -6.38259087E+000 -1.27652531E+001 -rism_excessChargeCorrected -3.02597929E-005 5.40988403E+000 -5.40991429E+000 rism_KirkwoodBuff -1.91669355E+002 -1.91670427E+002 rism_DCFintegral -6.80069612E+003 1.92324832E+003 rism_-TS 4.03121597E+001 2.98333621E+001 1.04787976E+001 @@ -283,15 +280,12 @@ rism_excessChemicalPotentialPCPLUS -1.48291459E+001 rism_excessChemicalPotentialUC -1.26168112E+001 rism_solventPotentialEnergy -2.20422178E+001 6.51621765E+000 -2.85584355E+001 rism_partialMolarVolume 1.93618441E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479204E+003 2.16958401E+003 -rism_totalCharge -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_totalParticlesBox 1.08479204E+003 2.16958401E+003 +rism_totalChargeBox -3.02597928E-005 -9.19469735E+002 9.19469705E+002 +rism_excessParticlesBox -6.38259087E+000 -1.27652531E+001 +rism_excessChargeBox -3.02597929E-005 5.40988403E+000 -5.40991429E+000 rism_excessParticles -6.38259087E+000 -1.27652531E+001 rism_excessCharge -3.02597929E-005 5.40988403E+000 -5.40991429E+000 -rism_totalParticlesCorrected 1.08479204E+003 2.16958401E+003 -rism_totalChargeCorrected -3.02597928E-005 -9.19469735E+002 9.19469705E+002 -rism_excessParticlesCorrected -6.38259087E+000 -1.27652531E+001 -rism_excessChargeCorrected -3.02597929E-005 5.40988403E+000 -5.40991429E+000 rism_KirkwoodBuff -1.91669355E+002 -1.91670427E+002 rism_DCFintegral -6.80069612E+003 1.92324832E+003 rism_-TS 4.03121567E+001 2.98329598E+001 1.04791969E+001 @@ -372,15 +366,12 @@ rism_excessChemicalPotentialPCPLUS -1.48413285E+001 rism_excessChemicalPotentialUC -1.26292853E+001 rism_solventPotentialEnergy -2.20546354E+001 6.51328019E+000 -2.85679156E+001 rism_partialMolarVolume 1.93594174E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479278E+003 2.16958567E+003 -rism_totalCharge 4.43414722E-005 -9.19470365E+002 9.19470409E+002 +rism_totalParticlesBox 1.08479278E+003 2.16958567E+003 +rism_totalChargeBox 4.43414722E-005 -9.19470365E+002 9.19470409E+002 +rism_excessParticlesBox -6.38184805E+000 -1.27635915E+001 +rism_excessChargeBox 4.43414721E-005 5.40925441E+000 -5.40921007E+000 rism_excessParticles -6.38184805E+000 -1.27635915E+001 rism_excessCharge 4.43414721E-005 5.40925441E+000 -5.40921007E+000 -rism_totalParticlesCorrected 1.08479278E+003 2.16958567E+003 -rism_totalChargeCorrected 4.43414722E-005 -9.19470365E+002 9.19470409E+002 -rism_excessParticlesCorrected -6.38184805E+000 -1.27635915E+001 -rism_excessChargeCorrected 4.43414721E-005 5.40925441E+000 -5.40921007E+000 rism_KirkwoodBuff -1.91647048E+002 -1.91645477E+002 rism_DCFintegral -6.80091717E+003 1.92354585E+003 rism_-TS 4.03111769E+001 2.98310532E+001 1.04801237E+001 @@ -461,15 +452,12 @@ rism_excessChemicalPotentialPCPLUS -1.48760170E+001 rism_excessChemicalPotentialUC -1.26646811E+001 rism_solventPotentialEnergy -2.20894535E+001 6.50705912E+000 -2.85965126E+001 rism_partialMolarVolume 1.93535292E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08479470E+003 2.16958963E+003 -rism_totalCharge 9.70250049E-005 -9.19471991E+002 9.19472088E+002 +rism_totalParticlesBox 1.08479470E+003 2.16958963E+003 +rism_totalChargeBox 9.70250049E-005 -9.19471991E+002 9.19472088E+002 +rism_excessParticlesBox -6.37992990E+000 -1.27596309E+001 +rism_excessChargeBox 9.70250048E-005 5.40762858E+000 -5.40753156E+000 rism_excessParticles -6.37992990E+000 -1.27596309E+001 rism_excessCharge 9.70250048E-005 5.40762858E+000 -5.40753156E+000 -rism_totalParticlesCorrected 1.08479470E+003 2.16958963E+003 -rism_totalChargeCorrected 9.70250049E-005 -9.19471991E+002 9.19472088E+002 -rism_excessParticlesCorrected -6.37992990E+000 -1.27596309E+001 -rism_excessChargeCorrected 9.70250048E-005 5.40762858E+000 -5.40753156E+000 rism_KirkwoodBuff -1.91589446E+002 -1.91586008E+002 rism_DCFintegral -6.80258425E+003 1.92483317E+003 rism_-TS 4.03091720E+001 2.98263927E+001 1.04827793E+001 @@ -597,4 +585,4 @@ rism_apolarDCFintegral_dT 5.57124394E+000 -2.48 | Job began at 09:32:58.285 on 01/04/2016 | Setup done at 09:32:58.384 on 01/04/2016 | Run done at 09:34:21.860 on 01/04/2016 -| wallclock() was called 16392 times +| wallclock() was called 16392 times \ No newline at end of file diff --git test/rism3d/ala/ala.pse1.out.save test/rism3d/ala/ala.pse1.out.save index 0eac7d5..fae83ad 100644 --- test/rism3d/ala/ala.pse1.out.save +++ test/rism3d/ala/ala.pse1.out.save @@ -185,15 +185,12 @@ rism_excessChemicalPotentialPCPLUS -8.19589885E+000 rism_excessChemicalPotentialUC -5.47343648E+000 rism_solventPotentialEnergy -1.66066949E+001 1.53073812E+001 -3.19140761E+001 rism_partialMolarVolume 2.36082653E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08337689E+003 2.16675685E+003 -rism_totalCharge 1.30070628E-003 -9.18270254E+002 9.18271555E+002 +rism_totalParticlesBox 1.08337689E+003 2.16675685E+003 +rism_totalChargeBox 1.30070628E-003 -9.18270254E+002 9.18271555E+002 +rism_excessParticlesBox -7.79774059E+000 -1.55924120E+001 +rism_excessChargeBox 1.30070628E-003 6.60936493E+000 -6.60806423E+000 rism_excessParticles -7.79774059E+000 -1.55924120E+001 rism_excessCharge 1.30070628E-003 6.60936493E+000 -6.60806423E+000 -rism_totalParticlesCorrected 1.08337689E+003 2.16675685E+003 -rism_totalChargeCorrected 1.30070628E-003 -9.18270254E+002 9.18271555E+002 -rism_excessParticlesCorrected -7.79774059E+000 -1.55924120E+001 -rism_excessChargeCorrected 1.30070628E-003 6.60936493E+000 -6.60806423E+000 rism_KirkwoodBuff -2.34166334E+002 -2.34120251E+002 rism_DCFintegral -8.31875977E+003 2.35503096E+003 |RXRISM converged in 1 steps @@ -212,15 +209,12 @@ rism_excessChemicalPotentialPCPLUS -8.19589885E+000 rism_excessChemicalPotentialUC -5.47343648E+000 rism_solventPotentialEnergy -1.66066949E+001 1.53073812E+001 -3.19140761E+001 rism_partialMolarVolume 2.36082653E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08337689E+003 2.16675685E+003 -rism_totalCharge 1.30070628E-003 -9.18270254E+002 9.18271555E+002 +rism_totalParticlesBox 1.08337689E+003 2.16675685E+003 +rism_totalChargeBox 1.30070628E-003 -9.18270254E+002 9.18271555E+002 +rism_excessParticlesBox -7.79774059E+000 -1.55924120E+001 +rism_excessChargeBox 1.30070628E-003 6.60936493E+000 -6.60806423E+000 rism_excessParticles -7.79774059E+000 -1.55924120E+001 rism_excessCharge 1.30070628E-003 6.60936493E+000 -6.60806423E+000 -rism_totalParticlesCorrected 1.08337689E+003 2.16675685E+003 -rism_totalChargeCorrected 1.30070628E-003 -9.18270254E+002 9.18271555E+002 -rism_excessParticlesCorrected -7.79774059E+000 -1.55924120E+001 -rism_excessChargeCorrected 1.30070628E-003 6.60936493E+000 -6.60806423E+000 rism_KirkwoodBuff -2.34166334E+002 -2.34120251E+002 rism_DCFintegral -8.31875977E+003 2.35503096E+003 |RXRISM converged in 25 steps @@ -239,15 +233,12 @@ rism_excessChemicalPotentialPCPLUS -8.19447838E+000 rism_excessChemicalPotentialUC -5.47190510E+000 rism_solventPotentialEnergy -1.66053961E+001 1.53105282E+001 -3.19159243E+001 rism_partialMolarVolume 2.36091885E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 1.08337663E+003 2.16675628E+003 -rism_totalCharge 1.27872860E-003 -9.18270034E+002 9.18271312E+002 +rism_totalParticlesBox 1.08337663E+003 2.16675628E+003 +rism_totalChargeBox 1.27872860E-003 -9.18270034E+002 9.18271312E+002 +rism_excessParticlesBox -7.79800103E+000 -1.55929848E+001 +rism_excessChargeBox 1.27872860E-003 6.60958568E+000 -6.60830695E+000 rism_excessParticles -7.79800103E+000 -1.55929848E+001 rism_excessCharge 1.27872860E-003 6.60958568E+000 -6.60830695E+000 -rism_totalParticlesCorrected 1.08337663E+003 2.16675628E+003 -rism_totalChargeCorrected 1.27872860E-003 -9.18270034E+002 9.18271312E+002 -rism_excessParticlesCorrected -7.79800103E+000 -1.55929848E+001 -rism_excessChargeCorrected 1.27872860E-003 6.60958568E+000 -6.60830695E+000 rism_KirkwoodBuff -2.34174155E+002 -2.34128851E+002 rism_DCFintegral -8.32369939E+003 2.35742962E+003 @@ -322,4 +313,4 @@ rism_DCFintegral -8.32369939E+003 2.35 | Job began at 09:35:56.697 on 01/04/2016 | Setup done at 09:35:56.799 on 01/04/2016 | Run done at 09:35:57.076 on 01/04/2016 -| wallclock() was called 3181 times +| wallclock() was called 3181 times \ No newline at end of file diff --git test/rism3d/ala/ala.resize.out.save test/rism3d/ala/ala.resize.out.save index 1347627..b38a005 100644 --- test/rism3d/ala/ala.resize.out.save +++ test/rism3d/ala/ala.resize.out.save @@ -192,15 +192,12 @@ rism_excessChemicalPotentialPCPLUS -1.46055792E+001 rism_excessChemicalPotentialUC -1.23747782E+001 rism_solventPotentialEnergy -2.18043546E+001 7.61354945E+000 -2.94179041E+001 rism_partialMolarVolume 1.95155618E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 5.97761524E+002 1.19552305E+003 -rism_totalCharge -6.49775214E-007 -5.06662668E+002 5.06662668E+002 +rism_totalParticlesBox 5.97761524E+002 1.19552305E+003 +rism_totalChargeBox -6.49775214E-007 -5.06662668E+002 5.06662668E+002 +rism_excessParticlesBox -6.43380444E+000 -1.28676104E+001 +rism_excessChargeBox -6.49775139E-007 5.45329264E+000 -5.45329329E+000 rism_excessParticles -6.43380444E+000 -1.28676104E+001 rism_excessCharge -6.49775139E-007 5.45329264E+000 -5.45329329E+000 -rism_totalParticlesCorrected 5.97761524E+002 1.19552305E+003 -rism_totalChargeCorrected -6.49775214E-007 -5.06662668E+002 5.06662668E+002 -rism_excessParticlesCorrected -6.43380444E+000 -1.28676104E+001 -rism_excessChargeCorrected -6.49775139E-007 5.45329264E+000 -5.45329329E+000 rism_KirkwoodBuff -1.93207299E+002 -1.93207322E+002 rism_DCFintegral -6.91153749E+003 1.96682280E+003 |RXRISM converged in 135 steps @@ -219,15 +216,12 @@ rism_excessChemicalPotentialPCPLUS -1.49371594E+001 rism_excessChemicalPotentialUC -1.27158979E+001 rism_solventPotentialEnergy -2.21322641E+001 7.94577143E+000 -3.00780355E+001 rism_partialMolarVolume 1.94361520E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 5.97787968E+002 1.19557593E+003 -rism_totalCharge -8.32492528E-007 -5.06685082E+002 5.06685081E+002 +rism_totalParticlesBox 5.97787968E+002 1.19557593E+003 +rism_totalChargeBox -8.32492528E-007 -5.06685082E+002 5.06685081E+002 +rism_excessParticlesBox -6.40736084E+000 -1.28147236E+001 +rism_excessChargeBox -8.32492551E-007 5.43087905E+000 -5.43087989E+000 rism_excessParticles -6.40736084E+000 -1.28147236E+001 rism_excessCharge -8.32492551E-007 5.43087905E+000 -5.43087989E+000 -rism_totalParticlesCorrected 5.97787968E+002 1.19557593E+003 -rism_totalChargeCorrected -8.32492528E-007 -5.06685082E+002 5.06685081E+002 -rism_excessParticlesCorrected -6.40736084E+000 -1.28147236E+001 -rism_excessChargeCorrected -8.32492551E-007 5.43087905E+000 -5.43087989E+000 rism_KirkwoodBuff -1.92413197E+002 -1.92413227E+002 rism_DCFintegral -6.94311337E+003 1.98873043E+003 |RXRISM converged in 134 steps @@ -246,15 +240,12 @@ rism_excessChemicalPotentialPCPLUS -1.49266247E+001 rism_excessChemicalPotentialUC -1.27021414E+001 rism_solventPotentialEnergy -2.21241795E+001 8.82509804E+000 -3.09492776E+001 rism_partialMolarVolume 1.94629713E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 5.97779037E+002 1.19555807E+003 -rism_totalCharge -7.10266437E-007 -5.06677512E+002 5.06677511E+002 +rism_totalParticlesBox 5.97779037E+002 1.19555807E+003 +rism_totalChargeBox -7.10266437E-007 -5.06677512E+002 5.06677511E+002 +rism_excessParticlesBox -6.41629180E+000 -1.28325853E+001 +rism_excessChargeBox -7.10266446E-007 5.43844894E+000 -5.43844965E+000 rism_excessParticles -6.41629180E+000 -1.28325853E+001 rism_excessCharge -7.10266446E-007 5.43844894E+000 -5.43844965E+000 -rism_totalParticlesCorrected 5.97779037E+002 1.19555807E+003 -rism_totalChargeCorrected -7.10266437E-007 -5.06677512E+002 5.06677511E+002 -rism_excessParticlesCorrected -6.41629180E+000 -1.28325853E+001 -rism_excessChargeCorrected -7.10266446E-007 5.43844894E+000 -5.43844965E+000 rism_KirkwoodBuff -1.92681394E+002 -1.92681420E+002 rism_DCFintegral -7.07670725E+003 2.05346055E+003 |RXRISM converged in 184 steps @@ -273,15 +264,12 @@ rism_excessChemicalPotentialPCPLUS -1.46386351E+001 rism_excessChemicalPotentialUC -1.24089530E+001 rism_solventPotentialEnergy -2.18304118E+001 8.13844588E+000 -2.99688577E+001 rism_partialMolarVolume 1.95062469E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 5.97764626E+002 1.19552925E+003 -rism_totalCharge -6.36642493E-008 -5.06665297E+002 5.06665297E+002 +rism_totalParticlesBox 5.97764626E+002 1.19552925E+003 +rism_totalChargeBox -6.36642493E-008 -5.06665297E+002 5.06665297E+002 +rism_excessParticlesBox -6.43070307E+000 -1.28614063E+001 +rism_excessChargeBox -6.36642169E-008 5.45066393E+000 -5.45066399E+000 rism_excessParticles -6.43070307E+000 -1.28614063E+001 rism_excessCharge -6.36642169E-008 5.45066393E+000 -5.45066399E+000 -rism_totalParticlesCorrected 5.97764626E+002 1.19552925E+003 -rism_totalChargeCorrected -6.36642493E-008 -5.06665297E+002 5.06665297E+002 -rism_excessParticlesCorrected -6.43070307E+000 -1.28614063E+001 -rism_excessChargeCorrected -6.36642169E-008 5.45066393E+000 -5.45066399E+000 rism_KirkwoodBuff -1.93114165E+002 -1.93114168E+002 rism_DCFintegral -6.95739079E+003 1.99046729E+003 |RXRISM converged in 157 steps @@ -300,15 +288,12 @@ rism_excessChemicalPotentialPCPLUS -1.48500988E+001 rism_excessChemicalPotentialUC -1.26046586E+001 rism_solventPotentialEnergy -2.20688267E+001 7.15879782E+000 -2.92276245E+001 rism_partialMolarVolume 1.96374223E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 5.97720944E+002 1.19544189E+003 -rism_totalCharge 5.17565845E-008 -5.06628273E+002 5.06628273E+002 +rism_totalParticlesBox 5.97720944E+002 1.19544189E+003 +rism_totalChargeBox 5.17565845E-008 -5.06628273E+002 5.06628273E+002 +rism_excessParticlesBox -6.47438461E+000 -1.29487691E+001 +rism_excessChargeBox 5.17565149E-008 5.48768840E+000 -5.48768835E+000 rism_excessParticles -6.47438461E+000 -1.29487691E+001 rism_excessCharge 5.17565149E-008 5.48768840E+000 -5.48768835E+000 -rism_totalParticlesCorrected 5.97720944E+002 1.19544189E+003 -rism_totalChargeCorrected 5.17565845E-008 -5.06628273E+002 5.06628273E+002 -rism_excessParticlesCorrected -6.47438461E+000 -1.29487691E+001 -rism_excessChargeCorrected 5.17565149E-008 5.48768840E+000 -5.48768835E+000 rism_KirkwoodBuff -1.94425923E+002 -1.94425921E+002 rism_DCFintegral -6.79265425E+003 1.89799003E+003 @@ -336,15 +321,12 @@ rism_excessChemicalPotentialPCPLUS -1.57225443E+001 rism_excessChemicalPotentialUC -1.34350755E+001 rism_solventPotentialEnergy -2.30470228E+001 8.23098932E+000 -3.12780121E+001 rism_partialMolarVolume 1.99872775E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 5.97604443E+002 1.19520888E+003 -rism_totalCharge -4.95878849E-007 -5.06529526E+002 5.06529526E+002 +rism_totalParticlesBox 5.97604443E+002 1.19520888E+003 +rism_totalChargeBox -4.95878849E-007 -5.06529526E+002 5.06529526E+002 +rism_excessParticlesBox -6.59088604E+000 -1.31817732E+001 +rism_excessChargeBox -4.95878828E-007 5.58643501E+000 -5.58643551E+000 rism_excessParticles -6.59088604E+000 -1.31817732E+001 rism_excessCharge -4.95878828E-007 5.58643501E+000 -5.58643551E+000 -rism_totalParticlesCorrected 5.97604443E+002 1.19520888E+003 -rism_totalChargeCorrected -4.95878849E-007 -5.06529526E+002 5.06529526E+002 -rism_excessParticlesCorrected -6.59088604E+000 -1.31817732E+001 -rism_excessChargeCorrected -4.95878828E-007 5.58643501E+000 -5.58643551E+000 rism_KirkwoodBuff -1.97924464E+002 -1.97924481E+002 rism_DCFintegral -7.04250619E+003 1.99595451E+003 @@ -372,15 +354,12 @@ rism_excessChemicalPotentialPCPLUS -1.53076633E+001 rism_excessChemicalPotentialUC -1.30072455E+001 rism_solventPotentialEnergy -2.26435633E+001 7.08309064E+000 -2.97266540E+001 rism_partialMolarVolume 2.00950680E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 5.97568549E+002 1.19513710E+003 -rism_totalCharge -8.63556035E-007 -5.06499102E+002 5.06499102E+002 +rism_totalParticlesBox 5.97568549E+002 1.19513710E+003 +rism_totalChargeBox -8.63556035E-007 -5.06499102E+002 5.06499102E+002 +rism_excessParticlesBox -6.62677996E+000 -1.32535620E+001 +rism_excessChargeBox -8.63556010E-007 5.61685870E+000 -5.61685956E+000 rism_excessParticles -6.62677996E+000 -1.32535620E+001 rism_excessCharge -8.63556010E-007 5.61685870E+000 -5.61685956E+000 -rism_totalParticlesCorrected 5.97568549E+002 1.19513710E+003 -rism_totalChargeCorrected -8.63556035E-007 -5.06499102E+002 5.06499102E+002 -rism_excessParticlesCorrected -6.62677996E+000 -1.32535620E+001 -rism_excessChargeCorrected -8.63556010E-007 5.61685870E+000 -5.61685956E+000 rism_KirkwoodBuff -1.99002359E+002 -1.99002389E+002 rism_DCFintegral -6.84362919E+003 1.88820917E+003 @@ -408,15 +387,12 @@ rism_excessChemicalPotentialPCPLUS -1.58855695E+001 rism_excessChemicalPotentialUC -1.36105001E+001 rism_solventPotentialEnergy -2.32052148E+001 9.48508308E+000 -3.26902979E+001 rism_partialMolarVolume 1.98840622E+002 -rism_bulkCharge 0.00000000E+000 -2.82250860E-002 2.82250860E-002 -rism_totalParticles 5.97638813E+002 1.19527763E+003 -rism_totalCharge 1.00814172E-007 -5.06558658E+002 5.06558658E+002 +rism_totalParticlesBox 5.97638813E+002 1.19527763E+003 +rism_totalChargeBox 1.00814172E-007 -5.06558658E+002 5.06558658E+002 +rism_excessParticlesBox -6.55651577E+000 -1.31130313E+001 +rism_excessChargeBox 1.00814131E-007 5.55730277E+000 -5.55730267E+000 rism_excessParticles -6.55651577E+000 -1.31130313E+001 rism_excessCharge 1.00814131E-007 5.55730277E+000 -5.55730267E+000 -rism_totalParticlesCorrected 5.97638813E+002 1.19527763E+003 -rism_totalChargeCorrected 1.00814172E-007 -5.06558658E+002 5.06558658E+002 -rism_excessParticlesCorrected -6.55651577E+000 -1.31130313E+001 -rism_excessChargeCorrected 1.00814131E-007 5.55730277E+000 -5.55730267E+000 rism_KirkwoodBuff -1.96892323E+002 -1.96892320E+002 rism_DCFintegral -7.13652157E+003 2.05091646E+003 @@ -487,4 +463,4 @@ rism_DCFintegral -7.13652157E+003 2.05 | Job began at 09:34:59.433 on 01/04/2016 | Setup done at 09:34:59.534 on 01/04/2016 | Run done at 09:35:46.357 on 01/04/2016 -| wallclock() was called 16945 times +| wallclock() was called 16945 times \ No newline at end of file diff --git test/rism3d/dev/ala/ala.dist.hnc.out.save test/rism3d/dev/ala/ala.dist.hnc.out.save index 8c21ac9..3e2a823 100644 --- test/rism3d/dev/ala/ala.dist.hnc.out.save +++ test/rism3d/dev/ala/ala.dist.hnc.out.save @@ -360,4 +360,4 @@ ACE | Job began at 14:14:23.385 on 05/14/2013 | Setup done at 14:14:23.489 on 05/14/2013 | Run done at 14:14:27.692 on 05/14/2013 -| wallclock() was called 45412 times +| wallclock() was called 45412 times \ No newline at end of file diff --git test/rism3d/dev/ala/ala.dist.pse3.out.save test/rism3d/dev/ala/ala.dist.pse3.out.save index 0cf1d20..6113760 100644 --- test/rism3d/dev/ala/ala.dist.pse3.out.save +++ test/rism3d/dev/ala/ala.dist.pse3.out.save @@ -339,4 +339,4 @@ ACE | Job began at 14:14:30.187 on 05/14/2013 | Setup done at 14:14:30.292 on 05/14/2013 | Run done at 14:14:34.742 on 05/14/2013 -| wallclock() was called 44788 times +| wallclock() was called 44788 times \ No newline at end of file diff --git test/rism3d/dev/ala/ala.min.debug.out.save test/rism3d/dev/ala/ala.min.debug.out.save index 02d2e65..e8a99d7 100644 --- test/rism3d/dev/ala/ala.min.debug.out.save +++ test/rism3d/dev/ala/ala.min.debug.out.save @@ -290,4 +290,4 @@ ACE 2 -2.79566843 -2.79593867 0.00027024 3 -0.76552205 -0.76578351 0.00026146 RMS force error = 0.105E-03 - -------------------------------------------- + -------------------------------------------- \ No newline at end of file diff --git test/rism3d/dev/corrections/PH4+/PH4+-hnc.out.save test/rism3d/dev/corrections/PH4+/PH4+-hnc.out.save index 354284c..16f6f2a 100644 --- test/rism3d/dev/corrections/PH4+/PH4+-hnc.out.save +++ test/rism3d/dev/corrections/PH4+/PH4+-hnc.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS -6.16172054E+001 rism_excessChemicalPotentialUC -6.16080947E+001 rism_solventPotentialEnergy -6.47217240E+001 -4.41569738E+004 4.40922521E+004 rism_partialMolarVolume 6.39162086E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33249950E+003 1.66626695E+004 -rism_totalCharge -9.87263494E-001 -7.06262658E+003 7.06163932E+003 +rism_totalParticlesBox 8.33249950E+003 1.66626695E+004 +rism_totalChargeBox -9.87263494E-001 -7.06262658E+003 7.06163932E+003 +rism_excessParticlesBox -1.44587632E+000 -5.22130311E+000 +rism_excessChargeBox -9.87263494E-001 1.22552477E+000 -2.21278826E+000 rism_excessParticles -1.44587632E+000 -5.22130311E+000 rism_excessCharge -9.87263494E-001 1.22552477E+000 -2.21278826E+000 -rism_totalParticlesCorrected 8.33249950E+003 1.66626695E+004 -rism_totalChargeCorrected -9.87263494E-001 -7.06262658E+003 7.06163932E+003 -rism_excessParticlesCorrected -1.44587632E+000 -5.22130311E+000 -rism_excessChargeCorrected -9.87263494E-001 1.22552477E+000 -2.21278826E+000 rism_KirkwoodBuff -4.33812581E+001 -7.83285179E+001 rism_DCFintegral 4.48247719E+006 -2.24158764E+006 rism_-TS 1.05686375E+001 -4.71638829E+000 1.52850257E+001 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS -6.16172054E+001 rism_excessChemicalPotentialUC -6.16080947E+001 rism_solventPotentialEnergy -6.47217240E+001 -4.41569738E+004 4.40922521E+004 rism_partialMolarVolume 6.39162086E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33249950E+003 1.66626695E+004 -rism_totalCharge -9.87263494E-001 -7.06262658E+003 7.06163932E+003 +rism_totalParticlesBox 8.33249950E+003 1.66626695E+004 +rism_totalChargeBox -9.87263494E-001 -7.06262658E+003 7.06163932E+003 +rism_excessParticlesBox -1.44587632E+000 -5.22130311E+000 +rism_excessChargeBox -9.87263494E-001 1.22552477E+000 -2.21278826E+000 rism_excessParticles -1.44587632E+000 -5.22130311E+000 rism_excessCharge -9.87263494E-001 1.22552477E+000 -2.21278826E+000 -rism_totalParticlesCorrected 8.33249950E+003 1.66626695E+004 -rism_totalChargeCorrected -9.87263494E-001 -7.06262658E+003 7.06163932E+003 -rism_excessParticlesCorrected -1.44587632E+000 -5.22130311E+000 -rism_excessChargeCorrected -9.87263494E-001 1.22552477E+000 -2.21278826E+000 rism_KirkwoodBuff -4.33812581E+001 -7.83285179E+001 rism_DCFintegral 4.48247719E+006 -2.24158764E+006 rism_-TS 1.05686375E+001 -4.71638829E+000 1.52850257E+001 @@ -293,4 +287,4 @@ rism_DCFintegral_dT -1.50434981E+004 7.52 | Job began at 14:48:45.148 on 07/23/2015 | Setup done at 14:48:45.258 on 07/23/2015 | Run done at 14:53:21.903 on 07/23/2015 -| wallclock() was called 2034 times +| wallclock() was called 2034 times \ No newline at end of file diff --git test/rism3d/dev/corrections/PH4+/PH4+-kh.out.save test/rism3d/dev/corrections/PH4+/PH4+-kh.out.save index e2cb7e1..8c700c6 100644 --- test/rism3d/dev/corrections/PH4+/PH4+-kh.out.save +++ test/rism3d/dev/corrections/PH4+/PH4+-kh.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS -6.21085587E+001 rism_excessChemicalPotentialUC -6.14988424E+001 rism_solventPotentialEnergy -6.43413395E+001 -4.41582272E+004 4.40938859E+004 rism_partialMolarVolume 5.70289320E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33257794E+003 1.66628263E+004 -rism_totalCharge -9.87263552E-001 -7.06269307E+003 7.06170581E+003 +rism_totalParticlesBox 8.33257794E+003 1.66628263E+004 +rism_totalChargeBox -9.87263552E-001 -7.06269307E+003 7.06170581E+003 +rism_excessParticlesBox -1.36743601E+000 -5.06442264E+000 +rism_excessChargeBox -9.87263552E-001 1.15903877E+000 -2.14630232E+000 rism_excessParticles -1.36743601E+000 -5.06442264E+000 rism_excessCharge -9.87263552E-001 1.15903877E+000 -2.14630232E+000 -rism_totalParticlesCorrected 8.33257794E+003 1.66628263E+004 -rism_totalChargeCorrected -9.87263552E-001 -7.06269307E+003 7.06170581E+003 -rism_excessParticlesCorrected -1.36743601E+000 -5.06442264E+000 -rism_excessChargeCorrected -9.87263552E-001 1.15903877E+000 -2.14630232E+000 rism_KirkwoodBuff -4.10277794E+001 -7.59750413E+001 rism_DCFintegral 4.48230182E+006 -2.24157692E+006 rism_-TS 1.07483427E+001 -8.91413001E-001 1.16397557E+001 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS -6.21085587E+001 rism_excessChemicalPotentialUC -6.14988424E+001 rism_solventPotentialEnergy -6.43413395E+001 -4.41582272E+004 4.40938859E+004 rism_partialMolarVolume 5.70289320E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33257794E+003 1.66628263E+004 -rism_totalCharge -9.87263552E-001 -7.06269307E+003 7.06170581E+003 +rism_totalParticlesBox 8.33257794E+003 1.66628263E+004 +rism_totalChargeBox -9.87263552E-001 -7.06269307E+003 7.06170581E+003 +rism_excessParticlesBox -1.36743601E+000 -5.06442264E+000 +rism_excessChargeBox -9.87263552E-001 1.15903877E+000 -2.14630232E+000 rism_excessParticles -1.36743601E+000 -5.06442264E+000 rism_excessCharge -9.87263552E-001 1.15903877E+000 -2.14630232E+000 -rism_totalParticlesCorrected 8.33257794E+003 1.66628263E+004 -rism_totalChargeCorrected -9.87263552E-001 -7.06269307E+003 7.06170581E+003 -rism_excessParticlesCorrected -1.36743601E+000 -5.06442264E+000 -rism_excessChargeCorrected -9.87263552E-001 1.15903877E+000 -2.14630232E+000 rism_KirkwoodBuff -4.10277794E+001 -7.59750413E+001 rism_DCFintegral 4.48230182E+006 -2.24157692E+006 rism_-TS 1.07483427E+001 -8.91413001E-001 1.16397557E+001 @@ -293,4 +287,4 @@ rism_DCFintegral_dT -1.50430267E+004 7.52 | Job began at 14:39:23.676 on 07/23/2015 | Setup done at 14:39:23.799 on 07/23/2015 | Run done at 14:43:51.288 on 07/23/2015 -| wallclock() was called 1914 times +| wallclock() was called 1914 times \ No newline at end of file diff --git test/rism3d/dev/corrections/PH4+/PH4+-pse3.out.save test/rism3d/dev/corrections/PH4+/PH4+-pse3.out.save index 421ed17..39c6841 100644 --- test/rism3d/dev/corrections/PH4+/PH4+-pse3.out.save +++ test/rism3d/dev/corrections/PH4+/PH4+-pse3.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS -6.16333333E+001 rism_excessChemicalPotentialUC -6.15956709E+001 rism_solventPotentialEnergy -6.47008755E+001 -4.41568308E+004 4.40921299E+004 rism_partialMolarVolume 6.37914463E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33249724E+003 1.66626649E+004 -rism_totalCharge -9.87263469E-001 -7.06262467E+003 7.06163741E+003 +rism_totalParticlesBox 8.33249724E+003 1.66626649E+004 +rism_totalChargeBox -9.87263469E-001 -7.06262467E+003 7.06163741E+003 +rism_excessParticlesBox -1.44813438E+000 -5.22581918E+000 +rism_excessChargeBox -9.87263469E-001 1.22743870E+000 -2.21470217E+000 rism_excessParticles -1.44813438E+000 -5.22581918E+000 rism_excessCharge -9.87263469E-001 1.22743870E+000 -2.21470217E+000 -rism_totalParticlesCorrected 8.33249724E+003 1.66626649E+004 -rism_totalChargeCorrected -9.87263469E-001 -7.06262467E+003 7.06163741E+003 -rism_excessParticlesCorrected -1.44813438E+000 -5.22581918E+000 -rism_excessChargeCorrected -9.87263469E-001 1.22743870E+000 -2.21470217E+000 rism_KirkwoodBuff -4.34490077E+001 -7.83962666E+001 rism_DCFintegral 4.48246879E+006 -2.24158583E+006 rism_-TS 1.05659449E+001 -4.75776972E+000 1.53237146E+001 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS -6.16333333E+001 rism_excessChemicalPotentialUC -6.15956709E+001 rism_solventPotentialEnergy -6.47008755E+001 -4.41568308E+004 4.40921299E+004 rism_partialMolarVolume 6.37914463E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33249724E+003 1.66626649E+004 -rism_totalCharge -9.87263469E-001 -7.06262467E+003 7.06163741E+003 +rism_totalParticlesBox 8.33249724E+003 1.66626649E+004 +rism_totalChargeBox -9.87263469E-001 -7.06262467E+003 7.06163741E+003 +rism_excessParticlesBox -1.44813438E+000 -5.22581918E+000 +rism_excessChargeBox -9.87263469E-001 1.22743870E+000 -2.21470217E+000 rism_excessParticles -1.44813438E+000 -5.22581918E+000 rism_excessCharge -9.87263469E-001 1.22743870E+000 -2.21470217E+000 -rism_totalParticlesCorrected 8.33249724E+003 1.66626649E+004 -rism_totalChargeCorrected -9.87263469E-001 -7.06262467E+003 7.06163741E+003 -rism_excessParticlesCorrected -1.44813438E+000 -5.22581918E+000 -rism_excessChargeCorrected -9.87263469E-001 1.22743870E+000 -2.21470217E+000 rism_KirkwoodBuff -4.34490077E+001 -7.83962666E+001 rism_DCFintegral 4.48246879E+006 -2.24158583E+006 rism_-TS 1.05659449E+001 -4.75776972E+000 1.53237146E+001 @@ -293,4 +287,4 @@ rism_DCFintegral_dT -1.50434659E+004 7.52 | Job began at 14:43:52.079 on 07/23/2015 | Setup done at 14:43:52.188 on 07/23/2015 | Run done at 14:48:44.496 on 07/23/2015 -| wallclock() was called 1962 times +| wallclock() was called 1962 times \ No newline at end of file diff --git test/rism3d/dev/corrections/cyclohexane/cyclohexane-hnc.out.save test/rism3d/dev/corrections/cyclohexane/cyclohexane-hnc.out.save index 4582e40..85aeb44 100644 --- test/rism3d/dev/corrections/cyclohexane/cyclohexane-hnc.out.save +++ test/rism3d/dev/corrections/cyclohexane/cyclohexane-hnc.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS 1.12197146E+000 rism_excessChemicalPotentialUC 1.47124566E+000 rism_solventPotentialEnergy -5.85420001E+000 -4.49909146E+000 -1.35510854E+000 rism_partialMolarVolume 1.58481777E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 9.06369326E+003 1.81273865E+004 -rism_totalCharge -5.38324524E-009 -7.68238641E+003 7.68238641E+003 +rism_totalParticlesBox 9.06369326E+003 1.81273865E+004 +rism_totalChargeBox -5.38324524E-009 -7.68238641E+003 7.68238641E+003 +rism_excessParticlesBox -5.19433803E+000 -1.03886761E+001 +rism_excessChargeBox -5.38442388E-009 4.40272092E+000 -4.40272092E+000 rism_excessParticles -5.19433803E+000 -1.03886761E+001 rism_excessCharge -5.38442388E-009 4.40272092E+000 -4.40272092E+000 -rism_totalParticlesCorrected 9.06369326E+003 1.81273865E+004 -rism_totalChargeCorrected -5.38324524E-009 -7.68238641E+003 7.68238641E+003 -rism_excessParticlesCorrected -5.19433803E+000 -1.03886761E+001 -rism_excessChargeCorrected -5.38442388E-009 4.40272092E+000 -4.40272092E+000 rism_KirkwoodBuff -1.55847991E+002 -1.55847991E+002 rism_DCFintegral -3.14198257E+003 6.83315277E+002 rism_-TS 2.81360465E+001 2.52931825E+001 2.84286398E+000 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS 1.12197146E+000 rism_excessChemicalPotentialUC 1.47124566E+000 rism_solventPotentialEnergy -5.85420001E+000 -4.49909146E+000 -1.35510854E+000 rism_partialMolarVolume 1.58481777E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 9.06369326E+003 1.81273865E+004 -rism_totalCharge -5.38324524E-009 -7.68238641E+003 7.68238641E+003 +rism_totalParticlesBox 9.06369326E+003 1.81273865E+004 +rism_totalChargeBox -5.38324524E-009 -7.68238641E+003 7.68238641E+003 +rism_excessParticlesBox -5.19433803E+000 -1.03886761E+001 +rism_excessChargeBox -5.38442388E-009 4.40272092E+000 -4.40272092E+000 rism_excessParticles -5.19433803E+000 -1.03886761E+001 rism_excessCharge -5.38442388E-009 4.40272092E+000 -4.40272092E+000 -rism_totalParticlesCorrected 9.06369326E+003 1.81273865E+004 -rism_totalChargeCorrected -5.38324524E-009 -7.68238641E+003 7.68238641E+003 -rism_excessParticlesCorrected -5.19433803E+000 -1.03886761E+001 -rism_excessChargeCorrected -5.38442388E-009 4.40272092E+000 -4.40272092E+000 rism_KirkwoodBuff -1.55847991E+002 -1.55847991E+002 rism_DCFintegral -3.14198257E+003 6.83315277E+002 rism_-TS 2.81360465E+001 2.52931825E+001 2.84286398E+000 @@ -293,4 +287,4 @@ rism_DCFintegral_dT 3.84534191E+000 -2.23 | Job began at 14:21:07.385 on 07/23/2015 | Setup done at 14:21:07.503 on 07/23/2015 | Run done at 14:33:06.300 on 07/23/2015 -| wallclock() was called 4578 times +| wallclock() was called 4578 times \ No newline at end of file diff --git test/rism3d/dev/corrections/cyclohexane/cyclohexane-kh.out.save test/rism3d/dev/corrections/cyclohexane/cyclohexane-kh.out.save index 48baa5e..7d5bf1c 100644 --- test/rism3d/dev/corrections/cyclohexane/cyclohexane-kh.out.save +++ test/rism3d/dev/corrections/cyclohexane/cyclohexane-kh.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS -3.09961708E-001 rism_excessChemicalPotentialUC 1.54549910E+000 rism_solventPotentialEnergy -5.40710252E+000 -4.09715481E+000 -1.30994771E+000 rism_partialMolarVolume 1.55244434E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 9.06377803E+003 1.81275561E+004 -rism_totalCharge -1.65344288E-008 -7.68245826E+003 7.68245826E+003 +rism_totalParticlesBox 9.06377803E+003 1.81275561E+004 +rism_totalChargeBox -1.65344288E-008 -7.68245826E+003 7.68245826E+003 +rism_excessParticlesBox -5.10956703E+000 -1.02191341E+001 +rism_excessChargeBox -1.65331181E-008 4.33086902E+000 -4.33086904E+000 rism_excessParticles -5.10956703E+000 -1.02191341E+001 rism_excessCharge -1.65331181E-008 4.33086902E+000 -4.33086904E+000 -rism_totalParticlesCorrected 9.06377803E+003 1.81275561E+004 -rism_totalChargeCorrected -1.65344288E-008 -7.68245826E+003 7.68245826E+003 -rism_excessParticlesCorrected -5.10956703E+000 -1.02191341E+001 -rism_excessChargeCorrected -1.65331181E-008 4.33086902E+000 -4.33086904E+000 rism_KirkwoodBuff -1.53304569E+002 -1.53304570E+002 rism_DCFintegral -3.66461692E+003 6.46776710E+002 rism_-TS 2.93949450E+001 2.66431997E+001 2.75174525E+000 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS -3.09961708E-001 rism_excessChemicalPotentialUC 1.54549910E+000 rism_solventPotentialEnergy -5.40710252E+000 -4.09715481E+000 -1.30994771E+000 rism_partialMolarVolume 1.55244434E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 9.06377803E+003 1.81275561E+004 -rism_totalCharge -1.65344288E-008 -7.68245826E+003 7.68245826E+003 +rism_totalParticlesBox 9.06377803E+003 1.81275561E+004 +rism_totalChargeBox -1.65344288E-008 -7.68245826E+003 7.68245826E+003 +rism_excessParticlesBox -5.10956703E+000 -1.02191341E+001 +rism_excessChargeBox -1.65331181E-008 4.33086902E+000 -4.33086904E+000 rism_excessParticles -5.10956703E+000 -1.02191341E+001 rism_excessCharge -1.65331181E-008 4.33086902E+000 -4.33086904E+000 -rism_totalParticlesCorrected 9.06377803E+003 1.81275561E+004 -rism_totalChargeCorrected -1.65344288E-008 -7.68245826E+003 7.68245826E+003 -rism_excessParticlesCorrected -5.10956703E+000 -1.02191341E+001 -rism_excessChargeCorrected -1.65331181E-008 4.33086902E+000 -4.33086904E+000 rism_KirkwoodBuff -1.53304569E+002 -1.53304570E+002 rism_DCFintegral -3.66461692E+003 6.46776710E+002 rism_-TS 2.93949450E+001 2.66431997E+001 2.75174525E+000 @@ -293,4 +287,4 @@ rism_DCFintegral_dT 4.90538616E+000 -2.11 | Job began at 13:58:36.792 on 07/23/2015 | Setup done at 13:58:36.911 on 07/23/2015 | Run done at 14:10:30.100 on 07/23/2015 -| wallclock() was called 4458 times +| wallclock() was called 4458 times \ No newline at end of file diff --git test/rism3d/dev/corrections/cyclohexane/cyclohexane-pse3.out.save test/rism3d/dev/corrections/cyclohexane/cyclohexane-pse3.out.save index b9d93e3..3567411 100644 --- test/rism3d/dev/corrections/cyclohexane/cyclohexane-pse3.out.save +++ test/rism3d/dev/corrections/cyclohexane/cyclohexane-pse3.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS 1.04375259E+000 rism_excessChemicalPotentialUC 1.53072498E+000 rism_solventPotentialEnergy -5.83096178E+000 -4.48334718E+000 -1.34761460E+000 rism_partialMolarVolume 1.59005339E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 9.06367507E+003 1.81273501E+004 -rism_totalCharge -3.76655100E-008 -7.68237099E+003 7.68237099E+003 +rism_totalParticlesBox 9.06367507E+003 1.81273501E+004 +rism_totalChargeBox -3.76655100E-008 -7.68237099E+003 7.68237099E+003 +rism_excessParticlesBox -5.21252860E+000 -1.04250573E+001 +rism_excessChargeBox -3.76674495E-008 4.41813925E+000 -4.41813928E+000 rism_excessParticles -5.21252860E+000 -1.04250573E+001 rism_excessCharge -3.76674495E-008 4.41813925E+000 -4.41813928E+000 -rism_totalParticlesCorrected 9.06367507E+003 1.81273501E+004 -rism_totalChargeCorrected -3.76655100E-008 -7.68237099E+003 7.68237099E+003 -rism_excessParticlesCorrected -5.21252860E+000 -1.04250573E+001 -rism_excessChargeCorrected -3.76674495E-008 4.41813925E+000 -4.41813928E+000 rism_KirkwoodBuff -1.56393770E+002 -1.56393772E+002 rism_DCFintegral -3.15987867E+003 6.81576506E+002 rism_-TS 2.81427195E+001 2.53247414E+001 2.81797819E+000 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS 1.04375259E+000 rism_excessChemicalPotentialUC 1.53072498E+000 rism_solventPotentialEnergy -5.83096178E+000 -4.48334718E+000 -1.34761460E+000 rism_partialMolarVolume 1.59005339E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 9.06367507E+003 1.81273501E+004 -rism_totalCharge -3.76655100E-008 -7.68237099E+003 7.68237099E+003 +rism_totalParticlesBox 9.06367507E+003 1.81273501E+004 +rism_totalChargeBox -3.76655100E-008 -7.68237099E+003 7.68237099E+003 +rism_excessParticlesBox -5.21252860E+000 -1.04250573E+001 +rism_excessChargeBox -3.76674495E-008 4.41813925E+000 -4.41813928E+000 rism_excessParticles -5.21252860E+000 -1.04250573E+001 rism_excessCharge -3.76674495E-008 4.41813925E+000 -4.41813928E+000 -rism_totalParticlesCorrected 9.06367507E+003 1.81273501E+004 -rism_totalChargeCorrected -3.76655100E-008 -7.68237099E+003 7.68237099E+003 -rism_excessParticlesCorrected -5.21252860E+000 -1.04250573E+001 -rism_excessChargeCorrected -3.76674495E-008 4.41813925E+000 -4.41813928E+000 rism_KirkwoodBuff -1.56393770E+002 -1.56393772E+002 rism_DCFintegral -3.15987867E+003 6.81576506E+002 rism_-TS 2.81427195E+001 2.53247414E+001 2.81797819E+000 @@ -293,4 +287,4 @@ rism_DCFintegral_dT 3.88332527E+000 -2.22 | Job began at 14:10:30.877 on 07/23/2015 | Setup done at 14:10:30.993 on 07/23/2015 | Run done at 14:21:04.126 on 07/23/2015 -| wallclock() was called 3810 times +| wallclock() was called 3810 times \ No newline at end of file diff --git test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-hnc.out.save test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-hnc.out.save index 1cae3c2..5022311 100644 --- test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-hnc.out.save +++ test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-hnc.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS -5.05557440E+001 rism_excessChemicalPotentialUC -5.03846432E+001 rism_solventPotentialEnergy -5.61892144E+001 -4.58010738E+004 4.57448846E+004 rism_partialMolarVolume 1.08949514E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.81402783E+003 1.76257238E+004 -rism_totalCharge -9.88250780E-001 -7.47077000E+003 7.46978175E+003 +rism_totalParticlesBox 8.81402783E+003 1.76257238E+004 +rism_totalChargeBox -9.88250780E-001 -7.47077000E+003 7.46978175E+003 +rism_excessParticlesBox -2.94621842E+000 -8.22431692E+000 +rism_excessChargeBox -9.88250780E-001 2.49721473E+000 -3.48546551E+000 rism_excessParticles -2.94621842E+000 -8.22431692E+000 rism_excessCharge -9.88250780E-001 2.49721473E+000 -3.48546551E+000 -rism_totalParticlesCorrected 8.81402783E+003 1.76257238E+004 -rism_totalChargeCorrected -9.88250780E-001 -7.47077000E+003 7.46978175E+003 -rism_excessParticlesCorrected -2.94621842E+000 -8.22431692E+000 -rism_excessChargeCorrected -9.88250780E-001 2.49721473E+000 -3.48546551E+000 rism_KirkwoodBuff -8.83966769E+001 -1.23378885E+002 rism_DCFintegral 4.65343004E+006 -2.32732057E+006 rism_-TS 2.02272507E+001 1.00689831E+001 1.01582676E+001 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS -5.05557440E+001 rism_excessChemicalPotentialUC -5.03846432E+001 rism_solventPotentialEnergy -5.61892144E+001 -4.58010738E+004 4.57448846E+004 rism_partialMolarVolume 1.08949514E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.81402783E+003 1.76257238E+004 -rism_totalCharge -9.88250780E-001 -7.47077000E+003 7.46978175E+003 +rism_totalParticlesBox 8.81402783E+003 1.76257238E+004 +rism_totalChargeBox -9.88250780E-001 -7.47077000E+003 7.46978175E+003 +rism_excessParticlesBox -2.94621842E+000 -8.22431692E+000 +rism_excessChargeBox -9.88250780E-001 2.49721473E+000 -3.48546551E+000 rism_excessParticles -2.94621842E+000 -8.22431692E+000 rism_excessCharge -9.88250780E-001 2.49721473E+000 -3.48546551E+000 -rism_totalParticlesCorrected 8.81402783E+003 1.76257238E+004 -rism_totalChargeCorrected -9.88250780E-001 -7.47077000E+003 7.46978175E+003 -rism_excessParticlesCorrected -2.94621842E+000 -8.22431692E+000 -rism_excessChargeCorrected -9.88250780E-001 2.49721473E+000 -3.48546551E+000 rism_KirkwoodBuff -8.83966769E+001 -1.23378885E+002 rism_DCFintegral 4.65343004E+006 -2.32732057E+006 rism_-TS 2.02272507E+001 1.00689831E+001 1.01582676E+001 @@ -293,4 +287,4 @@ rism_DCFintegral_dT -1.56193141E+004 7.80 | Job began at 14:22:20.630 on 07/23/2015 | Setup done at 14:22:20.775 on 07/23/2015 | Run done at 14:33:36.547 on 07/23/2015 -| wallclock() was called 4386 times +| wallclock() was called 4386 times \ No newline at end of file diff --git test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-kh.out.save test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-kh.out.save index 048248b..bf0d1f6 100644 --- test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-kh.out.save +++ test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-kh.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS -5.14005270E+001 rism_excessChemicalPotentialUC -5.02086526E+001 rism_solventPotentialEnergy -5.54815587E+001 -4.58011209E+004 4.57456393E+004 rism_partialMolarVolume 1.02926744E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.81407733E+003 1.76258228E+004 -rism_totalCharge -9.88250888E-001 -7.47081195E+003 7.46982370E+003 +rism_totalParticlesBox 8.81407733E+003 1.76258228E+004 +rism_totalChargeBox -9.88250888E-001 -7.47081195E+003 7.46982370E+003 +rism_excessParticlesBox -2.89671972E+000 -8.12531979E+000 +rism_excessChargeBox -9.88250888E-001 2.45525964E+000 -3.44351053E+000 rism_excessParticles -2.89671972E+000 -8.12531979E+000 rism_excessCharge -9.88250888E-001 2.45525964E+000 -3.44351053E+000 -rism_totalParticlesCorrected 8.81407733E+003 1.76258228E+004 -rism_totalChargeCorrected -9.88250888E-001 -7.47081195E+003 7.46982370E+003 -rism_excessParticlesCorrected -2.89671972E+000 -8.12531979E+000 -rism_excessChargeCorrected -9.88250888E-001 2.45525964E+000 -3.44351053E+000 rism_KirkwoodBuff -8.69115460E+001 -1.21893758E+002 rism_DCFintegral 4.65307452E+006 -2.32731821E+006 rism_-TS 2.07244584E+001 1.27246892E+001 7.99976912E+000 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS -5.14005270E+001 rism_excessChemicalPotentialUC -5.02086526E+001 rism_solventPotentialEnergy -5.54815587E+001 -4.58011209E+004 4.57456393E+004 rism_partialMolarVolume 1.02926744E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.81407733E+003 1.76258228E+004 -rism_totalCharge -9.88250888E-001 -7.47081195E+003 7.46982370E+003 +rism_totalParticlesBox 8.81407733E+003 1.76258228E+004 +rism_totalChargeBox -9.88250888E-001 -7.47081195E+003 7.46982370E+003 +rism_excessParticlesBox -2.89671972E+000 -8.12531979E+000 +rism_excessChargeBox -9.88250888E-001 2.45525964E+000 -3.44351053E+000 rism_excessParticles -2.89671972E+000 -8.12531979E+000 rism_excessCharge -9.88250888E-001 2.45525964E+000 -3.44351053E+000 -rism_totalParticlesCorrected 8.81407733E+003 1.76258228E+004 -rism_totalChargeCorrected -9.88250888E-001 -7.47081195E+003 7.46982370E+003 -rism_excessParticlesCorrected -2.89671972E+000 -8.12531979E+000 -rism_excessChargeCorrected -9.88250888E-001 2.45525964E+000 -3.44351053E+000 rism_KirkwoodBuff -8.69115460E+001 -1.21893758E+002 rism_DCFintegral 4.65307452E+006 -2.32731821E+006 rism_-TS 2.07244584E+001 1.27246892E+001 7.99976912E+000 @@ -293,4 +287,4 @@ rism_DCFintegral_dT -1.56184649E+004 7.80 | Job began at 13:59:43.145 on 07/23/2015 | Setup done at 13:59:43.278 on 07/23/2015 | Run done at 14:11:28.614 on 07/23/2015 -| wallclock() was called 4338 times +| wallclock() was called 4338 times \ No newline at end of file diff --git test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-pse3.out.save test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-pse3.out.save index fd3b62d..88bac82 100644 --- test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-pse3.out.save +++ test/rism3d/dev/corrections/imidazoleH+/imidazoleH+-pse3.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS -5.05818166E+001 rism_excessChemicalPotentialUC -5.03304928E+001 rism_solventPotentialEnergy -5.61243051E+001 -4.58006221E+004 4.57444978E+004 rism_partialMolarVolume 1.09068738E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.81401744E+003 1.76257030E+004 -rism_totalCharge -9.88250785E-001 -7.47076118E+003 7.46977293E+003 +rism_totalParticlesBox 8.81401744E+003 1.76257030E+004 +rism_totalChargeBox -9.88250785E-001 -7.47076118E+003 7.46977293E+003 +rism_excessParticlesBox -2.95661408E+000 -8.24510825E+000 +rism_excessChargeBox -9.88250785E-001 2.50602609E+000 -3.49427688E+000 rism_excessParticles -2.95661408E+000 -8.24510825E+000 rism_excessCharge -9.88250785E-001 2.50602609E+000 -3.49427688E+000 -rism_totalParticlesCorrected 8.81401744E+003 1.76257030E+004 -rism_totalChargeCorrected -9.88250785E-001 -7.47076118E+003 7.46977293E+003 -rism_excessParticlesCorrected -2.95661408E+000 -8.24510825E+000 -rism_excessChargeCorrected -9.88250785E-001 2.50602609E+000 -3.49427688E+000 rism_KirkwoodBuff -8.87085824E+001 -1.23690790E+002 rism_DCFintegral 4.65341403E+006 -2.32731853E+006 rism_-TS 2.02003296E+001 9.58139109E+000 1.06189385E+001 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS -5.05818166E+001 rism_excessChemicalPotentialUC -5.03304928E+001 rism_solventPotentialEnergy -5.61243051E+001 -4.58006221E+004 4.57444978E+004 rism_partialMolarVolume 1.09068738E+002 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.81401744E+003 1.76257030E+004 -rism_totalCharge -9.88250785E-001 -7.47076118E+003 7.46977293E+003 +rism_totalParticlesBox 8.81401744E+003 1.76257030E+004 +rism_totalChargeBox -9.88250785E-001 -7.47076118E+003 7.46977293E+003 +rism_excessParticlesBox -2.95661408E+000 -8.24510825E+000 +rism_excessChargeBox -9.88250785E-001 2.50602609E+000 -3.49427688E+000 rism_excessParticles -2.95661408E+000 -8.24510825E+000 rism_excessCharge -9.88250785E-001 2.50602609E+000 -3.49427688E+000 -rism_totalParticlesCorrected 8.81401744E+003 1.76257030E+004 -rism_totalChargeCorrected -9.88250785E-001 -7.47076118E+003 7.46977293E+003 -rism_excessParticlesCorrected -2.95661408E+000 -8.24510825E+000 -rism_excessChargeCorrected -9.88250785E-001 2.50602609E+000 -3.49427688E+000 rism_KirkwoodBuff -8.87085824E+001 -1.23690790E+002 rism_DCFintegral 4.65341403E+006 -2.32731853E+006 rism_-TS 2.02003296E+001 9.58139109E+000 1.06189385E+001 @@ -293,4 +287,4 @@ rism_DCFintegral_dT -1.56192560E+004 7.80 | Job began at 14:11:29.381 on 07/23/2015 | Setup done at 14:11:29.491 on 07/23/2015 | Run done at 14:22:19.963 on 07/23/2015 -| wallclock() was called 4014 times +| wallclock() was called 4014 times \ No newline at end of file diff --git test/rism3d/dev/corrections/methane/methane-hnc.out.save test/rism3d/dev/corrections/methane/methane-hnc.out.save index 15eb4d8..f0e5fce 100644 --- test/rism3d/dev/corrections/methane/methane-hnc.out.save +++ test/rism3d/dev/corrections/methane/methane-hnc.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS 1.07544061E+000 rism_excessChemicalPotentialUC 1.07391445E+000 rism_solventPotentialEnergy -1.25661077E+000 8.73417392E+001 -8.85983500E+001 rism_partialMolarVolume 6.09591546E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33200023E+003 1.66640051E+004 -rism_totalCharge 1.97452238E-003 -7.06220340E+003 7.06220538E+003 +rism_totalParticlesBox 8.33200023E+003 1.66640051E+004 +rism_totalChargeBox 1.97452238E-003 -7.06220340E+003 7.06220538E+003 +rism_excessParticlesBox -1.94514864E+000 -3.88563819E+000 +rism_excessChargeBox 1.97452238E-003 1.64870799E+000 -1.64673346E+000 rism_excessParticles -1.94514864E+000 -3.88563819E+000 rism_excessCharge 1.97452238E-003 1.64870799E+000 -1.64673346E+000 -rism_totalParticlesCorrected 8.33200023E+003 1.66640051E+004 -rism_totalChargeCorrected 1.97452238E-003 -7.06220340E+003 7.06220538E+003 -rism_excessParticlesCorrected -1.94514864E+000 -3.88563819E+000 -rism_excessChargeCorrected 1.97452238E-003 1.64870799E+000 -1.64673346E+000 rism_KirkwoodBuff -5.83611434E+001 -5.82912491E+001 rism_DCFintegral -9.99825848E+003 4.66692088E+003 rism_-TS 9.38516986E+000 8.42980225E+000 9.55367611E-001 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS 1.07544061E+000 rism_excessChemicalPotentialUC 1.07391445E+000 rism_solventPotentialEnergy -1.25661077E+000 8.73417392E+001 -8.85983500E+001 rism_partialMolarVolume 6.09591546E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33200023E+003 1.66640051E+004 -rism_totalCharge 1.97452238E-003 -7.06220340E+003 7.06220538E+003 +rism_totalParticlesBox 8.33200023E+003 1.66640051E+004 +rism_totalChargeBox 1.97452238E-003 -7.06220340E+003 7.06220538E+003 +rism_excessParticlesBox -1.94514864E+000 -3.88563819E+000 +rism_excessChargeBox 1.97452238E-003 1.64870799E+000 -1.64673346E+000 rism_excessParticles -1.94514864E+000 -3.88563819E+000 rism_excessCharge 1.97452238E-003 1.64870799E+000 -1.64673346E+000 -rism_totalParticlesCorrected 8.33200023E+003 1.66640051E+004 -rism_totalChargeCorrected 1.97452238E-003 -7.06220340E+003 7.06220538E+003 -rism_excessParticlesCorrected -1.94514864E+000 -3.88563819E+000 -rism_excessChargeCorrected 1.97452238E-003 1.64870799E+000 -1.64673346E+000 rism_KirkwoodBuff -5.83611434E+001 -5.82912491E+001 rism_DCFintegral -9.99825848E+003 4.66692088E+003 rism_-TS 9.38516986E+000 8.42980225E+000 9.55367611E-001 @@ -293,4 +287,4 @@ rism_DCFintegral_dT 3.14803378E+001 -1.56 | Job began at 14:48:09.971 on 07/23/2015 | Setup done at 14:48:10.095 on 07/23/2015 | Run done at 14:52:34.975 on 07/23/2015 -| wallclock() was called 1902 times +| wallclock() was called 1902 times \ No newline at end of file diff --git test/rism3d/dev/corrections/methane/methane-kh.out.save test/rism3d/dev/corrections/methane/methane-kh.out.save index 12b2070..79c17e1 100644 --- test/rism3d/dev/corrections/methane/methane-kh.out.save +++ test/rism3d/dev/corrections/methane/methane-kh.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS 6.00941064E-001 rism_excessChemicalPotentialUC 1.18978634E+000 rism_solventPotentialEnergy -1.11337601E+000 8.74959037E+001 -8.86092797E+001 rism_partialMolarVolume 5.53834480E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33216319E+003 1.66643310E+004 -rism_totalCharge 1.97453083E-003 -7.06234153E+003 7.06234350E+003 +rism_totalParticlesBox 8.33216319E+003 1.66643310E+004 +rism_totalChargeBox 1.97453083E-003 -7.06234153E+003 7.06234350E+003 +rism_excessParticlesBox -1.78218495E+000 -3.55971080E+000 +rism_excessChargeBox 1.97453083E-003 1.51057997E+000 -1.50860544E+000 rism_excessParticles -1.78218495E+000 -3.55971080E+000 rism_excessCharge 1.97453083E-003 1.51057997E+000 -1.50860544E+000 -rism_totalParticlesCorrected 8.33216319E+003 1.66643310E+004 -rism_totalChargeCorrected 1.97453083E-003 -7.06234153E+003 7.06234350E+003 -rism_excessParticlesCorrected -1.78218495E+000 -3.55971080E+000 -rism_excessChargeCorrected 1.97453083E-003 1.51057997E+000 -1.50860544E+000 rism_KirkwoodBuff -5.34716729E+001 -5.34017782E+001 rism_DCFintegral -1.01423717E+004 4.65789729E+003 rism_-TS 9.65507769E+000 8.68232595E+000 9.72751745E-001 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS 6.00941064E-001 rism_excessChemicalPotentialUC 1.18978634E+000 rism_solventPotentialEnergy -1.11337601E+000 8.74959037E+001 -8.86092797E+001 rism_partialMolarVolume 5.53834480E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33216319E+003 1.66643310E+004 -rism_totalCharge 1.97453083E-003 -7.06234153E+003 7.06234350E+003 +rism_totalParticlesBox 8.33216319E+003 1.66643310E+004 +rism_totalChargeBox 1.97453083E-003 -7.06234153E+003 7.06234350E+003 +rism_excessParticlesBox -1.78218495E+000 -3.55971080E+000 +rism_excessChargeBox 1.97453083E-003 1.51057997E+000 -1.50860544E+000 rism_excessParticles -1.78218495E+000 -3.55971080E+000 rism_excessCharge 1.97453083E-003 1.51057997E+000 -1.50860544E+000 -rism_totalParticlesCorrected 8.33216319E+003 1.66643310E+004 -rism_totalChargeCorrected 1.97453083E-003 -7.06234153E+003 7.06234350E+003 -rism_excessParticlesCorrected -1.78218495E+000 -3.55971080E+000 -rism_excessChargeCorrected 1.97453083E-003 1.51057997E+000 -1.50860544E+000 rism_KirkwoodBuff -5.34716729E+001 -5.34017782E+001 rism_DCFintegral -1.01423717E+004 4.65789729E+003 rism_-TS 9.65507769E+000 8.68232595E+000 9.72751745E-001 @@ -293,4 +287,4 @@ rism_DCFintegral_dT 3.17769981E+001 -1.56 | Job began at 14:39:10.015 on 07/23/2015 | Setup done at 14:39:10.154 on 07/23/2015 | Run done at 14:43:07.295 on 07/23/2015 -| wallclock() was called 1686 times +| wallclock() was called 1686 times \ No newline at end of file diff --git test/rism3d/dev/corrections/methane/methane-pse3.out.save test/rism3d/dev/corrections/methane/methane-pse3.out.save index 8e7b97b..e3c70f5 100644 --- test/rism3d/dev/corrections/methane/methane-pse3.out.save +++ test/rism3d/dev/corrections/methane/methane-pse3.out.save @@ -186,15 +186,12 @@ rism_excessChemicalPotentialPCPLUS 1.06524122E+000 rism_excessChemicalPotentialUC 1.08889382E+000 rism_solventPotentialEnergy -1.25234691E+000 8.73460837E+001 -8.85984307E+001 rism_partialMolarVolume 6.08226126E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33200405E+003 1.66640128E+004 -rism_totalCharge 1.97453274E-003 -7.06220664E+003 7.06220861E+003 +rism_totalParticlesBox 8.33200405E+003 1.66640128E+004 +rism_totalChargeBox 1.97453274E-003 -7.06220664E+003 7.06220861E+003 +rism_excessParticlesBox -1.94132693E+000 -3.87799474E+000 +rism_excessChargeBox 1.97453274E-003 1.64546871E+000 -1.64349417E+000 rism_excessParticles -1.94132693E+000 -3.87799474E+000 rism_excessCharge 1.97453274E-003 1.64546871E+000 -1.64349417E+000 -rism_totalParticlesCorrected 8.33200405E+003 1.66640128E+004 -rism_totalChargeCorrected 1.97453274E-003 -7.06220664E+003 7.06220861E+003 -rism_excessParticlesCorrected -1.94132693E+000 -3.87799474E+000 -rism_excessChargeCorrected 1.97453274E-003 1.64546871E+000 -1.64349417E+000 rism_KirkwoodBuff -5.82464790E+001 -5.81765842E+001 rism_DCFintegral -1.00023700E+004 4.66680713E+003 rism_-TS 9.38454737E+000 8.42871465E+000 9.55832715E-001 @@ -234,15 +231,12 @@ rism_excessChemicalPotentialPCPLUS 1.06524122E+000 rism_excessChemicalPotentialUC 1.08889382E+000 rism_solventPotentialEnergy -1.25234691E+000 8.73460837E+001 -8.85984307E+001 rism_partialMolarVolume 6.08226126E+001 -rism_bulkCharge 0.00000000E+000 -2.82500974E-002 2.82500974E-002 -rism_totalParticles 8.33200405E+003 1.66640128E+004 -rism_totalCharge 1.97453274E-003 -7.06220664E+003 7.06220861E+003 +rism_totalParticlesBox 8.33200405E+003 1.66640128E+004 +rism_totalChargeBox 1.97453274E-003 -7.06220664E+003 7.06220861E+003 +rism_excessParticlesBox -1.94132693E+000 -3.87799474E+000 +rism_excessChargeBox 1.97453274E-003 1.64546871E+000 -1.64349417E+000 rism_excessParticles -1.94132693E+000 -3.87799474E+000 rism_excessCharge 1.97453274E-003 1.64546871E+000 -1.64349417E+000 -rism_totalParticlesCorrected 8.33200405E+003 1.66640128E+004 -rism_totalChargeCorrected 1.97453274E-003 -7.06220664E+003 7.06220861E+003 -rism_excessParticlesCorrected -1.94132693E+000 -3.87799474E+000 -rism_excessChargeCorrected 1.97453274E-003 1.64546871E+000 -1.64349417E+000 rism_KirkwoodBuff -5.82464790E+001 -5.81765842E+001 rism_DCFintegral -1.00023700E+004 4.66680713E+003 rism_-TS 9.38454737E+000 8.42871465E+000 9.55832715E-001 @@ -293,4 +287,4 @@ rism_DCFintegral_dT 3.14916428E+001 -1.56 | Job began at 14:43:08.003 on 07/23/2015 | Setup done at 14:43:08.148 on 07/23/2015 | Run done at 14:48:09.186 on 07/23/2015 -| wallclock() was called 2022 times +| wallclock() was called 2022 times \ No newline at end of file diff --git test/rism3d/phosphate/ph1-nacl.out.save test/rism3d/phosphate/ph1-nacl.out.save index 8b974ce..7464e9d 100644 --- test/rism3d/phosphate/ph1-nacl.out.save +++ test/rism3d/phosphate/ph1-nacl.out.save @@ -1,12 +1,12 @@ ------------------------------------------------------- - Amber 14 SANDER 2014 + Amber 16 SANDER 2016 ------------------------------------------------------- -| Run on 01/04/2016 at 09:37:16 +| Run on 05/18/2016 at 09:09:51 | Executable path: ../../../bin/sander -| Working directory: /home/swails/build_amber/amber/test/rism3d/phosphate +| Working directory: /Users/case/amber16/test/rism3d/phosphate | Hostname: Unknown [-O]verwriting output @@ -46,9 +46,9 @@ File Assignments: &rism buffer = 12d0 npropagate=0 - gfCorrection = 1 - pcplusCorrection = 1 - uccoeff=-0.149818,-3.2114559,-0.00053163,0.0103954 + gfCorrection = 1 + pcplusCorrection = 1 + uccoeff=-0.149818,-3.2114559,-0.00053163,0.0103954 / |non-periodic 3D-RISM Forcing igb=6 @@ -126,7 +126,7 @@ WARNING> Unable to calculate energy/entropy decomposition WARNING> UC assumes pure water 3D-RISM: closure = KH - uccoeff = -1.49818E-01 -3.21146E+00 -5.31630E-04 1.03954E-02 + uccoeff = -1.49818E-01 -3.21146E+00 -5.31630E-04 1.03954E-02 solvcut = 12.00000, buffer = 12.00000 grd_spc = 0.50000 0.50000 0.50000 ng3 = -1 -1 -1 @@ -139,10 +139,13 @@ WARNING> UC assumes pure water apply_rism= 1, asympcorr= T rismnrespa= 1, fcestrid= 0, fcecut =9999.00000 fcenbasis = 20, fcenbase= 20, fcecrd = 0 - polarDecomp = 0, entropicDecomp = 0 +| fceweigh = 0, fcetrans = 0 , fcesort = 0 +| fceifreq = 1, fceenormsw= 0.00D+00, fcentfrcor= 0 +| fcewrite = 0 , fceread = 0 + polarDecomp = 0, entropicDecomp = 0 gfCorrection = 1, pcplusCorrection = 1 - periodic = - write_ther= 1, volfmt = dx + periodic = + write_ther= 1, volfmt = dx saveprogre= 0, ntwrism = -1, verbose = 0 progress = 1 biasPotent= 0.00000 @@ -174,24 +177,21 @@ po4 EELEC = 0.0000 ERISM = -227.6267 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ -solutePotentialEnergy -3.08558116E+002 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.47473220E+001 1.27917743E-002 0.00000000E+000 0.00000000E+000 -9.56915302E+001 0.00000000E+000 -2.27626700E+002 -rism_excessChemicalPotential -2.27626700E+002 3.13108617E+004 -3.14891834E+004 -9.66237242E+001 4.73187217E+001 -rism_excessChemicalPotentialGF -2.33915570E+002 3.13075430E+004 -3.14920853E+004 -9.67880748E+001 4.74148373E+001 +solutePotentialEnergy -3.08558116E+002 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.47473220E+001 1.27917743E-002 0.00000000E+000 0.00000000E+000 -9.56915302E+001 0.00000000E+000 -2.27626700E+002 +rism_excessChemicalPotential -2.27626700E+002 3.13108617E+004 -3.14891834E+004 -9.66237242E+001 4.73187217E+001 +rism_excessChemicalPotentialGF -2.33915570E+002 3.13075430E+004 -3.14920853E+004 -9.67880748E+001 4.74148373E+001 rism_excessChemicalPotentialPCPLUS -2.41540937E+002 -rism_excessChemicalPotentialUC -2.43583530E+002 -rism_solventPotentialEnergy -2.32891672E+002 1.54558533E+004 -1.56524037E+004 -5.60386398E+001 1.96973661E+001 -rism_partialMolarVolume 8.50723823E+001 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 6.53276353E+002 1.30655297E+003 1.75701381E+000 7.70899288E-001 -rism_totalCharge 9.86225783E-001 -5.44832479E+002 5.44832590E+002 1.75701381E+000 -7.70899288E-001 -rism_excessParticles -2.16768635E+000 -4.33510590E+000 5.71676647E-001 -4.14437879E-001 -rism_excessCharge 9.86225783E-001 1.80785042E+000 -1.80773916E+000 5.71676647E-001 4.14437879E-001 -rism_totalParticlesCorrected 6.53276353E+002 1.30655297E+003 1.75701381E+000 7.70899288E-001 -rism_totalChargeCorrected 9.86225783E-001 -5.44832479E+002 5.44832590E+002 1.75701381E+000 -7.70899288E-001 -rism_excessParticlesCorrected -2.16768635E+000 -4.33510590E+000 1.07862213E+000 -9.21383359E-001 -rism_excessChargeCorrected 2.00011674E+000 1.80785042E+000 -1.80773916E+000 5.71676647E-001 4.14437879E-001 -rism_KirkwoodBuff -6.50956724E+001 -6.50916663E+001 1.79109539E+004 -1.52999410E+004 -rism_DCFintegral -1.54548060E+006 7.72120132E+005 1.84572570E+006 -1.84634407E+006 +rism_excessChemicalPotentialUC -2.43583530E+002 +rism_solventPotentialEnergy -2.32891672E+002 1.54558533E+004 -1.56524037E+004 -5.60386398E+001 1.96973661E+001 +rism_partialMolarVolume 8.50723823E+001 +rism_totalParticlesBox 6.53276353E+002 1.30655297E+003 1.75701381E+000 7.70899288E-001 +rism_totalChargeBox 9.86225783E-001 -5.44832479E+002 5.44832590E+002 1.75701381E+000 -7.70899288E-001 +rism_excessParticlesBox -2.16768635E+000 -4.33510590E+000 5.71676647E-001 -4.14437879E-001 +rism_excessChargeBox 9.86225783E-001 1.80785042E+000 -1.80773916E+000 5.71676647E-001 4.14437879E-001 +rism_excessParticles -2.16768635E+000 -4.33510590E+000 1.07862213E+000 -9.21383359E-001 +rism_excessCharge 2.00011674E+000 1.80785042E+000 -1.80773916E+000 1.07862213E+000 9.21383359E-001 +rism_KirkwoodBuff -6.50956724E+001 -6.50916663E+001 1.79109539E+004 -1.52999410E+004 +rism_DCFintegral -1.54548060E+006 7.72120132E+005 1.84572570E+006 -1.84634407E+006 NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 703.29 PRESS = 0.0 Etot = -303.6666 EKtot = 4.8915 EPtot = -308.5581 @@ -200,24 +200,21 @@ rism_DCFintegral -1.54548060E+006 7.72 EELEC = 0.0000 ERISM = -227.6267 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ -solutePotentialEnergy -3.08558116E+002 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.47473220E+001 1.27917743E-002 0.00000000E+000 0.00000000E+000 -9.56915302E+001 0.00000000E+000 -2.27626700E+002 -rism_excessChemicalPotential -2.27626700E+002 3.13108617E+004 -3.14891834E+004 -9.66237242E+001 4.73187217E+001 -rism_excessChemicalPotentialGF -2.33915570E+002 3.13075430E+004 -3.14920853E+004 -9.67880748E+001 4.74148373E+001 +solutePotentialEnergy -3.08558116E+002 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.47473220E+001 1.27917743E-002 0.00000000E+000 0.00000000E+000 -9.56915302E+001 0.00000000E+000 -2.27626700E+002 +rism_excessChemicalPotential -2.27626700E+002 3.13108617E+004 -3.14891834E+004 -9.66237242E+001 4.73187217E+001 +rism_excessChemicalPotentialGF -2.33915570E+002 3.13075430E+004 -3.14920853E+004 -9.67880748E+001 4.74148373E+001 rism_excessChemicalPotentialPCPLUS -2.41540937E+002 -rism_excessChemicalPotentialUC -2.43583530E+002 -rism_solventPotentialEnergy -2.32891672E+002 1.54558533E+004 -1.56524037E+004 -5.60386398E+001 1.96973661E+001 -rism_partialMolarVolume 8.50723823E+001 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 6.53276353E+002 1.30655297E+003 1.75701381E+000 7.70899288E-001 -rism_totalCharge 9.86225783E-001 -5.44832479E+002 5.44832590E+002 1.75701381E+000 -7.70899288E-001 -rism_excessParticles -2.16768635E+000 -4.33510590E+000 5.71676647E-001 -4.14437879E-001 -rism_excessCharge 9.86225783E-001 1.80785042E+000 -1.80773916E+000 5.71676647E-001 4.14437879E-001 -rism_totalParticlesCorrected 6.53276353E+002 1.30655297E+003 1.75701381E+000 7.70899288E-001 -rism_totalChargeCorrected 9.86225783E-001 -5.44832479E+002 5.44832590E+002 1.75701381E+000 -7.70899288E-001 -rism_excessParticlesCorrected -2.16768635E+000 -4.33510590E+000 1.07862213E+000 -9.21383359E-001 -rism_excessChargeCorrected 2.00011674E+000 1.80785042E+000 -1.80773916E+000 5.71676647E-001 4.14437879E-001 -rism_KirkwoodBuff -6.50956724E+001 -6.50916663E+001 1.79109539E+004 -1.52999410E+004 -rism_DCFintegral -1.54548060E+006 7.72120132E+005 1.84572570E+006 -1.84634407E+006 +rism_excessChemicalPotentialUC -2.43583530E+002 +rism_solventPotentialEnergy -2.32891672E+002 1.54558533E+004 -1.56524037E+004 -5.60386398E+001 1.96973661E+001 +rism_partialMolarVolume 8.50723823E+001 +rism_totalParticlesBox 6.53276353E+002 1.30655297E+003 1.75701381E+000 7.70899288E-001 +rism_totalChargeBox 9.86225783E-001 -5.44832479E+002 5.44832590E+002 1.75701381E+000 -7.70899288E-001 +rism_excessParticlesBox -2.16768635E+000 -4.33510590E+000 5.71676647E-001 -4.14437879E-001 +rism_excessChargeBox 9.86225783E-001 1.80785042E+000 -1.80773916E+000 5.71676647E-001 4.14437879E-001 +rism_excessParticles -2.16768635E+000 -4.33510590E+000 1.07862213E+000 -9.21383359E-001 +rism_excessCharge 2.00011674E+000 1.80785042E+000 -1.80773916E+000 1.07862213E+000 9.21383359E-001 +rism_KirkwoodBuff -6.50956724E+001 -6.50916663E+001 1.79109539E+004 -1.52999410E+004 +rism_DCFintegral -1.54548060E+006 7.72120132E+005 1.84572570E+006 -1.84634407E+006 NSTEP = 2 TIME(PS) = 0.002 TEMP(K) = 756.72 PRESS = 0.0 Etot = -305.5836 EKtot = 5.2631 EPtot = -310.8467 @@ -226,24 +223,21 @@ rism_DCFintegral -1.54548060E+006 7.72 EELEC = 0.0000 ERISM = -228.6323 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ -solutePotentialEnergy -3.10846726E+002 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.39208914E+001 1.27541744E-002 0.00000000E+000 0.00000000E+000 -9.61480672E+001 0.00000000E+000 -2.28632305E+002 -rism_excessChemicalPotential -2.28632305E+002 3.13159454E+004 -3.14952447E+004 -9.66567036E+001 4.73237005E+001 -rism_excessChemicalPotentialGF -2.34887140E+002 3.13126448E+004 -3.14981308E+004 -9.68213418E+001 4.74201508E+001 +solutePotentialEnergy -3.10846726E+002 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.39208914E+001 1.27541744E-002 0.00000000E+000 0.00000000E+000 -9.61480672E+001 0.00000000E+000 -2.28632305E+002 +rism_excessChemicalPotential -2.28632305E+002 3.13159454E+004 -3.14952447E+004 -9.66567036E+001 4.73237005E+001 +rism_excessChemicalPotentialGF -2.34887140E+002 3.13126448E+004 -3.14981308E+004 -9.68213418E+001 4.74201508E+001 rism_excessChemicalPotentialPCPLUS -2.42325136E+002 -rism_excessChemicalPotentialUC -2.44386328E+002 -rism_solventPotentialEnergy -2.33771273E+002 1.54597402E+004 -1.56571402E+004 -5.60702480E+001 1.96989783E+001 -rism_partialMolarVolume 8.37186952E+001 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 6.53320490E+002 1.30664357E+003 1.75722174E+000 7.70938825E-001 -rism_totalCharge 9.87361227E-001 -5.44869289E+002 5.44870367E+002 1.75722174E+000 -7.70938825E-001 -rism_excessParticles -2.12354925E+000 -4.24451263E+000 5.71884575E-001 -4.14398342E-001 -rism_excessCharge 9.87361227E-001 1.77104007E+000 -1.76996176E+000 5.71884575E-001 4.14398342E-001 -rism_totalParticlesCorrected 6.53320490E+002 1.30664357E+003 1.75722174E+000 7.70938825E-001 -rism_totalChargeCorrected 9.87361227E-001 -5.44869289E+002 5.44870367E+002 1.75722174E+000 -7.70938825E-001 -rism_excessParticlesCorrected -2.12354925E+000 -4.24451263E+000 1.07874746E+000 -9.21261224E-001 -rism_excessChargeCorrected 2.00108699E+000 1.77104007E+000 -1.76996176E+000 5.71884575E-001 4.14398342E-001 -rism_KirkwoodBuff -6.37702341E+001 -6.37314072E+001 1.79130350E+004 -1.52979129E+004 -rism_DCFintegral -1.54559101E+006 7.72185407E+005 1.84589170E+006 -1.84646188E+006 +rism_excessChemicalPotentialUC -2.44386328E+002 +rism_solventPotentialEnergy -2.33771273E+002 1.54597402E+004 -1.56571402E+004 -5.60702480E+001 1.96989783E+001 +rism_partialMolarVolume 8.37186952E+001 +rism_totalParticlesBox 6.53320490E+002 1.30664357E+003 1.75722174E+000 7.70938825E-001 +rism_totalChargeBox 9.87361227E-001 -5.44869289E+002 5.44870367E+002 1.75722174E+000 -7.70938825E-001 +rism_excessParticlesBox -2.12354925E+000 -4.24451263E+000 5.71884575E-001 -4.14398342E-001 +rism_excessChargeBox 9.87361227E-001 1.77104007E+000 -1.76996176E+000 5.71884575E-001 4.14398342E-001 +rism_excessParticles -2.12354925E+000 -4.24451263E+000 1.07874746E+000 -9.21261224E-001 +rism_excessCharge 2.00108699E+000 1.77104007E+000 -1.76996176E+000 1.07874746E+000 9.21261224E-001 +rism_KirkwoodBuff -6.37702341E+001 -6.37314072E+001 1.79130350E+004 -1.52979129E+004 +rism_DCFintegral -1.54559101E+006 7.72185407E+005 1.84589170E+006 -1.84646188E+006 A V E R A G E S O V E R 2 S T E P S @@ -272,31 +266,31 @@ rism_DCFintegral -1.54559101E+006 7.72 5. TIMINGS -------------------------------------------------------------------------------- -| LJ Grid time 0.06 ( 0.24% of 3D-RI) -| Ewald Grid time 0.03 ( 0.14% of 3D-RI) -| Asymptotics time 0.86 ( 3.56% of 3D-RI) -| FFT time 7.08 (31.54% of R1RIS) -| LAPACK time 0.00 ( 0.06% of MDIIS) -| DATA time 1.77 (34.86% of MDIIS) -| Other 3.31 (65.08% of MDIIS) -| MDIIS time 5.08 (22.66% of R1RIS) -| Other 10.28 (45.81% of R1RIS) -| R1RISM time 22.44 (100.0% of RXRIS) +| LJ Grid time 0.04 ( 0.30% of 3D-RI) +| Ewald Grid time 0.03 ( 0.19% of 3D-RI) +| Asymptotics time 0.36 ( 2.54% of 3D-RI) +| FFT time 5.51 (42.33% of R1RIS) +| LAPACK time 0.00 ( 0.15% of MDIIS) +| DATA time 0.49 (38.85% of MDIIS) +| Other 0.77 (61.00% of MDIIS) +| MDIIS time 1.26 ( 9.71% of R1RIS) +| Other 6.24 (47.95% of R1RIS) +| R1RISM time 13.00 (100.0% of RXRIS) | Other 0.01 ( 0.05% of RXRIS) -| RXRISM time 22.45 (92.78% of 3D-RI) -| EXCESSCHEMICALPOTENT 0.02 ( 0.09% of 3D-RI) -| FF time 0.30 ( 1.24% of 3D-RI) -| Resize Solvent Box t 0.46 ( 1.91% of 3D-RI) +| RXRISM time 13.01 (92.87% of 3D-RI) +| EXCESSCHEMICALPOTENT 0.06 ( 0.46% of 3D-RI) +| FF time 0.17 ( 1.20% of 3D-RI) +| Resize Solvent Box t 0.33 ( 2.39% of 3D-RI) | Solution Propagation 0.00 ( 0.02% of 3D-RI) | Other 0.00 ( 0.02% of 3D-RI) -| 3D-RISM time 24.19 (100.0% of Nonbo) -| Nonbond force 24.19 (100.0% of Force) -| Force time 24.19 (99.35% of Runmd) -| Verlet update time 0.10 ( 0.43% of Runmd) -| Other 0.05 ( 0.22% of Runmd) -| Runmd Time 24.35 (99.17% of Total) -| Other 0.20 ( 0.83% of Total) -| Total time 24.56 (100.0% of ALL ) +| 3D-RISM time 14.01 (100.0% of Nonbo) +| Nonbond force 14.01 (100.0% of Force) +| Force time 14.01 (98.40% of Runmd) +| Verlet update time 0.15 ( 1.08% of Runmd) +| Other 0.07 ( 0.52% of Runmd) +| Runmd Time 14.24 (98.44% of Total) +| Other 0.22 ( 1.55% of Total) +| Total time 14.46 (100.0% of ALL ) | Number of list builds : 0 @@ -306,11 +300,11 @@ rism_DCFintegral -1.54559101E+006 7.72 | Final Performance Info: | ----------------------------------------------------- | Average timings for all steps: -| Elapsed(s) = 24.35 Per Step(ms) = 12175.50 -| ns/day = 0.01 seconds/ns = ********** +| Elapsed(s) = 14.24 Per Step(ms) = 7118.87 +| ns/day = 0.01 seconds/ns = 7118873.48 | ----------------------------------------------------- -| Job began at 09:37:16.401 on 01/04/2016 -| Setup done at 09:37:16.605 on 01/04/2016 -| Run done at 09:37:40.956 on 01/04/2016 -| wallclock() was called 3195 times +| Job began at 09:09:51.739 on 05/18/2016 +| Setup done at 09:09:51.965 on 05/18/2016 +| Run done at 09:10:06.203 on 05/18/2016 +| wallclock() was called 3195 times \ No newline at end of file diff --git test/rism3d/phosphate/ph1-nacl.pse1.out.save test/rism3d/phosphate/ph1-nacl.pse1.out.save index 1582f9d..f0a17d6 100644 --- test/rism3d/phosphate/ph1-nacl.pse1.out.save +++ test/rism3d/phosphate/ph1-nacl.pse1.out.save @@ -1,12 +1,12 @@ ------------------------------------------------------- - Amber 14 SANDER 2014 + Amber 16 SANDER 2016 ------------------------------------------------------- -| Run on 01/04/2016 at 09:37:41 +| Run on 05/18/2016 at 09:10:06 | Executable path: ../../../bin/sander -| Working directory: /home/swails/build_amber/amber/test/rism3d/phosphate +| Working directory: /Users/case/amber16/test/rism3d/phosphate | Hostname: Unknown [-O]verwriting output @@ -48,9 +48,9 @@ File Assignments: npropagate=0 closure="psen" closureOrder=1 - gfCorrection = 1 - pcplusCorrection = 1 - uccoeff=-0.149818,-3.2114559,-0.00053163,0.0103954 + gfCorrection = 1 + pcplusCorrection = 1 + uccoeff=-0.149818,-3.2114559,-0.00053163,0.0103954 / |non-periodic 3D-RISM Forcing igb=6 @@ -128,7 +128,7 @@ WARNING> Unable to calculate energy/entropy decomposition WARNING> UC assumes pure water 3D-RISM: closure = PSE1 - uccoeff = -1.49818E-01 -3.21146E+00 -5.31630E-04 1.03954E-02 + uccoeff = -1.49818E-01 -3.21146E+00 -5.31630E-04 1.03954E-02 solvcut = 12.00000, buffer = 12.00000 grd_spc = 0.50000 0.50000 0.50000 ng3 = -1 -1 -1 @@ -141,10 +141,13 @@ WARNING> UC assumes pure water apply_rism= 1, asympcorr= T rismnrespa= 1, fcestrid= 0, fcecut =9999.00000 fcenbasis = 20, fcenbase= 20, fcecrd = 0 - polarDecomp = 0, entropicDecomp = 0 +| fceweigh = 0, fcetrans = 0 , fcesort = 0 +| fceifreq = 1, fceenormsw= 0.00D+00, fcentfrcor= 0 +| fcewrite = 0 , fceread = 0 + polarDecomp = 0, entropicDecomp = 0 gfCorrection = 1, pcplusCorrection = 1 - periodic = - write_ther= 1, volfmt = dx + periodic = + write_ther= 1, volfmt = dx saveprogre= 0, ntwrism = -1, verbose = 0 progress = 1 biasPotent= 0.00000 @@ -176,59 +179,56 @@ po4 EELEC = 0.0000 ERISM = -227.6267 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ -solutePotentialEnergy -3.08558116E+002 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.47473220E+001 1.27917743E-002 0.00000000E+000 0.00000000E+000 -9.56915302E+001 0.00000000E+000 -2.27626700E+002 -rism_excessChemicalPotential -2.27626700E+002 3.13108617E+004 -3.14891834E+004 -9.67850850E+001 4.74800825E+001 -rism_excessChemicalPotentialGF -2.33915570E+002 3.13075430E+004 -3.14920853E+004 -9.67880748E+001 4.74148373E+001 +solutePotentialEnergy -3.08558116E+002 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.47473220E+001 1.27917743E-002 0.00000000E+000 0.00000000E+000 -9.56915302E+001 0.00000000E+000 -2.27626700E+002 +rism_excessChemicalPotential -2.27626700E+002 3.13108617E+004 -3.14891834E+004 -9.67850850E+001 4.74800825E+001 +rism_excessChemicalPotentialGF -2.33915570E+002 3.13075430E+004 -3.14920853E+004 -9.67880748E+001 4.74148373E+001 rism_excessChemicalPotentialPCPLUS -2.41540937E+002 -rism_excessChemicalPotentialUC -2.43583530E+002 -rism_solventPotentialEnergy -2.32891672E+002 1.54558533E+004 -1.56524037E+004 -5.60386398E+001 1.96973661E+001 -rism_partialMolarVolume 8.50723823E+001 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 6.53276353E+002 1.30655297E+003 1.75701381E+000 7.70899288E-001 -rism_totalCharge 9.86225783E-001 -5.44832479E+002 5.44832590E+002 1.75701381E+000 -7.70899288E-001 -rism_excessParticles -2.16768635E+000 -4.33510590E+000 5.71676647E-001 -4.14437879E-001 -rism_excessCharge 9.86225783E-001 1.80785042E+000 -1.80773916E+000 5.71676647E-001 4.14437879E-001 -rism_totalParticlesCorrected 6.53276353E+002 1.30655297E+003 1.75701381E+000 7.70899288E-001 -rism_totalChargeCorrected 9.86225783E-001 -5.44832479E+002 5.44832590E+002 1.75701381E+000 -7.70899288E-001 -rism_excessParticlesCorrected -2.16768635E+000 -4.33510590E+000 1.07862213E+000 -9.21383359E-001 -rism_excessChargeCorrected 2.00011674E+000 1.80785042E+000 -1.80773916E+000 5.71676647E-001 4.14437879E-001 -rism_KirkwoodBuff -6.50956724E+001 -6.50916663E+001 1.79109539E+004 -1.52999410E+004 -rism_DCFintegral -1.54548060E+006 7.72120132E+005 1.84572570E+006 -1.84634407E+006 +rism_excessChemicalPotentialUC -2.43583530E+002 +rism_solventPotentialEnergy -2.32891672E+002 1.54558533E+004 -1.56524037E+004 -5.60386398E+001 1.96973661E+001 +rism_partialMolarVolume 8.50723823E+001 +rism_totalParticlesBox 6.53276353E+002 1.30655297E+003 1.75701381E+000 7.70899288E-001 +rism_totalChargeBox 9.86225783E-001 -5.44832479E+002 5.44832590E+002 1.75701381E+000 -7.70899288E-001 +rism_excessParticlesBox -2.16768635E+000 -4.33510590E+000 5.71676647E-001 -4.14437879E-001 +rism_excessChargeBox 9.86225783E-001 1.80785042E+000 -1.80773916E+000 5.71676647E-001 4.14437879E-001 +rism_excessParticles -2.16768635E+000 -4.33510590E+000 1.07862213E+000 -9.21383359E-001 +rism_excessCharge 2.00011674E+000 1.80785042E+000 -1.80773916E+000 1.07862213E+000 9.21383359E-001 +rism_KirkwoodBuff -6.50956724E+001 -6.50916663E+001 1.79109539E+004 -1.52999410E+004 +rism_DCFintegral -1.54548060E+006 7.72120132E+005 1.84572570E+006 -1.84634407E+006 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- -| LJ Grid time 0.02 ( 0.23% of 3D-RI) -| Ewald Grid time 0.01 ( 0.13% of 3D-RI) -| Asymptotics time 0.28 ( 3.38% of 3D-RI) -| FFT time 2.24 (30.03% of R1RIS) -| LAPACK time 0.00 ( 0.09% of MDIIS) -| DATA time 0.56 (35.05% of MDIIS) -| Other 1.03 (64.86% of MDIIS) -| MDIIS time 1.60 (21.41% of R1RIS) -| Other 3.62 (48.55% of R1RIS) -| R1RISM time 7.45 (100.0% of RXRIS) +| LJ Grid time 0.01 ( 0.27% of 3D-RI) +| Ewald Grid time 0.01 ( 0.17% of 3D-RI) +| Asymptotics time 0.12 ( 2.32% of 3D-RI) +| FFT time 1.79 (38.68% of R1RIS) +| LAPACK time 0.00 ( 0.14% of MDIIS) +| DATA time 0.18 (38.88% of MDIIS) +| Other 0.28 (60.98% of MDIIS) +| MDIIS time 0.46 ( 9.92% of R1RIS) +| Other 2.38 (51.41% of R1RIS) +| R1RISM time 4.63 (100.0% of RXRIS) | Other 0.00 ( 0.07% of RXRIS) -| RXRISM time 7.45 (89.24% of 3D-RI) -| EXCESSCHEMICALPOTENT 0.02 ( 0.19% of 3D-RI) -| FF time 0.10 ( 1.20% of 3D-RI) -| Resize Solvent Box t 0.46 ( 5.57% of 3D-RI) -| Solution Propagation 0.00 ( 0.03% of 3D-RI) -| Other 0.00 ( 0.03% of 3D-RI) -| 3D-RISM time 8.35 (100.0% of Nonbo) -| Nonbond force 8.35 (100.0% of Force) -| Force time 8.35 (99.03% of Runmd) -| Other 0.08 ( 0.97% of Runmd) -| Runmd Time 8.44 (97.72% of Total) -| Other 0.20 ( 2.27% of Total) -| Total time 8.63 (100.0% of ALL ) +| RXRISM time 4.63 (89.03% of 3D-RI) +| EXCESSCHEMICALPOTENT 0.03 ( 0.54% of 3D-RI) +| FF time 0.06 ( 1.08% of 3D-RI) +| Resize Solvent Box t 0.33 ( 6.42% of 3D-RI) +| Solution Propagation 0.01 ( 0.12% of 3D-RI) +| Other 0.00 ( 0.05% of 3D-RI) +| 3D-RISM time 5.20 (100.0% of Nonbo) +| Nonbond force 5.20 (100.0% of Force) +| Force time 5.20 (98.20% of Runmd) +| Other 0.10 ( 1.80% of Runmd) +| Runmd Time 5.30 (96.18% of Total) +| Other 0.21 ( 3.81% of Total) +| Total time 5.51 (100.0% of ALL ) | Number of list builds : 0 | Highest rstack allocated: 0 | Highest istack allocated: 0 -| Job began at 09:37:41.082 on 01/04/2016 -| Setup done at 09:37:41.278 on 01/04/2016 -| Run done at 09:37:49.714 on 01/04/2016 -| wallclock() was called 1017 times +| Job began at 09:10:06.394 on 05/18/2016 +| Setup done at 09:10:06.606 on 05/18/2016 +| Run done at 09:10:11.904 on 05/18/2016 +| wallclock() was called 1017 times \ No newline at end of file diff --git test/rism3d/phosphate/ph1-nacl.pse3.out.save test/rism3d/phosphate/ph1-nacl.pse3.out.save index c5d454f..cdff962 100644 --- test/rism3d/phosphate/ph1-nacl.pse3.out.save +++ test/rism3d/phosphate/ph1-nacl.pse3.out.save @@ -1,12 +1,12 @@ ------------------------------------------------------- - Amber 14 SANDER 2014 + Amber 16 SANDER 2016 ------------------------------------------------------- -| Run on 01/04/2016 at 09:37:49 +| Run on 05/18/2016 at 09:10:12 | Executable path: ../../../bin/sander -| Working directory: /home/swails/build_amber/amber/test/rism3d/phosphate +| Working directory: /Users/case/amber16/test/rism3d/phosphate | Hostname: Unknown [-O]verwriting output @@ -47,9 +47,9 @@ File Assignments: buffer = 12d0 npropagate=0 closure="pse3" - gfCorrection = 1 - pcplusCorrection = 1 - uccoeff=-0.1185262,-0.263367,-0.0005104617,0.0104074 + gfCorrection = 1 + pcplusCorrection = 1 + uccoeff=-0.1185262,-0.263367,-0.0005104617,0.0104074 / |non-periodic 3D-RISM Forcing igb=6 @@ -128,7 +128,7 @@ WARNING> Unable to calculate energy/entropy decomposition WARNING> UC assumes pure water 3D-RISM: closure = PSE3 - uccoeff = -1.18526E-01 -2.63367E-01 -5.10462E-04 1.04074E-02 + uccoeff = -1.18526E-01 -2.63367E-01 -5.10462E-04 1.04074E-02 solvcut = 12.00000, buffer = 12.00000 grd_spc = 0.50000 0.50000 0.50000 ng3 = -1 -1 -1 @@ -141,10 +141,13 @@ WARNING> UC assumes pure water apply_rism= 1, asympcorr= T rismnrespa= 1, fcestrid= 0, fcecut =9999.00000 fcenbasis = 20, fcenbase= 20, fcecrd = 0 - polarDecomp = 0, entropicDecomp = 0 +| fceweigh = 0, fcetrans = 0 , fcesort = 0 +| fceifreq = 1, fceenormsw= 0.00D+00, fcentfrcor= 0 +| fcewrite = 0 , fceread = 0 + polarDecomp = 0, entropicDecomp = 0 gfCorrection = 1, pcplusCorrection = 1 - periodic = - write_ther= 1, volfmt = dx + periodic = + write_ther= 1, volfmt = dx saveprogre= 0, ntwrism = -1, verbose = 0 progress = 1 biasPotent= 0.00000 @@ -176,59 +179,56 @@ po4 EELEC = 0.0000 ERISM = -230.9013 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ -solutePotentialEnergy -3.11832708E+002 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.47473220E+001 1.27917743E-002 0.00000000E+000 0.00000000E+000 -9.56915302E+001 0.00000000E+000 -2.30901291E+002 -rism_excessChemicalPotential -2.30901291E+002 3.13494714E+004 -3.15064183E+004 -1.26425212E+002 5.24707962E+001 -rism_excessChemicalPotentialGF -2.60989850E+002 3.13391585E+004 -3.15139404E+004 -1.38641064E+002 5.24331269E+001 -rism_excessChemicalPotentialPCPLUS -2.41037417E+002 -rism_excessChemicalPotentialUC -2.38510657E+002 -rism_solventPotentialEnergy -2.36788501E+002 1.54915778E+004 -1.56669930E+004 -8.60492770E+001 2.46759838E+001 -rism_partialMolarVolume 6.19728102E+001 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 6.53610415E+002 1.30722117E+003 1.94564672E+000 9.59246077E-001 -rism_totalCharge 9.86541340E-001 -5.45111086E+002 5.45111227E+002 1.94564672E+000 -9.59246077E-001 -rism_excessParticles -1.83362470E+000 -3.66691201E+000 7.60309557E-001 -2.26091090E-001 -rism_excessCharge 9.86541340E-001 1.52924300E+000 -1.52910231E+000 7.60309557E-001 2.26091090E-001 -rism_totalParticlesCorrected 6.53610415E+002 1.30722117E+003 1.94564672E+000 9.59246077E-001 -rism_totalChargeCorrected 9.86541340E-001 -5.45111086E+002 5.45111227E+002 1.94564672E+000 -9.59246077E-001 -rism_excessParticlesCorrected -1.83362470E+000 -3.66691201E+000 1.26725504E+000 -7.33036570E-001 -rism_excessChargeCorrected 2.00043230E+000 1.52924300E+000 -1.52910231E+000 7.60309557E-001 2.26091090E-001 -rism_KirkwoodBuff -5.50637932E+001 -5.50587272E+001 2.10432792E+004 -1.21723668E+004 -rism_DCFintegral -1.54554901E+006 7.72320979E+005 1.85391266E+006 -1.84791939E+006 +solutePotentialEnergy -3.11832737E+002 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.47473220E+001 1.27917743E-002 0.00000000E+000 0.00000000E+000 -9.56915302E+001 0.00000000E+000 -2.30901321E+002 +rism_excessChemicalPotential -2.30901321E+002 3.13494644E+004 -3.15064125E+004 -1.26423833E+002 5.24705983E+001 +rism_excessChemicalPotentialGF -2.60987222E+002 3.13391517E+004 -3.15139338E+004 -1.38638132E+002 5.24329283E+001 +rism_excessChemicalPotentialPCPLUS -2.41037973E+002 +rism_excessChemicalPotentialUC -2.38510471E+002 +rism_solventPotentialEnergy -2.36782980E+002 1.54915710E+004 -1.56669820E+004 -8.60477868E+001 2.46757879E+001 +rism_partialMolarVolume 6.19760278E+001 +rism_totalParticlesBox 6.53610322E+002 1.30722094E+003 1.94563923E+000 9.59239411E-001 +rism_totalChargeBox 9.86525241E-001 -5.45111008E+002 5.45111134E+002 1.94563923E+000 -9.59239411E-001 +rism_excessParticlesBox -1.83371776E+000 -3.66713476E+000 7.60302067E-001 -2.26097756E-001 +rism_excessChargeBox 9.86525241E-001 1.52932061E+000 -1.52919520E+000 7.60302067E-001 2.26097756E-001 +rism_excessParticles -1.83371776E+000 -3.66713476E+000 1.26724755E+000 -7.33043237E-001 +rism_excessCharge 2.00041620E+000 1.52932061E+000 -1.52919520E+000 1.26724755E+000 7.33043237E-001 +rism_KirkwoodBuff -5.50665877E+001 -5.50620718E+001 2.10431548E+004 -1.21724775E+004 +rism_DCFintegral -1.54554929E+006 7.72321095E+005 1.85391268E+006 -1.84791972E+006 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- -| LJ Grid time 0.02 ( 0.08% of 3D-RI) -| Ewald Grid time 0.01 ( 0.05% of 3D-RI) -| Asymptotics time 0.30 ( 1.22% of 3D-RI) -| FFT time 6.79 (28.88% of R1RIS) -| LAPACK time 0.00 ( 0.06% of MDIIS) -| DATA time 1.69 (35.04% of MDIIS) -| Other 3.12 (64.91% of MDIIS) -| MDIIS time 4.81 (20.48% of R1RIS) -| Other 11.90 (50.64% of R1RIS) -| R1RISM time 23.50 (100.0% of RXRIS) -| Other 0.01 ( 0.02% of RXRIS) -| RXRISM time 23.51 (95.59% of 3D-RI) -| EXCESSCHEMICALPOTENT 0.12 ( 0.47% of 3D-RI) -| FF time 0.13 ( 0.52% of 3D-RI) -| Resize Solvent Box t 0.50 ( 2.04% of 3D-RI) -| Solution Propagation 0.00 ( 0.01% of 3D-RI) -| Other 0.00 ( 0.01% of 3D-RI) -| 3D-RISM time 24.59 (100.0% of Nonbo) -| Nonbond force 24.59 (100.0% of Force) -| Force time 24.59 (98.25% of Runmd) -| Other 0.44 ( 1.75% of Runmd) -| Runmd Time 25.03 (99.20% of Total) -| Other 0.20 ( 0.80% of Total) -| Total time 25.23 (100.0% of ALL ) +| LJ Grid time 0.01 ( 0.10% of 3D-RI) +| Ewald Grid time 0.01 ( 0.06% of 3D-RI) +| Asymptotics time 0.11 ( 0.82% of 3D-RI) +| FFT time 4.92 (36.98% of R1RIS) +| LAPACK time 0.00 ( 0.15% of MDIIS) +| DATA time 0.43 (38.23% of MDIIS) +| Other 0.70 (61.62% of MDIIS) +| MDIIS time 1.13 ( 8.53% of R1RIS) +| Other 7.25 (54.49% of R1RIS) +| R1RISM time 13.30 (100.0% of RXRIS) +| Other 0.00 ( 0.02% of RXRIS) +| RXRISM time 13.31 (95.79% of 3D-RI) +| EXCESSCHEMICALPOTENT 0.06 ( 0.44% of 3D-RI) +| FF time 0.06 ( 0.42% of 3D-RI) +| Resize Solvent Box t 0.32 ( 2.33% of 3D-RI) +| Solution Propagation 0.00 ( 0.02% of 3D-RI) +| Other 0.00 ( 0.02% of 3D-RI) +| 3D-RISM time 13.89 (100.0% of Nonbo) +| Nonbond force 13.89 (100.0% of Force) +| Force time 13.89 (98.58% of Runmd) +| Other 0.20 ( 1.42% of Runmd) +| Runmd Time 14.09 (98.50% of Total) +| Other 0.21 ( 1.50% of Total) +| Total time 14.31 (100.0% of ALL ) | Number of list builds : 0 | Highest rstack allocated: 0 | Highest istack allocated: 0 -| Job began at 09:37:49.829 on 01/04/2016 -| Setup done at 09:37:50.032 on 01/04/2016 -| Run done at 09:38:15.061 on 01/04/2016 -| wallclock() was called 2781 times +| Job began at 09:10:12.093 on 05/18/2016 +| Setup done at 09:10:12.307 on 05/18/2016 +| Run done at 09:10:26.399 on 05/18/2016 +| wallclock() was called 2781 times \ No newline at end of file diff --git test/rism3d/phosphate/ph1.out.save test/rism3d/phosphate/ph1.out.save index 7c22a4c..7730fc0 100644 --- test/rism3d/phosphate/ph1.out.save +++ test/rism3d/phosphate/ph1.out.save @@ -172,15 +172,12 @@ rism_excessChemicalPotential -2.43628139E+002 3.12767362E+004 -3.15 rism_excessChemicalPotentialUC -2.59344372E+002 rism_solventPotentialEnergy -2.60844961E+002 1.54225216E+004 -1.56833666E+004 rism_partialMolarVolume 8.34664511E+001 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 -rism_totalParticles 6.51900229E+002 1.30853570E+003 -rism_totalCharge 1.97459750E+000 -5.43684791E+002 5.45659389E+002 +rism_totalParticlesBox 6.51900229E+002 1.30853570E+003 +rism_totalChargeBox 1.97459750E+000 -5.43684791E+002 5.45659389E+002 +rism_excessParticlesBox -3.54381025E+000 -2.35237468E+000 +rism_excessChargeBox 1.97459750E+000 2.95553775E+000 -9.80940243E-001 rism_excessParticles -3.54381025E+000 -2.35237468E+000 rism_excessCharge 1.97459750E+000 2.95553775E+000 -9.80940243E-001 -rism_totalParticlesCorrected 6.51900229E+002 1.30853570E+003 -rism_totalChargeCorrected 1.97459750E+000 -5.43684791E+002 5.45659389E+002 -rism_excessParticlesCorrected -3.54381025E+000 -2.35237468E+000 -rism_excessChargeCorrected 1.97459750E+000 2.95553775E+000 -9.80940243E-001 rism_KirkwoodBuff -1.06420705E+002 -3.53209337E+001 rism_DCFintegral -1.60763709E+006 8.03220397E+005 rism_-TS 2.85210154E+001 -2.87532935E+001 5.72743089E+001 @@ -228,4 +225,4 @@ rism_DCFintegral_dT 5.39227864E+003 -2.69 | Job began at 09:37:02.349 on 01/04/2016 | Setup done at 09:37:02.462 on 01/04/2016 | Run done at 09:37:07.897 on 01/04/2016 -| wallclock() was called 1691 times +| wallclock() was called 1691 times \ No newline at end of file diff --git test/rism3d/phosphate/ph1.pse1.out.save test/rism3d/phosphate/ph1.pse1.out.save index 6dc771f..ad465d6 100644 --- test/rism3d/phosphate/ph1.pse1.out.save +++ test/rism3d/phosphate/ph1.pse1.out.save @@ -173,15 +173,12 @@ rism_excessChemicalPotential -2.43628139E+002 3.12767362E+004 -3.15 rism_excessChemicalPotentialUC -2.59344372E+002 rism_solventPotentialEnergy -2.60844961E+002 1.54225216E+004 -1.56833666E+004 rism_partialMolarVolume 8.34664511E+001 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 -rism_totalParticles 6.51900229E+002 1.30853570E+003 -rism_totalCharge 1.97459750E+000 -5.43684791E+002 5.45659389E+002 +rism_totalParticlesBox 6.51900229E+002 1.30853570E+003 +rism_totalChargeBox 1.97459750E+000 -5.43684791E+002 5.45659389E+002 +rism_excessParticlesBox -3.54381025E+000 -2.35237468E+000 +rism_excessChargeBox 1.97459750E+000 2.95553775E+000 -9.80940243E-001 rism_excessParticles -3.54381025E+000 -2.35237468E+000 rism_excessCharge 1.97459750E+000 2.95553775E+000 -9.80940243E-001 -rism_totalParticlesCorrected 6.51900229E+002 1.30853570E+003 -rism_totalChargeCorrected 1.97459750E+000 -5.43684791E+002 5.45659389E+002 -rism_excessParticlesCorrected -3.54381025E+000 -2.35237468E+000 -rism_excessChargeCorrected 1.97459750E+000 2.95553775E+000 -9.80940243E-001 rism_KirkwoodBuff -1.06420705E+002 -3.53209337E+001 rism_DCFintegral -1.60763709E+006 8.03220397E+005 @@ -222,4 +219,4 @@ rism_DCFintegral -1.60763709E+006 8.03 | Job began at 09:37:08.008 on 01/04/2016 | Setup done at 09:37:08.114 on 01/04/2016 | Run done at 09:37:11.718 on 01/04/2016 -| wallclock() was called 957 times +| wallclock() was called 957 times \ No newline at end of file diff --git test/rism3d/phosphate/ph1.pse3.out.save test/rism3d/phosphate/ph1.pse3.out.save index 14dd201..9a90325 100644 --- test/rism3d/phosphate/ph1.pse3.out.save +++ test/rism3d/phosphate/ph1.pse3.out.save @@ -177,15 +177,12 @@ rism_excessChemicalPotentialPCPLUS -2.55696916E+002 rism_excessChemicalPotentialUC -2.53797630E+002 rism_solventPotentialEnergy -2.64035235E+002 1.54750929E+004 -1.57391282E+004 rism_partialMolarVolume 5.97403348E+001 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 -rism_totalParticles 6.52690666E+002 1.31011561E+003 -rism_totalCharge 1.97419475E+000 -5.44344016E+002 5.46318210E+002 +rism_totalParticlesBox 6.52690666E+002 1.31011561E+003 +rism_totalChargeBox 1.97419475E+000 -5.44344016E+002 5.46318210E+002 +rism_excessParticlesBox -2.75337339E+000 -7.72466805E-001 +rism_excessChargeBox 1.97419475E+000 2.29631341E+000 -3.22118658E-001 rism_excessParticles -2.75337339E+000 -7.72466805E-001 rism_excessCharge 1.97419475E+000 2.29631341E+000 -3.22118658E-001 -rism_totalParticlesCorrected 6.52690666E+002 1.31011561E+003 -rism_totalChargeCorrected 1.97419475E+000 -5.44344016E+002 5.46318210E+002 -rism_excessParticlesCorrected -2.75337339E+000 -7.72466805E-001 -rism_excessChargeCorrected 1.97419475E+000 2.29631341E+000 -3.22118658E-001 rism_KirkwoodBuff -8.26838680E+001 -1.15985982E+001 rism_DCFintegral -1.60768907E+006 8.03420684E+005 @@ -226,4 +223,4 @@ rism_DCFintegral -1.60768907E+006 8.03 | Job began at 09:37:11.829 on 01/04/2016 | Setup done at 09:37:11.942 on 01/04/2016 | Run done at 09:37:16.281 on 01/04/2016 -| wallclock() was called 1077 times +| wallclock() was called 1077 times \ No newline at end of file diff --git test/rism3d/phosphate/ph10-nacl.out.save test/rism3d/phosphate/ph10-nacl.out.save index 8c1cf77..2da2d30 100644 --- test/rism3d/phosphate/ph10-nacl.out.save +++ test/rism3d/phosphate/ph10-nacl.out.save @@ -180,15 +180,12 @@ rism_excessChemicalPotentialPCPLUS -8.03170062E-001 rism_excessChemicalPotentialUC -2.15862496E+000 rism_solventPotentialEnergy -5.61888489E+000 -4.40460100E+000 -1.20564479E+000 -9.56323475E-004 -7.68277671E-003 rism_partialMolarVolume 1.35083791E+002 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 6.02213670E-005 -6.02213670E-005 -rism_totalParticles 6.51054555E+002 1.30210992E+003 1.15917623E+000 1.15917631E+000 -rism_totalCharge 3.36325881E-004 -5.42979499E+002 5.42979835E+002 1.15917623E+000 -1.15917631E+000 +rism_totalParticlesBox 6.51054555E+002 1.30210992E+003 1.15917623E+000 1.15917631E+000 +rism_totalChargeBox 3.36325881E-004 -5.42979499E+002 5.42979835E+002 1.15917623E+000 -1.15917631E+000 +rism_excessParticlesBox -4.38948512E+000 -8.77816353E+000 -2.61609319E-002 -2.61608601E-002 +rism_excessChargeBox 3.36325882E-004 3.66083059E+000 -3.66049419E+000 -2.61609319E-002 2.61608601E-002 rism_excessParticles -4.38948512E+000 -8.77816353E+000 -2.61609319E-002 -2.61608601E-002 rism_excessCharge 3.36325882E-004 3.66083059E+000 -3.66049419E+000 -2.61609319E-002 2.61608601E-002 -rism_totalParticlesCorrected 6.51054555E+002 1.30210992E+003 1.15917623E+000 1.15917631E+000 -rism_totalChargeCorrected 3.36325881E-004 -5.42979499E+002 5.42979835E+002 1.15917623E+000 -1.15917631E+000 -rism_excessParticlesCorrected -4.38948512E+000 -8.77816353E+000 -2.61609319E-002 -2.61608601E-002 -rism_excessChargeCorrected 3.36325882E-004 3.66083059E+000 -3.66049419E+000 -2.61609319E-002 2.61608601E-002 rism_KirkwoodBuff -1.31816342E+002 -1.31804229E+002 -4.34412787E+002 -4.34411596E+002 rism_DCFintegral -2.98237143E+003 5.01399233E+002 1.77304344E+002 -5.34709432E+003 @@ -228,4 +225,4 @@ rism_DCFintegral -2.98237143E+003 5.01 | Job began at 09:38:21.873 on 01/04/2016 | Setup done at 09:38:22.081 on 01/04/2016 | Run done at 09:38:27.613 on 01/04/2016 -| wallclock() was called 729 times +| wallclock() was called 729 times \ No newline at end of file diff --git test/rism3d/phosphate/ph10.out.save test/rism3d/phosphate/ph10.out.save index 9cf7844..ae6a585 100644 --- test/rism3d/phosphate/ph10.out.save +++ test/rism3d/phosphate/ph10.out.save @@ -175,15 +175,12 @@ rism_excessChemicalPotentialPCPLUS -1.05421834E+000 rism_excessChemicalPotentialUC -3.60288129E+000 rism_solventPotentialEnergy -5.71997896E+000 -4.51502922E+000 -1.20494974E+000 rism_partialMolarVolume 1.35011892E+002 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 -rism_totalParticles 6.51016670E+002 1.30203251E+003 -rism_totalCharge -3.43957908E-004 -5.42947902E+002 5.42947559E+002 +rism_totalParticlesBox 6.51016670E+002 1.30203251E+003 +rism_totalChargeBox -3.43957908E-004 -5.42947902E+002 5.42947559E+002 +rism_excessParticlesBox -4.42737005E+000 -8.85556494E+000 +rism_excessChargeBox -3.43957908E-004 3.69242662E+000 -3.69277058E+000 rism_excessParticles -4.42737005E+000 -8.85556494E+000 rism_excessCharge -3.43957908E-004 3.69242662E+000 -3.69277058E+000 -rism_totalParticlesCorrected 6.51016670E+002 1.30203251E+003 -rism_totalChargeCorrected -3.43957908E-004 -5.42947902E+002 5.42947559E+002 -rism_excessParticlesCorrected -4.42737005E+000 -8.85556494E+000 -rism_excessChargeCorrected -3.43957908E-004 3.69242662E+000 -3.69277058E+000 rism_KirkwoodBuff -1.32954027E+002 -1.32966412E+002 rism_DCFintegral -2.99967693E+003 5.23025456E+002 @@ -223,4 +220,4 @@ rism_DCFintegral -2.99967693E+003 5.23 | Job began at 09:38:19.089 on 01/04/2016 | Setup done at 09:38:19.237 on 01/04/2016 | Run done at 09:38:21.743 on 01/04/2016 -| wallclock() was called 657 times +| wallclock() was called 657 times \ No newline at end of file diff --git test/rism3d/phosphate/ph2.out.save test/rism3d/phosphate/ph2.out.save index a05b19a..eaad48d 100644 --- test/rism3d/phosphate/ph2.out.save +++ test/rism3d/phosphate/ph2.out.save @@ -183,15 +183,12 @@ rism_excessChemicalPotentialPCPLUS -7.34925026E+001 rism_excessChemicalPotentialUC -7.61724142E+001 rism_solventPotentialEnergy -7.77606025E+001 7.89235694E+003 -7.97011754E+003 rism_partialMolarVolume 1.08276352E+002 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 -rism_totalParticles 6.75766560E+002 1.35389913E+003 -rism_totalCharge 9.86624394E-001 -5.63589311E+002 5.64575935E+002 +rism_totalParticlesBox 6.75766560E+002 1.35389913E+003 +rism_totalChargeBox 9.86624394E-001 -5.63589311E+002 5.64575935E+002 +rism_excessParticlesBox -3.95318490E+000 -5.54036405E+000 +rism_excessChargeBox 9.86624394E-001 3.29695620E+000 -2.31033181E+000 rism_excessParticles -3.95318490E+000 -5.54036405E+000 rism_excessCharge 9.86624394E-001 3.29695620E+000 -2.31033181E+000 -rism_totalParticlesCorrected 6.75766560E+002 1.35389913E+003 -rism_totalChargeCorrected 9.86624394E-001 -5.63589311E+002 5.64575935E+002 -rism_excessParticlesCorrected -3.95318490E+000 -5.54036405E+000 -rism_excessChargeCorrected 9.86624394E-001 3.29695620E+000 -2.31033181E+000 rism_KirkwoodBuff -1.18714236E+002 -8.31886317E+001 rism_DCFintegral -8.25019570E+005 4.11729377E+005 @@ -232,4 +229,4 @@ rism_DCFintegral -8.25019570E+005 4.11 | Job began at 09:38:15.377 on 01/04/2016 | Setup done at 09:38:15.512 on 01/04/2016 | Run done at 09:38:18.945 on 01/04/2016 -| wallclock() was called 957 times +| wallclock() was called 957 times \ No newline at end of file diff --git test/rism3d/phosphate/ph20.out.save test/rism3d/phosphate/ph20.out.save index f1bc202..7584fa9 100644 --- test/rism3d/phosphate/ph20.out.save +++ test/rism3d/phosphate/ph20.out.save @@ -183,15 +183,12 @@ rism_excessChemicalPotentialPCPLUS -9.93535751E-001 rism_excessChemicalPotentialUC -3.53220396E+000 rism_solventPotentialEnergy -5.70926011E+000 -4.50467400E+000 -1.20458611E+000 rism_partialMolarVolume 1.37047836E+002 -rism_bulkCharge 0.00000000E+000 -2.77722059E-002 2.77722059E-002 -rism_totalParticles 6.75224270E+002 1.35044794E+003 -rism_totalCharge -2.48945198E-004 -5.63137041E+002 5.63136792E+002 +rism_totalParticlesBox 6.75224270E+002 1.35044794E+003 +rism_totalChargeBox -2.48945198E-004 -5.63137041E+002 5.63136792E+002 +rism_excessParticlesBox -4.49547463E+000 -8.99154625E+000 +rism_excessChargeBox -2.48945198E-004 3.74922584E+000 -3.74947479E+000 rism_excessParticles -4.49547463E+000 -8.99154625E+000 rism_excessCharge -2.48945198E-004 3.74922584E+000 -3.74947479E+000 -rism_totalParticlesCorrected 6.75224270E+002 1.35044794E+003 -rism_totalChargeCorrected -2.48945198E-004 -5.63137041E+002 5.63136792E+002 -rism_excessParticlesCorrected -4.49547463E+000 -8.99154625E+000 -rism_excessChargeCorrected -2.48945198E-004 3.74922584E+000 -3.74947479E+000 rism_KirkwoodBuff -1.34999209E+002 -1.35008173E+002 rism_DCFintegral -3.04022876E+003 5.28344868E+002 @@ -231,4 +228,4 @@ rism_DCFintegral -3.04022876E+003 5.28 | Job began at 09:38:27.729 on 01/04/2016 | Setup done at 09:38:27.839 on 01/04/2016 | Run done at 09:38:30.444 on 01/04/2016 -| wallclock() was called 753 times +| wallclock() was called 753 times \ No newline at end of file