*******> update.9 Author: Charles Lin Date: Nov, 8th 2018 Programs: pmemd.cuda Description: This re-allows the functionality of backbone restraints/water restraints when running GTI simulations. ------------------------------------------------------------------------------- src/pmemd/src/barostats.F90 | 2 ++ 1 file changed, 2 insertions(+) diff --git src/pmemd/src/barostats.F90 src/pmemd/src/barostats.F90 index a45bd7f..f07ad53 100644 --- src/pmemd/src/barostats.F90 +++ src/pmemd/src/barostats.F90 @@ -636,6 +636,7 @@ subroutine scale_system_volume(rmu, verbose, atm_cnt, crd, mass, new_list) call pressure_scale_crds(crd, mass, gbl_mol_mass_inv, gbl_mol_com) #endif +#ifndef CUDA ! If we have restraints, we need to scale restraint coordinates if (ntr .gt. 0 .and. natc .gt. 0) then #ifdef MPI @@ -653,6 +654,7 @@ if(usemidpoint) then endif end if +#endif ! Now we have to see if we need to rebuild our pairlist