********>Bugfix.31:
Author: Bob Duke
Date: 01/21/2005
Programs: pmemd
Description: If the DUMPAVE facility is requested, additional (redundant)
information can be written by the non-master nodes, generally
to a file named fort.35 (or similar).
Fix: apply the following patch to amber8/src/pmemd/src/nmr_calls.f90
------------------------------------------------------------------------------
*** nmr_calls.f90 2004/02/16 21:32:57 1.3
--- nmr_calls.f90 2005/01/21 17:14:31
***************
*** 3370,3375 ****
--- 3370,3376 ----
#include "use_mdin_ctrl_dat.h"
#include "use_nmr_lib.h"
#include "use_prmtop_dat.h"
+ #include "use_parallel_dat.h"
implicit none
***************
*** 3467,3473 ****
! If incremental "dumps" of restraint values have been requested,
! and this is the first call to nmrnrg, open the appropriate file:
! if (ifirst .eq. 1 .and. iredir(6) .gt. 0) &
call opnmrg(redir(6)(1:iredir(6)), idumpu, 0, iout, ierr)
! Zero the accumulators:
--- 3468,3474 ----
! If incremental "dumps" of restraint values have been requested,
! and this is the first call to nmrnrg, open the appropriate file:
! if (master .and. ifirst .eq. 1 .and. iredir(6) .gt. 0) &
call opnmrg(redir(6)(1:iredir(6)), idumpu, 0, iout, ierr)
! Zero the accumulators:
***************
*** 3636,3649 ****
12 continue
! if (idmpav .gt. 0) then
! if (mod(nstep, idmpav) .eq. 0) then
! if (i .eq. 1) write(idumpu, 9001) nstep
! convrt = 1.0d0
! if (jtyp .ne. 1 .and. .not.jcoupl) convrt = 180.0d0/pi
! rbuff(mod(i - 1, ibfmax) + 1) = rint*convrt
! if (mod(i, ibfmax) .eq. 0) &
! write(idumpu, 9002) (rbuff(jj), jj = 1, ibfmax)
end if
end if
--- 3637,3652 ----
12 continue
! if (master) then
! if (idmpav .gt. 0) then
! if (mod(nstep, idmpav) .eq. 0) then
! if (i .eq. 1) write(idumpu, 9001) nstep
! convrt = 1.0d0
! if (jtyp .ne. 1 .and. .not.jcoupl) convrt = 180.0d0/pi
! rbuff(mod(i - 1, ibfmax) + 1) = rint*convrt
! if (mod(i, ibfmax) .eq. 0) &
! write(idumpu, 9002) (rbuff(jj), jj = 1, ibfmax)
! end if
end if
end if
***************
*** 3651,3660 ****
! Dump anything remaining in buffer:
! if (idmpav .gt. 0) then
! if (mod(nstep, idmpav) .eq. 0) then
! if (mod(nmrnum, ibfmax) .ne. 0) &
! write(idumpu, 9002) (rbuff(jj), jj = 1, mod(nmrnum, ibfmax))
end if
end if
--- 3654,3665 ----
! Dump anything remaining in buffer:
! if (master) then
! if (idmpav .gt. 0) then
! if (mod(nstep, idmpav) .eq. 0) then
! if (mod(nmrnum, ibfmax) .ne. 0) &
! write(idumpu, 9002) (rbuff(jj), jj = 1, mod(nmrnum, ibfmax))
! end if
end if
end if
------------------------------------------------------------------------------
Workarounds: none.