From 17120022dd6cbca0750553b1490b82bf1a8cfed1 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 15 Dec 2014 10:12:20 +0100
Subject: [PATCH] Fix for amber14 and MPI groups
It should now work properly
(cherry picked from commit 6f96353a8a7975f7429426bce3777fb555deed65)
---
.../AmberTools/src/sander/runmd.F90 | 17 ++++++++++++++---
1 file changed, 14 insertions(+), 3 deletions(-)
diff --git a/patches/amber14.diff/AmberTools/src/sander/runmd.F90 b/patches/amber14.diff/AmberTools/src/sander/runmd.F90
index 2a3721300..af3bc6f6f 100644
--- a/patches/amber14.diff/AmberTools/src/sander/runmd.F90
+++ b/patches/amber14.diff/AmberTools/src/sander/runmd.F90
@@ -327,7 +327,7 @@ subroutine runmd(xx,ix,ih,ipairs,x,winv,amass,f, &
! variables for plumed
_REAL_ :: plumed_box(3,3),plumed_virial(3,3), plumed_kbt
- integer :: plumed_version,plumed_stopflag
+ integer :: plumed_version,plumed_stopflag,plumed_ms
_REAL_ :: plumed_energyUnits,plumed_timeUnits,plumed_lengthUnits
!==========================================================================
@@ -761,10 +761,21 @@ subroutine runmd(xx,ix,ih,ipairs,x,winv,amass,f, &
call plumed_f_gcmd("setMDTimeUnits"//char(0),plumed_timeUnits)
call plumed_f_gcmd("setPlumedDat"//char(0),trim(adjustl(plumedfile))//char(0))
call plumed_f_gcmd("setNatoms"//char(0),nr)
- call plumed_f_gcmd("setMDEngine"//char(0),"amber");
- call plumed_f_gcmd("setTimestep"//char(0),dt);
+ call plumed_f_gcmd("setMDEngine"//char(0),"amber")
+ call plumed_f_gcmd("setTimestep"//char(0),dt)
# ifdef MPI
call plumed_f_gcmd("setMPIFComm"//char(0),commsander)
+ if(master)then
+ call mpi_comm_size(commmaster,plumed_ms,ierr)
+ endif
+ call mpi_bcast(plumed_ms,1,MPI_INTEGER,0,commsander,ierr)
+ if(plumed_ms>1)then
+ call plumed_f_gcmd("GREX setMPIFIntracomm"//char(0),commsander)
+ if(master) then
+ call plumed_f_gcmd("GREX setMPIFIntercomm"//char(0),commmaster)
+ endif
+ call plumed_f_gcmd("GREX init"//char(0),0)
+ endif
# endif
call plumed_f_gcmd("init"//char(0),0);
--
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