From 4d1fcd9c10f37bf2e5b202c7eb06146cccc25a35 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 20 Jun 2011 15:50:26 +0200
Subject: [PATCH] Bug fix: cell shape was not sent to PLUMED
---
test/simplemd/simplemd.f90 | 7 ++++++-
1 file changed, 6 insertions(+), 1 deletion(-)
diff --git a/test/simplemd/simplemd.f90 b/test/simplemd/simplemd.f90
index 1548189bf..81503b296 100644
--- a/test/simplemd/simplemd.f90
+++ b/test/simplemd/simplemd.f90
@@ -10,7 +10,7 @@ real, allocatable :: velocities(:,:) ! velocities
real, allocatable :: masses(:) ! masses
real, allocatable :: forces(:,:) ! forces
real :: cell(3) ! cell size
-real :: cell9(9) ! cell size
+real :: cell9(3,3) ! cell size
! neighbour list variables
! see Allen and Tildesey book for details
@@ -181,10 +181,15 @@ do istep=1,nstep
call compute_forces(natoms,listsize,positions,cell,forcecutoff,point,list,forces,engconf)
! forces=0.0
IF(plumed) THEN
+ cell9=0.0
+ cell9(1,1)=cell(1)
+ cell9(2,2)=cell(2)
+ cell9(3,3)=cell(3)
CALL plumed_g_cmd("setMasses"//char(0),masses)
CALL plumed_g_cmd("setForces"//char(0),forces)
CALL plumed_g_cmd("setStep"//char(0),istep)
CALL plumed_g_cmd("setPositions"//char(0),positions)
+ CALL plumed_g_cmd("setBox"//char(0),cell9)
CALL plumed_g_cmd("calc"//char(0),0)
ENDIF
--
GitLab