Fixed virial contribution from PLUMED

examples/USER/plumed/check-plumed.sh

@@ -67,15 +67,17 @@ if [ "$nlines" -gt 0 ] ; then
       echo ERROR passing forces from PLUMED back to LAMMPS
 fi
 
-# Nothing from here works
-
-# Now try to simply increase the size of the box by applying a moving restraint on the volume
-$LAMMPS < in.peptide-plumed-expand
-
 # Now run calculations to test virial
 $LAMMPS < in.peptide-plumed-npt
 $LAMMPS < in.peptide-plumed-npt2	
 
+nlines=`paste plmd_volume_with_restraint plmd_volume_without_restraint | tail -n +2 | awk '{if( $2<$4-0.0001 || $2>$4+0.0001 ) print $0}' | wc -l`
+if [ "$nlines" -gt 0 ] ; then
+      echo ERROR passing virial from PLUMED back to LAMMPS
+fi
+
+# Nothing from here works
+
 # Now run calculations to check forces on energy
 $LAMMPS < in.peptide-plumed-engforce-ref
 $LAMMPS < in.peptide-plumed-eng-force-plumed

examples/USER/plumed/in.peptide-plumed-expand

@@ -1,40 +0,0 @@
-# Solvated 5-mer peptide
-
-units		real
-atom_style	full
-
-pair_style	lj/charmm/coul/long 8.0 10.0 10.0
-bond_style      harmonic
-angle_style     charmm
-dihedral_style  charmm
-improper_style  harmonic
-kspace_style	pppm 0.0001
-
-read_data	data.peptide
-
-neighbor	2.0 bin
-neigh_modify	delay 5
-
-timestep	2.0
-
-group		peptide type <= 12
-group		one id 2 4 5 6
-group		two id 80 82 83 84
-group		ref id 37
-group		colvar union one two ref
-
-fix		1 all npt temp  275.0 275.0 100.0 iso 0.987 0.987 400.0 tchain 1
-
-fix		2 all plumed plumedfile plumed-expand.dat outfile p.log
-
-#dump		1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz
-#dump_modify 1 sort id
-
-thermo_style	custom step temp etotal pe ke epair ebond f_2
-thermo		10
-dump            dd all xyz 10 lammps.xyz
-variable        step equal step
-variable        pe equal pe
-dump            mq all custom 200 mq_lammps id mass q 
-
-run		101

examples/USER/plumed/plumed-expand.dat

@@ -1,3 +0,0 @@
-v: VOLUME 
-r: MOVINGRESTRAINT ARG=v KAPPA0=100. AT0=20 AT1=30 STEP0=0 STEP1=100
-PRINT ARG=v,r.* FILE=expanding

examples/USER/plumed/plumed_npt.dat

@@ -1,2 +1,2 @@
 vv: VOLUME
-PRINT ARG=vv FILE=plmd_volume_without_restraint
+PRINT ARG=vv FILE=plmd_volume_without_restraint FMT=%8.5f

examples/USER/plumed/plumed_npt2.dat

@@ -1,3 +1,3 @@
 vv: VOLUME
 RESTRAINT AT=0.0 ARG=vv SLOPE=-60.221429
-PRINT ARG=vv FILE=plmd_volume_with_restraint
+PRINT ARG=vv FILE=plmd_volume_with_restraint FMT=%8.5f

src/USER-PLUMED/fix_plumed.cpp

@@ -138,6 +138,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   p->cmd("setTimestep",&dt);
 
   virial_flag=1;
+  thermo_virial=1;
   scalar_flag = 1;
 
 // This is the real initialization: