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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5861 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-03-28 14:43:00 +00:00
parent 72fbf1b5f5
commit 999b540467
2 changed files with 11 additions and 11 deletions
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20
src/fix_langevin.cpp
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@ -72,7 +72,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0;
tally = 0;
zerosum = 0;
zeroflag = 1;
int iarg = 7;
while (iarg < narg) {
@ -90,10 +90,10 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg+1],"yes") == 0) tally = 1;
else error->all("Illegal fix langevin command");
iarg += 2;
} else if (strcmp(arg[iarg],"zerosum") == 0) {
} else if (strcmp(arg[iarg],"zero") == 0) {
if (iarg+2 > narg) error->all("Illegal fix langevin command");
if (strcmp(arg[iarg+1],"no") == 0) zerosum = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) zerosum = 1;
if (strcmp(arg[iarg+1],"no") == 0) zeroflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) zeroflag = 1;
else error->all("Illegal fix langevin command");
iarg += 2;
} else error->all("Illegal fix langevin command");
@ -212,15 +212,15 @@ void FixLangevin::post_force_no_tally()
// computed on current nlocal atoms to remove bias
// test v = 0 since some computes mask non-participating atoms via v = 0
// and added force has extra term not multiplied by v = 0
// for ZEROSUM:
// Sum random force over all atoms in group
// Subtract sum/count from each atom in group
// for ZEROFLAG:
// sum random force over all atoms in group
// subtract sum/count from each atom in group
double fran[3],fsum[3],fsumall[3];
fsum[0] = fsum[1] = fsum[2] = 0.0;
bigint count;
if (zerosum) {
if (zeroflag) {
count = group->count(igroup);
if (count == 0)
error->all("Cannot zero Langevin force of 0 atoms");
@ -323,9 +323,9 @@ void FixLangevin::post_force_no_tally()
}
}
// Set total force to zero
// set total force to zero
if (zerosum) {
if (zeroflag) {
MPI_Allreduce(fsum,fsumall,3,MPI_DOUBLE,MPI_SUM,world);
fsumall[0] /= count;
fsumall[1] /= count;

2
src/fix_langevin.h
View File

@ -41,7 +41,7 @@ class FixLangevin : public Fix {
double memory_usage();
protected:
int which,tally,zerosum;
int which,tally,zeroflag;
double t_start,t_stop,t_period;
double *gfactor1,*gfactor2,*ratio;
double energy,energy_onestep;