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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11381 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-29 22:22:56 +00:00
parent 9fe494cc6a
commit 89a4708824
27 changed files with 208 additions and 598 deletions
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14
src/MISC/fix_gld.cpp
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@ -72,12 +72,11 @@ FixGLD::FixGLD(LAMMPS *lmp, int narg, char **arg) :
if(strcmp(arg[7],"pprony") == 0) {
series_type = 1; // series type 1 is 'positive Prony series'
} else {
error->all(FLERR,"Fix gld series type must be pprony...for now");
error->all(FLERR,"Fix gld series type must be pprony for now");
}
// Error checking for the first set of required input arguments
if (seed <= 0)
error->all(FLERR,"Fix gld random seed must be > 0");
if (seed <= 0) error->all(FLERR,"Illegal fix gld command");
if (prony_terms <= 0)
error->all(FLERR,"Fix gld prony terms must be > 0");
if (t_start < 0)
@ -85,7 +84,7 @@ FixGLD::FixGLD(LAMMPS *lmp, int narg, char **arg) :
if (t_stop < 0)
error->all(FLERR,"Fix gld stop temperature must be >= 0");
if (narg - narg_min < 2*(prony_terms) )
error->all(FLERR,"Fix gld not enough prony series coefficients");
error->all(FLERR,"Fix gld needs more prony series coefficients");
// allocate memory for Prony series force coefficients
memory->create(prony_c, prony_terms, "gld:prony_c");
@ -127,12 +126,13 @@ FixGLD::FixGLD(LAMMPS *lmp, int narg, char **arg) :
// optional arguments
freezeflag = 0;
zeroflag = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"zero") == 0) {
if (iarg+2 > narg) {
error->all(FLERR, "Illegal fix gld command");
}
if (strcmp(arg[iarg+1],"no") == 0) { /* do nothing, default is zeroflag=0 */ }
if (strcmp(arg[iarg+1],"no") == 0)
else if (strcmp(arg[iarg+1],"yes") == 0) {
zeroflag = 1;
} else {
@ -144,7 +144,7 @@ FixGLD::FixGLD(LAMMPS *lmp, int narg, char **arg) :
if (iarg+2 > narg) {
error->all(FLERR, "Illegal fix gld command");
}
if (strcmp(arg[iarg+1],"no") == 0) { /* do nothing, default is unfrozen */ }
if (strcmp(arg[iarg+1],"no") == 0)
else if (strcmp(arg[iarg+1],"yes") == 0) {
freezeflag = 1;
for (int i = 0; i < atom->nlocal; i++) {
@ -359,7 +359,7 @@ void FixGLD::initial_integrate(int vflag)
// correct the random force, if zeroflag is set
if (zeroflag) {
count = group->count(igroup);
if (count == 0) error->all(FLERR,"Cannot zero gld force of 0 atoms");
if (count == 0) error->all(FLERR,"Cannot zero gld force for zero atoms");
MPI_Allreduce(fsum,fsumall,3,MPI_DOUBLE,MPI_SUM,world);
fsumall[0] /= (count*prony_terms);