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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13411 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-04-15 13:40:10 +00:00
parent dce226f164
commit 08ce833afd
3 changed files with 8 additions and 6 deletions
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7
src/compute_chunk_atom.cpp
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@ -475,12 +475,13 @@ void ComputeChunkAtom::init()
error->all(FLERR,"Compute chunk/atom ids once but nchunk is not once"); error->all(FLERR,"Compute chunk/atom ids once but nchunk is not once");
// create/destroy fix STORE for persistent chunk IDs as needed // create/destroy fix STORE for persistent chunk IDs as needed
// need to do this if idsflag = ONCE or locks will be used by other commands
// need to wait until init() so that fix ave/chunk command(s) are in place // need to wait until init() so that fix ave/chunk command(s) are in place
// they increment lockcount if they lock this compute // they increment lockcount if they lock this compute
// fixstore ID = compute-ID + COMPUTE_STORE, fix group = compute group // fixstore ID = compute-ID + COMPUTE_STORE, fix group = compute group
// fixstore initializes all values to 0.0 // fixstore initializes all values to 0.0
if (lockcount && !fixstore) { if ((idsflag == ONCE || lockcount) && !fixstore) {
int n = strlen(id) + strlen("_COMPUTE_STORE") + 1; int n = strlen(id) + strlen("_COMPUTE_STORE") + 1;
id_fix = new char[n]; id_fix = new char[n];
strcpy(id_fix,id); strcpy(id_fix,id);
@ -497,7 +498,7 @@ void ComputeChunkAtom::init()
delete [] newarg; delete [] newarg;
} }
if (!lockcount && fixstore) { if ((idsflag != ONCE && !lockcount) && fixstore) {
delete fixstore; delete fixstore;
fixstore = NULL; fixstore = NULL;
} }

2
src/compute_gyration_chunk.cpp
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@ -42,7 +42,7 @@ ComputeGyrationChunk::ComputeGyrationChunk(LAMMPS *lmp, int narg, char **arg) :
// optional args // optional args
tensor = 0; tensor = 0;
int iarg = 3; int iarg = 4;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"tensor") == 0) { if (strcmp(arg[iarg],"tensor") == 0) {
tensor = 1; tensor = 1;

5
src/fix_ave_chunk.cpp
View File

@ -730,6 +730,7 @@ void FixAveChunk::end_of_step()
// check last so other options can take precedence // check last so other options can take precedence
double mvv2e = force->mvv2e; double mvv2e = force->mvv2e;
double boltz = force->boltz;
if (normflag == ALL) { if (normflag == ALL) {
for (m = 0; m < nchunk; m++) { for (m = 0; m < nchunk; m++) {
@ -744,7 +745,7 @@ void FixAveChunk::end_of_step()
for (j = 0; j < nvalues; j++) { for (j = 0; j < nvalues; j++) {
if (which[j] == TEMPERATURE) if (which[j] == TEMPERATURE)
values_many[m][j] += mvv2e*values_one[m][j] / values_many[m][j] += mvv2e*values_one[m][j] /
(cdof + adof*count_many[m]); ((cdof + adof*count_many[m]) * boltz);
else if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS || else if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS ||
scaleflag == NOSCALE) scaleflag == NOSCALE)
values_many[m][j] += values_one[m][j]; values_many[m][j] += values_one[m][j];
@ -793,7 +794,7 @@ void FixAveChunk::end_of_step()
if (count_sum[m] > 0.0) if (count_sum[m] > 0.0)
for (j = 0; j < nvalues; j++) { for (j = 0; j < nvalues; j++) {
if (which[j] == TEMPERATURE) if (which[j] == TEMPERATURE)
values_sum[m][j] *= mvv2e / (cdof + adof*count_sum[m]); values_sum[m][j] *= mvv2e / ((cdof + adof*count_sum[m]) * boltz);
else if (which[j] == DENSITY_MASS) else if (which[j] == DENSITY_MASS)
values_sum[m][j] *= mv2d/repeat; values_sum[m][j] *= mv2d/repeat;
else if (which[j] == DENSITY_NUMBER || scaleflag == NOSCALE) else if (which[j] == DENSITY_NUMBER || scaleflag == NOSCALE)