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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4450 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-06 14:48:13 +00:00
parent 1468451f26
commit 970d6053a0
3 changed files with 12 additions and 4 deletions
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8
src/fix_ave_spatial.cpp
View File

@ -20,6 +20,7 @@
#include "fix_ave_spatial.h" #include "fix_ave_spatial.h"
#include "atom.h" #include "atom.h"
#include "update.h" #include "update.h"
#include "force.h"
#include "domain.h" #include "domain.h"
#include "lattice.h" #include "lattice.h"
#include "modify.h" #include "modify.h"
@ -746,9 +747,10 @@ void FixAveSpatial::end_of_step()
// time average across samples // time average across samples
// if normflag = ALL, final is total value / total count // if normflag = ALL, final is total value / total count
// if normflag = SAMPLE, final is sum of ave / repeat // if normflag = SAMPLE, final is sum of ave / repeat
// exception is ALL density: normalized by repeat, not total count // exception is densities: normalized by repeat, not total count
double repeat = nrepeat; double repeat = nrepeat;
double mv2d = force->mv2d;
if (normflag == ALL) { if (normflag == ALL) {
MPI_Allreduce(count_many,count_sum,nlayers,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(count_many,count_sum,nlayers,MPI_DOUBLE,MPI_SUM,world);
@ -757,8 +759,8 @@ void FixAveSpatial::end_of_step()
for (m = 0; m < nlayers; m++) { for (m = 0; m < nlayers; m++) {
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] == DENSITY_NUMBER || which[j] == DENSITY_MASS) if (which[j] == DENSITY_NUMBER) values_sum[m][j] /= repeat;
values_sum[m][j] /= repeat; else if (which[j] == DENSITY_MASS) values_sum[m][j] *= mv2d/repeat;
else values_sum[m][j] /= count_sum[m]; else values_sum[m][j] /= count_sum[m];
count_sum[m] /= repeat; count_sum[m] /= repeat;
} }

1
src/force.h
View File

@ -23,6 +23,7 @@ class Force : protected Pointers {
double boltz; // Boltzmann constant (eng/degree-K) double boltz; // Boltzmann constant (eng/degree-K)
double mvv2e; // conversion of mv^2 to energy double mvv2e; // conversion of mv^2 to energy
double ftm2v; // conversion of ft/m to velocity double ftm2v; // conversion of ft/m to velocity
double mv2d; // conversion of mass/volume to density
double nktv2p; // conversion of NkT/V to pressure double nktv2p; // conversion of NkT/V to pressure
double qqr2e; // conversion of q^2/r to energy double qqr2e; // conversion of q^2/r to energy
double qe2f; // conversion of qE to force double qe2f; // conversion of qE to force

7
src/update.cpp
View File

@ -104,6 +104,7 @@ void Update::set_units(const char *style)
force->boltz = 1.0; force->boltz = 1.0;
force->mvv2e = 1.0; force->mvv2e = 1.0;
force->ftm2v = 1.0; force->ftm2v = 1.0;
force->mv2d = 1.0;
force->nktv2p = 1.0; force->nktv2p = 1.0;
force->qqr2e = 1.0; force->qqr2e = 1.0;
force->qe2f = 1.0; force->qe2f = 1.0;
@ -116,6 +117,7 @@ void Update::set_units(const char *style)
force->boltz = 0.0019872067; force->boltz = 0.0019872067;
force->mvv2e = 48.88821291 * 48.88821291; force->mvv2e = 48.88821291 * 48.88821291;
force->ftm2v = 1.0 / 48.88821291 / 48.88821291; force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
force->mv2d = 1.0 / 0.602214179;
force->nktv2p = 68568.415; force->nktv2p = 68568.415;
force->qqr2e = 332.06371; force->qqr2e = 332.06371;
force->qe2f = 23.060549; force->qe2f = 23.060549;
@ -127,7 +129,8 @@ void Update::set_units(const char *style)
} else if (strcmp(style,"metal") == 0) { } else if (strcmp(style,"metal") == 0) {
force->boltz = 8.617343e-5; force->boltz = 8.617343e-5;
force->mvv2e = 1.0364269e-4; force->mvv2e = 1.0364269e-4;
force->ftm2v = 1 / 1.0364269e-4; force->ftm2v = 1.0 / 1.0364269e-4;
force->mv2d = 1.0 / 0.602214179;
force->nktv2p = 1.6021765e6; force->nktv2p = 1.6021765e6;
force->qqr2e = 14.399645; force->qqr2e = 14.399645;
force->qe2f = 1.0; force->qe2f = 1.0;
@ -140,6 +143,7 @@ void Update::set_units(const char *style)
force->boltz = 1.3806504e-23; force->boltz = 1.3806504e-23;
force->mvv2e = 1.0; force->mvv2e = 1.0;
force->ftm2v = 1.0; force->ftm2v = 1.0;
force->mv2d = 1.0;
force->nktv2p = 1.0; force->nktv2p = 1.0;
force->qqr2e = 8.9876e9; force->qqr2e = 8.9876e9;
force->qe2f = 1.0; force->qe2f = 1.0;
@ -152,6 +156,7 @@ void Update::set_units(const char *style)
force->boltz = 1.3806504e-16; force->boltz = 1.3806504e-16;
force->mvv2e = 1.0; force->mvv2e = 1.0;
force->ftm2v = 1.0; force->ftm2v = 1.0;
force->mv2d = 1.0;
force->nktv2p = 1.0; force->nktv2p = 1.0;
force->qqr2e = 1.0; force->qqr2e = 1.0;
force->qe2f = 1.0; force->qe2f = 1.0;