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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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42
src/MISC/compute_ti.cpp
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@ -15,9 +15,9 @@
Contributing author: Sai Jayaraman (University of Notre Dame)
------------------------------------------------------------------------- */
#include "mpi.h"
#include <mpi.h>
#include "atom.h"
#include "string.h"
#include <string.h>
#include "compute_ti.h"
#include "update.h"
#include "modify.h"
@ -42,7 +42,7 @@ ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
peflag = 1;
peratom_flag = 1;
peatomflag = 1;
peatomflag = 1;
scalar_flag = 1;
extscalar = 1;
timeflag = 1;
@ -166,7 +166,7 @@ double ComputeTI::compute_scalar()
for (int m = 0; m < nterms; m++) {
int total_flag = 0;
if ((ihi[m]-ilo[m])==atom->ntypes) total_flag = 1;
if ((ihi[m]-ilo[m])==atom->ntypes) total_flag = 1;
eng = 0.0;
value1 = input->variable->compute_equal(ivar1[m]);
value2 = input->variable->compute_equal(ivar2[m]);
@ -176,26 +176,26 @@ double ComputeTI::compute_scalar()
if (total_flag) {
eng = pptr[m]->eng_vdwl + pptr[m]->eng_coul;
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
}
else {
}
else {
int npair = nlocal;
double *eatom = pptr[m]->eatom;
if (force->newton_pair) npair += atom->nghost;
for (int i = 0; i < npair; i++)
if ((ilo[m]<=type[i])&(ihi[m]>=type[i])) eng += eatom[i];
for (int i = 0; i < npair; i++)
if ((ilo[m]<=type[i])&(ihi[m]>=type[i])) eng += eatom[i];
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
}
dUdl += engall/value1 * value2;
} else if (which[m] == TAIL) {
double vol = domain->xprd*domain->yprd*domain->zprd;
if (total_flag)
if (total_flag)
eng = force->pair->etail / vol;
else {
eng = 0;
eng = 0;
for (int it = 1; it <= atom->ntypes; it++) {
int jt;
int jt;
if ((it >= ilo[m])&&(it <=ihi[m])) jt = it;
else jt = ilo[m];
for (; jt <=ihi[m];jt++) {
@ -203,28 +203,28 @@ double ComputeTI::compute_scalar()
force->pair->init_one(it,jt);
eng += force->pair->etail_ij;
}
if (it !=jt) eng += force->pair->etail_ij;
if (it !=jt) eng += force->pair->etail_ij;
}
}
eng /= vol;
eng /= vol;
}
dUdl += eng/value1 * value2;
} else if (which[m] == KSPACE) {
if (total_flag)
if (total_flag)
eng = force->kspace->energy;
else {
else {
double *eatom = force->kspace->eatom;
for(int i = 0; i < nlocal; i++)
if ((ilo[m]<=type[i])&(ihi[m]>=type[i]))
eng += eatom[i];
if ((ilo[m]<=type[i])&(ihi[m]>=type[i]))
eng += eatom[i];
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
eng = engall;
}
dUdl += eng/value1 * value2;
}
}
scalar = dUdl;
return scalar;
}