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updated gjf in fix_langevin

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This commit is contained in:
casievers
2019-07-19 17:21:01 -07:00
parent eb447db7c5
commit e517a16bda
2 changed files with 12 additions and 29 deletions
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39
src/fix_langevin.cpp
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@ -174,11 +174,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
// no need to set peratom_flag, b/c data is for internal use only
if (gjfflag) {
int mem = 6*atom->nmax*sizeof(double);
if (hsflag) mem += 3*atom->nmax*sizeof(double);
comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
comm->maxexchange_fix += MAX(1000, mem);
//int mem = 6*atom->nmax*sizeof(double);
//if (hsflag) mem += 3*atom->nmax*sizeof(double);
//
//comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0);
//comm->maxexchange_fix += MAX(1000, mem);
nvalues = 3;
grow_arrays(atom->nmax);
@ -232,7 +232,6 @@ FixLangevin::~FixLangevin()
int FixLangevin::setmask()
{
int mask = 0;
//if (gjfflag) mask |= INITIAL_INTEGRATE;
if (gjfflag) mask |= POST_INTEGRATE;
mask |= POST_FORCE;
mask |= POST_FORCE_RESPA;
@ -321,35 +320,19 @@ void FixLangevin::setup(int vflag)
post_force_respa(vflag,nlevels_respa-1,0);
((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
}
if (gjfflag && hsflag) {
if (gjfflag) {
double dt = update->dt;
// update v of atoms in group
double **v = atom->v;
double *rmass = atom->rmass;
int *type = atom->type;
double ** v = atom->v;
double **f = atom->f;
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
double boltz = force->boltz;
double mvv2e = force->mvv2e;
double ftm2v = force->ftm2v;
double gamma2;
for (int i = 0; i < nlocal; i++) {
if (rmass) {
gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v;
gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
} else {
gamma2 = gfactor2[type[i]] * tsqrt;
}
franprev[i][0] = gamma2*random->gaussian();
franprev[i][1] = gamma2*random->gaussian();
franprev[i][2] = gamma2*random->gaussian();
f[i][0] = wildcard[i][0];
f[i][1] = wildcard[i][1];
f[i][2] = wildcard[i][2];
wildcard[i][0] = v[i][0];
wildcard[i][1] = v[i][1];
wildcard[i][2] = v[i][2];

2
src/fix_langevin.h
View File

@ -65,7 +65,7 @@ class FixLangevin : public Fix {
double **flangevin;
double *tforce;
double **franprev;
double **lv; //lucas velocity or half-step velocity
double **lv; //2GJ velocity or half-step velocity
double **wildcard;
int nvalues;