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lammps
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This commit is contained in:
charlie sievers 2019-08-23 18:34:43 -07:00
parent 3736fc2758
commit 8b7c0e13b3
1 changed files with 21 additions and 14 deletions
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35
src/fix_langevin.cpp
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@ -716,15 +716,15 @@ void FixLangevin::post_force_templated()
f[i][2] += fdrag[2] + fran[2];
if (Tp_TALLY) {
if (Tp_GJF && update->ntimestep != update->beginstep){
if (Tp_GJF){
fdrag[0] = gamma1*lv[i][0]/gjfsib/gjfsib;
fdrag[1] = gamma1*lv[i][1]/gjfsib/gjfsib;
fdrag[2] = gamma1*lv[i][2]/gjfsib/gjfsib;
fswap = (2*fran[0] - franprev[i][0])/gjfsib;
fswap = (2*fran[0]/gjfa - franprev[i][0])/gjfsib;
fran[0] = fswap;
fswap = (2*fran[1] - franprev[i][1])/gjfsib;
fswap = (2*fran[1]/gjfa - franprev[i][1])/gjfsib;
fran[1] = fswap;
fswap = (2*fran[2] - franprev[i][2])/gjfsib;
fswap = (2*fran[2]/gjfa - franprev[i][2])/gjfsib;
fran[2] = fswap;
}
flangevin[i][0] = fdrag[0] + fran[0];
@ -922,8 +922,7 @@ void FixLangevin::end_of_step()
double **v = atom->v;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double ftm2v = force->ftm2v;
double gamma1; double dtfm;
double dtfm;
double dt = update->dt;
double *mass = atom->mass;
double *rmass = atom->rmass;
@ -932,6 +931,20 @@ void FixLangevin::end_of_step()
energy_onestep = 0.0;
if (tallyflag){
if (gjfflag){
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
energy_onestep += flangevin[i][0]*lv[i][0] + flangevin[i][1]*lv[i][1] +
flangevin[i][2]*lv[i][2];
}
else
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
flangevin[i][2]*v[i][2];
}
if (gjfflag){
double tmp[3];
for (int i = 0; i < nlocal; i++)
@ -946,9 +959,9 @@ void FixLangevin::end_of_step()
}
else{
if (atom->rmass) {
dtfm = 0.5 * dt / rmass[i];
dtfm = force->ftm2v * 0.5 * dt / rmass[i];
} else {
dtfm = 0.5 * dt / mass[type[i]];
dtfm = force->ftm2v * 0.5 * dt / mass[type[i]];
}
v[i][0] = 0.5 * gjfsib*gjfsib*(v[i][0] + dtfm * f[i][0] / gjfa) +
dtfm * 0.5 * (gjfsib * flangevin[i][0] - franprev[i][0]) +
@ -966,12 +979,6 @@ void FixLangevin::end_of_step()
}
}
if (tallyflag)
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
flangevin[i][2]*v[i][2];
energy += energy_onestep*update->dt;
}