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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9338 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-01-25 22:38:26 +00:00
parent b0d1ee5c81
commit e635e5c0bb
1 changed files with 11 additions and 5 deletions
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16
src/fix_langevin.cpp
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@ -628,15 +628,18 @@ void FixLangevin::omega_thermostat()
int *type = atom->type;
int nlocal = atom->nlocal;
// rescale gamma1/gamma2 by 10/3 and sqrt(10/3) for rotational thermostatting
double tendivthree = 10.0/3.0;
double tran[3];
double inertiaone;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
inertiaone = SINERTIA*radius[i]*radius[i]*rmass[i];
if (tstyle == ATOM) tsqrt = sqrt(tforce[i]);
gamma1 = -inertiaone / t_period / ftm2v;
gamma2 = sqrt(inertiaone) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
gamma1 = -tendivthree*inertiaone / t_period / ftm2v;
gamma2 = sqrt(inertiaone) * sqrt(80.0*boltz/t_period/dt/mvv2e) / ftm2v;
gamma1 *= 1.0/ratio[type[i]];
gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
tran[0] = gamma2*(random->uniform()-0.5);
@ -671,6 +674,9 @@ void FixLangevin::angmom_thermostat()
int *type = atom->type;
int nlocal = atom->nlocal;
// rescale gamma1/gamma2 by 10/3 and sqrt(10/3) for rotational thermostatting
double tendivthree = 10.0/3.0;
double inertia[3],omega[3],tran[3];
double *shape,*quat;
@ -684,8 +690,8 @@ void FixLangevin::angmom_thermostat()
MathExtra::mq_to_omega(angmom[i],quat,inertia,omega);
if (tstyle == ATOM) tsqrt = sqrt(tforce[i]);
gamma1 = -1.0 / t_period / ftm2v;
gamma2 = sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
gamma1 = -tendivthree / t_period / ftm2v;
gamma2 = sqrt(80.0*boltz/t_period/dt/mvv2e) / ftm2v;
gamma1 *= 1.0/ratio[type[i]];
gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt;
tran[0] = sqrt(inertia[0])*gamma2*(random->uniform()-0.5);