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Fix more issues in Kokkos fix langevin gjf option

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This commit is contained in:
Stan Moore
2025-01-21 10:51:40 -07:00
parent a7af0fc078
commit 96d44c729b
2 changed files with 18 additions and 7 deletions
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23
src/KOKKOS/fix_langevin_kokkos.cpp
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@ -369,7 +369,8 @@ void FixLangevinKokkos<DeviceType>::post_force(int /*vflag*/)
dt = update->dt;
mvv2e = force->mvv2e;
ftm2v = force->ftm2v;
fran_prop_const = sqrt(24.0*boltz/t_period/dt/mvv2e);
fran_prop_const = sqrt(2.0*boltz/t_period/dt/mvv2e);
fran_prop_const_gjf = sqrt(24.0*boltz/t_period/dt/mvv2e);
compute_target(); // modifies tforce vector, hence sync here
k_tforce.template sync<DeviceType>();
@ -753,20 +754,30 @@ FSUM FixLangevinKokkos<DeviceType>::post_force_item(int i) const
if (mask[i] & groupbit) {
rand_type rand_gen = rand_pool.get_state();
if (Tp_TSTYLEATOM) tsqrt_t = sqrt(d_tforce[i]);
if (Tp_RMASS) {
gamma1 = -rmass[i] / t_period / ftm2v;
gamma2 = sqrt(rmass[i]) * fran_prop_const / ftm2v;
gamma1 *= 1.0/d_ratio[type[i]];
if (Tp_GJF)
gamma2 = sqrt(rmass[i]) * fran_prop_const_gjf / ftm2v;
else
gamma2 = sqrt(rmass[i]) * fran_prop_const / ftm2v;
gamma1 *= 1.0/ratio[type[i]];
gamma2 *= 1.0/sqrt(d_ratio[type[i]]) * tsqrt_t;
} else {
gamma1 = d_gfactor1[type[i]];
gamma2 = d_gfactor2[type[i]] * tsqrt_t;
}
fran[0] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
fran[1] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
fran[2] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
if (Tp_GJF) {
fran[0] = gamma2 * rand_gen.normal(); //random->gaussian()
fran[1] = gamma2 * rand_gen.normal(); //random->gaussian()
fran[2] = gamma2 * rand_gen.normal(); //random->gaussian()
} else {
fran[0] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
fran[1] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
fran[2] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
}
if (Tp_BIAS) {
fdrag[0] = gamma1*v(i,0);

2
src/KOKKOS/fix_langevin_kokkos.h
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@ -136,7 +136,7 @@ namespace LAMMPS_NS {
typename tdual_double_1d_3n::t_dev d_fsumall;
typename tdual_double_1d_3n::t_host h_fsumall;
double boltz,dt,mvv2e,ftm2v,fran_prop_const;
double boltz,dt,mvv2e,ftm2v,fran_prop_const,fran_prop_const_gjf;
void compute_target();