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debugging gjf tally

This commit is contained in:
casievers 2019-07-23 18:41:31 -07:00
parent f4da632870
commit 3ae8d5ea70
1 changed files with 13 additions and 13 deletions
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26
src/fix_langevin.cpp
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@ -660,9 +660,12 @@ void FixLangevin::post_force_templated()
if (Tp_TALLY) {
if (Tp_GJF && update->ntimestep != update->beginstep){
fdrag[0] = gamma1*gjffac*v[i][0];
fdrag[1] = gamma1*gjffac*v[i][1];
fdrag[2] = gamma1*gjffac*v[i][2];
fdrag[0] = gamma1*gjffac*gjffac*v[i][0];
fdrag[1] = gamma1*gjffac*gjffac*v[i][1];
fdrag[2] = gamma1*gjffac*gjffac*v[i][2];
fran[0] *= gjffac;
fran[1] *= gjffac;
fran[2] *= gjffac;
}
else if (Tp_GJF && update->ntimestep == update->beginstep){
fdrag[0] = 0.0;
@ -894,14 +897,8 @@ void FixLangevin::end_of_step()
v[i][2] = lv[i][2];
}
}
if (tallyflag && hsflag){
energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] +
flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]);
}
else if (tallyflag){
energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
flangevin[i][2] * v[i][2];
}
energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
flangevin[i][2] * v[i][2];
}
if (tallyflag) {
energy += energy_onestep * update->dt;
@ -977,8 +974,11 @@ double FixLangevin::compute_scalar()
}
// convert midstep energy back to previous fullstep energy
double energy_me = energy - 0.5*energy_onestep*update->dt;
double energy_me;
if (gjfflag)
energy_me = energy - energy_onestep*update->dt;
else
energy_me = energy - 0.5*energy_onestep*update->dt;
double energy_all;
MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);