tx258/lammps-gran-kokkos
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now runs without error

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This commit is contained in:
draneyj
2023-11-14 14:33:44 -05:00
parent 18583434b1
commit e865df16a8
2 changed files with 10 additions and 6 deletions
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12
src/fix_hmc.cpp
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@ -332,12 +332,14 @@ void FixHMC::add_new_computes()
newarg[2] = (char *) "ke";
modify->add_compute(3,newarg);
ke = modify->compute[modify->ncompute-1];
//ke = modify->compute[modify->find_compute("thermo_ke")];
// Potential energy:
newarg[0] = (char *) "hmc_pe";
newarg[2] = (char *) "pe";
modify->add_compute(3,newarg);
pe = modify->compute[modify->ncompute-1];
//pe = modify->compute[modify->find_compute("thermo_pe")];
// Per-atom potential energy:
newarg[0] = (char *) "hmc_peatom";
@ -437,9 +439,9 @@ void FixHMC::init()
pressatom_flag = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strncmp(modify->compute[i]->id,"hmc_",4) != 0) {
peatom_flag = peatom_flag || modify->compute[i]->peatomflag;
press_flag = press_flag || modify->compute[i]->pressflag;
pressatom_flag = pressatom_flag || modify->compute[i]->pressatomflag;
peatom_flag = peatom_flag | modify->compute[i]->peatomflag;
press_flag = press_flag | modify->compute[i]->pressflag;
pressatom_flag = pressatom_flag | modify->compute[i]->pressatomflag;
}
// Count per-atom properties to be exchanged:
@ -451,7 +453,7 @@ void FixHMC::init()
grow_arrays(atom->nmax);
// Activate potential energy and other necessary calculations at setup:
pe->addstep(ntimestep);
//pe->addstep(ntimestep);
if (peatom_flag) peatom->addstep(ntimestep);
if (press_flag) press->addstep(ntimestep);
if (pressatom_flag) pressatom->addstep(ntimestep);
@ -482,6 +484,7 @@ void FixHMC::setup(int vflag)
}
for (int i = 0; i < atom->nlocal; i++)
deltax[i][0] = deltax[i][1] = deltax[i][2] = 0.0;
update->eflag_global = update->ntimestep;
PE = pe->compute_scalar();
KE = ke->compute_scalar();
save_current_state();
@ -519,6 +522,7 @@ void FixHMC::end_of_step()
}
// Compute potential and kinetic energy variations:
update->eflag_global = update->ntimestep;
double newPE = pe->compute_scalar();
double newKE = ke->compute_scalar();
DeltaPE = newPE - PE;

4
src/fix_hmc.h
View File

@ -62,8 +62,8 @@ class FixHMC : public Fix {
void rigid_body_restore_forces();
void rigid_body_random_velocities();
//std::vector<LAMMPS_NS::PerAtom> old_peratom;
//std::vector<LAMMPS_NS::PerAtom> current_peratom;
std::vector<LAMMPS_NS::Atom::PerAtom> old_peratom;
std::vector<LAMMPS_NS::Atom::PerAtom> current_peratom;
int tune_flag;