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Remove pair_kim support for partialVirial - do it w/fdotr

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This commit is contained in:
Ryan S. Elliott
2018-07-11 10:29:45 -07:00
parent 7eeb96f1af
commit 90a9b7ccd1
2 changed files with 28 additions and 74 deletions
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100
src/KIM/pair_kim.cpp
View File

@ -57,7 +57,6 @@ PairKIM::PairKIM(LAMMPS *lmp) :
pargs(NULL),
kim_model_support_for_energy(KIM::SUPPORT_STATUS::notSupported),
kim_model_support_for_forces(KIM::SUPPORT_STATUS::notSupported),
kim_model_support_for_virial(KIM::SUPPORT_STATUS::notSupported),
kim_model_support_for_particleEnergy(KIM::SUPPORT_STATUS::notSupported),
kim_model_support_for_particleVirial(KIM::SUPPORT_STATUS::notSupported),
lmps_local_tot_num_atoms(0),
@ -78,6 +77,9 @@ PairKIM::PairKIM(LAMMPS *lmp) :
single_enable = 0; // We do not provide the Single() function
restartinfo = 0; // We do not write any restart info
one_coeff = 1; // We only allow one coeff * * call
// set to 1, regardless use of fdotr, to avoid ev_set()'s futzing with
// vflag_global
no_virial_fdotr_compute = 1;
// BEGIN: initial values that determine the KIM state
// (used by kim_free(), etc.)
@ -197,25 +199,21 @@ void PairKIM::compute(int eflag , int vflag)
kimerror = pkim->Compute(pargs);
if (kimerror) error->all(FLERR,"KIM Compute returned error");
// assemble force and particleVirial if needed
if (!lmps_using_newton) comm->reverse_comm_pair(this);
if ((no_virial_fdotr_compute == 1) && (vflag_global))
{ // flip sign and order of virial if KIM is computing it
for (int i = 0; i < 3; ++i) virial[i] = -1.0*virial[i];
double tmp = virial[3];
virial[3] = -virial[5];
virial[4] = -virial[4];
virial[5] = -tmp;
}
else
{ // compute virial via LAMMPS fdotr mechanism
if (vflag_fdotr) virial_fdotr_compute();
// compute virial before reverse comm!
if (vflag_global)
{
virial_fdotr_compute();
}
if ((kim_model_support_for_particleVirial !=
KIM::SUPPORT_STATUS::notSupported) &&
(vflag_atom))
// if newton is off, perform reverse comm
if (!lmps_using_newton)
{
comm->reverse_comm_pair(this);
}
if ((vflag_atom) &&
(kim_model_support_for_particleVirial !=
KIM::SUPPORT_STATUS::notSupported))
{ // flip sign and order of virial if KIM is computing it
double tmp;
for (int i = 0; i < nall; ++i)
@ -266,9 +264,8 @@ void PairKIM::settings(int narg, char **arg)
++settings_call_count;
init_style_call_count = 0;
if (narg != 2) error->all(FLERR,"Illegal pair_style command");
// arg[0] is the virial handling option: "LAMMPSvirial" or "KIMvirial"
// arg[1] is the KIM Model name
if (narg != 1) error->all(FLERR,"Illegal pair_style command");
// arg[0] is the KIM Model name
lmps_using_molecular = (atom->molecular > 0);
@ -289,35 +286,18 @@ void PairKIM::settings(int narg, char **arg)
set_lmps_flags();
// set KIM Model name
int nmlen = strlen(arg[1]);
int nmlen = strlen(arg[0]);
if (kim_modelname != 0)
{
delete [] kim_modelname;
kim_modelname = 0;
}
kim_modelname = new char[nmlen+1];
strcpy(kim_modelname, arg[1]);
strcpy(kim_modelname, arg[0]);
// initialize KIM Model
kim_init();
// set virial handling
if (strcmp(arg[0],"KIMvirial") == 0)
{
if (kim_model_support_for_virial == KIM::SUPPORT_STATUS::notSupported)
no_virial_fdotr_compute = 0;
else
no_virial_fdotr_compute = 1;
}
else if (strcmp(arg[0],"LAMMPSvirial") == 0)
{
no_virial_fdotr_compute = 0;
}
else
{
error->all(FLERR,"Unrecognized virial argument in pair_style command");
}
return;
}
@ -458,13 +438,11 @@ void PairKIM::init_style()
if (half_list_hints[i])
{
neighbor->requests[irequest]->half = 1;
if (! lmps_using_newton) neighbor->requests[irequest]->newton = 2;
neighbor->requests[irequest]->full = 0;
}
else
{
neighbor->requests[irequest]->half = 0;
if (! lmps_using_newton) neighbor->requests[irequest]->newton = 0;
neighbor->requests[irequest]->full = 1;
}
if (padding_neighbor_hints[i])
@ -476,6 +454,9 @@ void PairKIM::init_style()
neighbor->requests[irequest]->ghost = 1;
}
// always want all owned/ghost pairs
neighbor->requests[irequest]->newton = 2;
// set cutoff
neighbor->requests[irequest]->cut = 1;
neighbor->requests[irequest]->cutoff
= kim_cutoff_values[i] + neighbor->skin;
@ -737,7 +718,6 @@ void PairKIM::kim_init()
error->all(FLERR,"KIM ModelCreate failed");
else {
if (!requestedUnitsAccepted) {
// @@@ error for now. Fix as needed
error->all(FLERR,"KIM Model did not accept the requested unit system");
}
@ -857,27 +837,6 @@ void PairKIM::set_argument_pointers()
&(vatom[0][0]));
}
// Set KIM pointer appropriately for virial
if (kim_model_support_for_virial == required)
{
kimerror = kimerror || pargs->SetArgumentPointer(partialVirial,
&(virial[0]));
}
else if ((kim_model_support_for_virial == optional) &&
(no_virial_fdotr_compute == 1) &&
(vflag_global))
{
kimerror = kimerror || pargs->SetArgumentPointer(partialVirial,
&(virial[0]));
}
else if (kim_model_support_for_virial == optional)
{
kimerror = kimerror || pargs->SetArgumentPointer(
partialVirial,
reinterpret_cast<double * const>(NULL));
}
if (kimerror)
{
error->all(FLERR,"Unable to set KIM argument pointers");
@ -966,15 +925,16 @@ void PairKIM::set_kim_model_has_flags()
kim_model_support_for_energy = supportStatus;
else if (computeArgumentName == partialForces)
kim_model_support_for_forces = supportStatus;
else if (computeArgumentName == partialVirial)
kim_model_support_for_virial = supportStatus;
else if (computeArgumentName == partialParticleEnergy)
kim_model_support_for_particleEnergy = supportStatus;
else if (computeArgumentName == partialParticleVirial)
kim_model_support_for_particleVirial = supportStatus;
else if (supportStatus == required)
{
error->all(FLERR,"KIM Model requires unsupported compute argument");
std::stringstream msg;
msg << "KIM Model requires unsupported compute argument: "
<< computeArgumentName.String();
error->all(FLERR, msg.str().c_str());
}
}
@ -986,12 +946,6 @@ void PairKIM::set_kim_model_has_flags()
error->warning(FLERR,"KIM Model does not provide `partialForce'; "
"Forces will be zero");
if (kim_model_support_for_virial == notSupported)
{
error->warning(FLERR,"KIM Model does not provide `partialVirial'. "
"pair_kim will always use `LAMMPSvirial' option.");
}
if (kim_model_support_for_particleEnergy == notSupported)
error->warning(FLERR,"KIM Model does not provide `partialParticleEnergy'; "
"energy per atom will be zero");

2
src/KIM/pair_kim.h
View File

@ -32,6 +32,7 @@ PairStyle(kim,PairKIM)
class KIM_API_model;
#include "pair.h"
#include "KIM_SimulatorHeaders.hpp"
#include <sstream>
namespace LAMMPS_NS {
@ -90,7 +91,6 @@ namespace LAMMPS_NS {
// values set in set_kim_model_has_flags(), called by kim_init()
KIM::SupportStatus kim_model_support_for_energy;
KIM::SupportStatus kim_model_support_for_forces;
KIM::SupportStatus kim_model_support_for_virial;
KIM::SupportStatus kim_model_support_for_particleEnergy;
KIM::SupportStatus kim_model_support_for_particleVirial;