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restore support for triclinic cells with pppm/intel by calling the corresponding functions in PPPM in that case

This commit is contained in:
Axel Kohlmeyer 2020-03-13 16:01:00 -04:00
parent 4e525f1d56
commit 924629538f
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 33 additions and 22 deletions
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55
src/USER-INTEL/pppm_intel.cpp
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@ -60,7 +60,6 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
PPPMIntel::PPPMIntel(LAMMPS *lmp) : PPPM(lmp)
{
suffix_flag |= Suffix::INTEL;
triclinic_support = 0;
order = 7; //sets default stencil size to 7
@ -209,16 +208,23 @@ void PPPMIntel::compute_first(int eflag, int vflag)
// find grid points for all my particles
// map my particle charge onto my local 3d density grid
// optimized versions can only be used for orthogonal boxes
if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
particle_map<float,double>(fix->get_mixed_buffers());
make_rho<float,double>(fix->get_mixed_buffers());
} else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
particle_map<double,double>(fix->get_double_buffers());
make_rho<double,double>(fix->get_double_buffers());
if (triclinic) {
PPPM::particle_map();
PPPM::make_rho();
} else {
particle_map<float,float>(fix->get_single_buffers());
make_rho<float,float>(fix->get_single_buffers());
if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
particle_map<float,double>(fix->get_mixed_buffers());
make_rho<float,double>(fix->get_mixed_buffers());
} else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
particle_map<double,double>(fix->get_double_buffers());
make_rho<double,double>(fix->get_double_buffers());
} else {
particle_map<float,float>(fix->get_single_buffers());
make_rho<float,float>(fix->get_single_buffers());
}
}
// all procs communicate density values from their ghost cells
@ -259,21 +265,26 @@ void PPPMIntel::compute_second(int /*eflag*/, int /*vflag*/)
int i,j;
// calculate the force on my particles
// optimized versions can only be used for orthogonal boxes
if (differentiation_flag == 1) {
if (fix->precision() == FixIntel::PREC_MODE_MIXED)
fieldforce_ad<float,double>(fix->get_mixed_buffers());
else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
fieldforce_ad<double,double>(fix->get_double_buffers());
else
fieldforce_ad<float,float>(fix->get_single_buffers());
if (triclinic) {
PPPM::fieldforce();
} else {
if (fix->precision() == FixIntel::PREC_MODE_MIXED)
fieldforce_ik<float,double>(fix->get_mixed_buffers());
else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
fieldforce_ik<double,double>(fix->get_double_buffers());
else
fieldforce_ik<float,float>(fix->get_single_buffers());
if (differentiation_flag == 1) {
if (fix->precision() == FixIntel::PREC_MODE_MIXED)
fieldforce_ad<float,double>(fix->get_mixed_buffers());
else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
fieldforce_ad<double,double>(fix->get_double_buffers());
else
fieldforce_ad<float,float>(fix->get_single_buffers());
} else {
if (fix->precision() == FixIntel::PREC_MODE_MIXED)
fieldforce_ik<float,double>(fix->get_mixed_buffers());
else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
fieldforce_ik<double,double>(fix->get_double_buffers());
else
fieldforce_ik<float,float>(fix->get_single_buffers());
}
}
// extra per-atom energy/virial communication