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Merge pull request #2862 from akohlmey/intel-set_ntypes-consistent

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Make ForceConst::set_ntypes() more robust and fix related bug in pair style sw/intel
This commit is contained in:
Axel Kohlmeyer
2021-08-05 11:50:50 -04:00
committed by GitHub
parent 50c476b6af 37ca6a8e0b
commit c23dc22a3e
12 changed files with 83 additions and 85 deletions
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11
src/INTEL/pair_buck_coul_cut_intel.cpp
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@ -504,7 +504,8 @@ void PairBuckCoulCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
const int ntable,
Memory *memory,
const int cop) {
if ((ntypes != _ntypes || ntable != _ntable)) {
if (memory != nullptr) _memory = memory;
if ((ntypes != _ntypes) || (ntable != _ntable)) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
@ -526,13 +527,12 @@ void PairBuckCoulCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
_memory->destroy(c_force);
_memory->destroy(c_energy);
_memory->destroy(c_cut);
}
if (ntypes > 0) {
_cop = cop;
memory->create(c_force,ntypes,ntypes,"fc.c_force");
memory->create(c_energy,ntypes,ntypes,"fc.c_energy");
memory->create(c_cut,ntypes,ntypes,"fc.c_cut");
_memory->create(c_force,ntypes,ntypes,"fc.c_force");
_memory->create(c_energy,ntypes,ntypes,"fc.c_energy");
_memory->create(c_cut,ntypes,ntypes,"fc.c_cut");
#ifdef _LMP_INTEL_OFFLOAD
@ -558,5 +558,4 @@ void PairBuckCoulCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
_ntypes=ntypes;
_ntable=ntable;
_memory=memory;
}

20
src/INTEL/pair_buck_coul_long_intel.cpp
View File

@ -615,7 +615,8 @@ void PairBuckCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
const int ntable,
Memory *memory,
const int cop) {
if ((ntypes != _ntypes || ntable != _ntable)) {
if (memory != nullptr) _memory = memory;
if ((ntypes != _ntypes) || (ntable != _ntable)) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
@ -652,14 +653,14 @@ void PairBuckCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
if (ntypes > 0) {
_cop = cop;
memory->create(c_force,ntypes,ntypes,"fc.c_force");
memory->create(c_energy,ntypes,ntypes,"fc.c_energy");
memory->create(rho_inv,ntypes,ntypes,"fc.rho_inv");
memory->create(table,ntable,"pair:fc.table");
memory->create(etable,ntable,"pair:fc.etable");
memory->create(detable,ntable,"pair:fc.detable");
memory->create(ctable,ntable,"pair:fc.ctable");
memory->create(dctable,ntable,"pair:fc.dctable");
_memory->create(c_force,ntypes,ntypes,"fc.c_force");
_memory->create(c_energy,ntypes,ntypes,"fc.c_energy");
_memory->create(rho_inv,ntypes,ntypes,"fc.rho_inv");
_memory->create(table,ntable,"pair:fc.table");
_memory->create(etable,ntable,"pair:fc.etable");
_memory->create(detable,ntable,"pair:fc.detable");
_memory->create(ctable,ntable,"pair:fc.ctable");
_memory->create(dctable,ntable,"pair:fc.dctable");
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
@ -692,7 +693,6 @@ void PairBuckCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
_ntypes=ntypes;
_ntable=ntable;
_memory=memory;
}

7
src/INTEL/pair_buck_intel.cpp
View File

@ -455,6 +455,7 @@ template <class flt_t>
void PairBuckIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
Memory *memory,
const int cop) {
if (memory != nullptr) _memory = memory;
if ((ntypes != _ntypes )) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
@ -477,9 +478,8 @@ void PairBuckIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
if (ntypes > 0) {
_cop = cop;
memory->create(c_force,ntypes,ntypes,"fc.c_force");
memory->create(c_energy,ntypes,ntypes,"fc.c_energy");
_memory->create(c_force,ntypes,ntypes,"fc.c_force");
_memory->create(c_energy,ntypes,ntypes,"fc.c_energy");
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
@ -499,7 +499,6 @@ void PairBuckIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
}
_ntypes=ntypes;
_memory=memory;
}

8
src/INTEL/pair_dpd_intel.cpp
View File

@ -558,6 +558,7 @@ void PairDPDIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
const int max_nbors,
Memory *memory,
const int cop) {
if (memory != nullptr) _memory = memory;
if (ntypes != _ntypes) {
if (_ntypes > 0) {
_memory->destroy(param);
@ -566,15 +567,14 @@ void PairDPDIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
if (ntypes > 0) {
_cop = cop;
memory->create(param,ntypes,ntypes,"fc.param");
memory->create(rand_buffer_thread, nthreads, max_nbors,
_memory->create(param,ntypes,ntypes,"fc.param");
_memory->create(rand_buffer_thread, nthreads, max_nbors,
"fc.rand_buffer_thread");
memory->create(rngi,nthreads,"fc.param");
_memory->create(rngi,nthreads,"fc.param");
for (int i = 0; i < nthreads; i++) rngi[i] = max_nbors;
}
}
_ntypes = ntypes;
_memory = memory;
}
/* ----------------------------------------------------------------------

16
src/INTEL/pair_eam_intel.cpp
View File

@ -781,7 +781,8 @@ void PairEAMIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
const int nr, const int nrho,
Memory *memory,
const int cop) {
if (ntypes != _ntypes || nr + 1 > _nr || nrho + 1 > _nrho) {
if (memory != nullptr) _memory = memory;
if ((ntypes != _ntypes) || (nr + 1 > _nr) || (nrho + 1 > _nrho)) {
if (_ntypes > 0) {
_memory->destroy(rhor_spline_f);
_memory->destroy(rhor_spline_e);
@ -794,18 +795,17 @@ void PairEAMIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
_cop = cop;
_nr = nr + 1;
IP_PRE_edge_align(_nr, sizeof(flt_t));
memory->create(rhor_spline_f,ntypes*ntypes*_nr,"fc.rhor_spline_f");
memory->create(rhor_spline_e,ntypes*ntypes*_nr,"fc.rhor_spline_e");
memory->create(z2r_spline_t,ntypes*ntypes*_nr,"fc.z2r_spline_t");
_memory->create(rhor_spline_f,ntypes*ntypes*_nr,"fc.rhor_spline_f");
_memory->create(rhor_spline_e,ntypes*ntypes*_nr,"fc.rhor_spline_e");
_memory->create(z2r_spline_t,ntypes*ntypes*_nr,"fc.z2r_spline_t");
_nrho = nrho + 1;
IP_PRE_edge_align(_nrho, sizeof(flt_t));
memory->create(frho_spline_f,ntypes*_nrho,"fc.frho_spline_f");
memory->create(frho_spline_e,ntypes*_nrho,"fc.frho_spline_e");
memory->create(scale_f,ntypes,ntypes,"fc.scale_f");
_memory->create(frho_spline_f,ntypes*_nrho,"fc.frho_spline_f");
_memory->create(frho_spline_e,ntypes*_nrho,"fc.frho_spline_e");
_memory->create(scale_f,ntypes,ntypes,"fc.scale_f");
}
}
_ntypes = ntypes;
_memory = memory;
}
/* ---------------------------------------------------------------------- */

20
src/INTEL/pair_gayberne_intel.cpp
View File

@ -990,6 +990,7 @@ void PairGayBerneIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
const int nthreads,
Memory *memory,
const int cop) {
if (memory != nullptr) _memory = memory;
if (ntypes != _ntypes) {
if (_ntypes > 0) {
fc_packed3 *oic = ic;
@ -1029,15 +1030,15 @@ void PairGayBerneIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
if (ntypes > 0) {
_cop = cop;
memory->create(ijc, ntypes, ntypes, "fc.ijc");
memory->create(lj34, ntypes, ntypes, "fc.lj34");
memory->create(ic, ntypes, "fc.ic");
memory->create(rsq_form, nthreads, one_length, "rsq_form");
memory->create(delx_form, nthreads, one_length, "delx_form");
memory->create(dely_form, nthreads, one_length, "dely_form");
memory->create(delz_form, nthreads, one_length, "delz_form");
memory->create(jtype_form, nthreads, one_length, "jtype_form");
memory->create(jlist_form, nthreads, one_length, "jlist_form");
_memory->create(ijc, ntypes, ntypes, "fc.ijc");
_memory->create(lj34, ntypes, ntypes, "fc.lj34");
_memory->create(ic, ntypes, "fc.ic");
_memory->create(rsq_form, nthreads, one_length, "rsq_form");
_memory->create(delx_form, nthreads, one_length, "delx_form");
_memory->create(dely_form, nthreads, one_length, "dely_form");
_memory->create(delz_form, nthreads, one_length, "delz_form");
_memory->create(jtype_form, nthreads, one_length, "jtype_form");
_memory->create(jlist_form, nthreads, one_length, "jlist_form");
for (int zn = 0; zn < nthreads; zn++)
for (int zo = 0; zo < one_length; zo++) {
@ -1082,5 +1083,4 @@ void PairGayBerneIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
}
_ntypes = ntypes;
_memory = memory;
}

6
src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
View File

@ -559,6 +559,7 @@ void PairLJCharmmCoulCharmmIntel::pack_force_const(ForceConst<flt_t> &fc,
template <class flt_t>
void PairLJCharmmCoulCharmmIntel::ForceConst<flt_t>::set_ntypes(
const int ntypes, Memory *memory, const int cop) {
if (memory != nullptr) _memory = memory;
if (ntypes != _ntypes) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
@ -579,8 +580,8 @@ void PairLJCharmmCoulCharmmIntel::ForceConst<flt_t>::set_ntypes(
}
if (ntypes > 0) {
_cop = cop;
memory->create(cutsq,ntypes,ntypes,"fc.cutsq");
memory->create(lj,ntypes,ntypes,"fc.lj");
_memory->create(cutsq,ntypes,ntypes,"fc.cutsq");
_memory->create(lj,ntypes,ntypes,"fc.lj");
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
@ -599,5 +600,4 @@ void PairLJCharmmCoulCharmmIntel::ForceConst<flt_t>::set_ntypes(
}
}
_ntypes=ntypes;
_memory=memory;
}

18
src/INTEL/pair_lj_charmm_coul_long_intel.cpp
View File

@ -654,7 +654,8 @@ void PairLJCharmmCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
const int ntable,
Memory *memory,
const int cop) {
if ((ntypes != _ntypes || ntable != _ntable)) {
if (memory != nullptr) _memory = memory;
if ((ntypes != _ntypes) || (ntable != _ntable)) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
@ -688,13 +689,13 @@ void PairLJCharmmCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
if (ntypes > 0) {
_cop = cop;
memory->create(cutsq,ntypes,ntypes,"fc.cutsq");
memory->create(lj,ntypes,ntypes,"fc.lj");
memory->create(table,ntable,"pair:fc.table");
memory->create(etable,ntable,"pair:fc.etable");
memory->create(detable,ntable,"pair:fc.detable");
memory->create(ctable,ntable,"pair:fc.ctable");
memory->create(dctable,ntable,"pair:fc.dctable");
_memory->create(cutsq,ntypes,ntypes,"fc.cutsq");
_memory->create(lj,ntypes,ntypes,"fc.lj");
_memory->create(table,ntable,"pair:fc.table");
_memory->create(etable,ntable,"pair:fc.etable");
_memory->create(detable,ntable,"pair:fc.detable");
_memory->create(ctable,ntable,"pair:fc.ctable");
_memory->create(dctable,ntable,"pair:fc.dctable");
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
@ -724,5 +725,4 @@ void PairLJCharmmCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
_ntypes=ntypes;
_ntable=ntable;
_memory=memory;
}

18
src/INTEL/pair_lj_cut_coul_long_intel.cpp
View File

@ -610,7 +610,8 @@ void PairLJCutCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
const int ntable,
Memory *memory,
const int cop) {
if ((ntypes != _ntypes || ntable != _ntable)) {
if (memory != nullptr) _memory = memory;
if ((ntypes != _ntypes) || (ntable != _ntable)) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
@ -644,13 +645,13 @@ void PairLJCutCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
if (ntypes > 0) {
_cop = cop;
memory->create(c_force,ntypes,ntypes,"fc.c_force");
memory->create(c_energy,ntypes,ntypes,"fc.c_energy");
memory->create(table,ntable,"pair:fc.table");
memory->create(etable,ntable,"pair:fc.etable");
memory->create(detable,ntable,"pair:fc.detable");
memory->create(ctable,ntable,"pair:fc.ctable");
memory->create(dctable,ntable,"pair:fc.dctable");
_memory->create(c_force,ntypes,ntypes,"fc.c_force");
_memory->create(c_energy,ntypes,ntypes,"fc.c_energy");
_memory->create(table,ntable,"pair:fc.table");
_memory->create(etable,ntable,"pair:fc.etable");
_memory->create(detable,ntable,"pair:fc.detable");
_memory->create(ctable,ntable,"pair:fc.ctable");
_memory->create(dctable,ntable,"pair:fc.dctable");
#ifdef _LMP_INTEL_OFFLOAD
flt_t * ospecial_lj = special_lj;
@ -681,5 +682,4 @@ void PairLJCutCoulLongIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
_ntypes=ntypes;
_ntable=ntable;
_memory=memory;
}

6
src/INTEL/pair_lj_cut_intel.cpp
View File

@ -471,6 +471,7 @@ template <class flt_t>
void PairLJCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
Memory *memory,
const int cop) {
if (memory != nullptr) _memory = memory;
if (ntypes != _ntypes) {
if (_ntypes > 0) {
_memory->destroy(ljc12o);
@ -478,10 +479,9 @@ void PairLJCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
if (ntypes > 0) {
_cop = cop;
memory->create(ljc12o,ntypes,ntypes,"fc.c12o");
memory->create(lj34,ntypes,ntypes,"fc.lj34");
_memory->create(ljc12o,ntypes,ntypes,"fc.c12o");
_memory->create(lj34,ntypes,ntypes,"fc.lj34");
}
}
_ntypes = ntypes;
_memory = memory;
}

22
src/INTEL/pair_sw_intel.cpp
View File

@ -1277,6 +1277,7 @@ template <class flt_t>
void PairSWIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
Memory *memory,
const int cop) {
if (memory != nullptr) _memory = memory;
if (ntypes != _ntypes) {
if (_ntypes > 0) {
fc_packed0 *op2 = p2[0];
@ -1293,19 +1294,19 @@ void PairSWIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
#endif
memory->destroy(p2);
memory->destroy(p2f);
memory->destroy(p2f2);
memory->destroy(p2e);
memory->destroy(p3);
_memory->destroy(p2);
_memory->destroy(p2f);
_memory->destroy(p2f2);
_memory->destroy(p2e);
_memory->destroy(p3);
}
if (ntypes > 0) {
_cop = cop;
memory->create(p2,ntypes,ntypes,"fc.p2");
memory->create(p2f,ntypes,ntypes,"fc.p2f");
memory->create(p2f2,ntypes,ntypes,"fc.p2f2");
memory->create(p2e,ntypes,ntypes,"fc.p2e");
memory->create(p3,ntypes,ntypes,ntypes,"fc.p3");
_memory->create(p2,ntypes,ntypes,"fc.p2");
_memory->create(p2f,ntypes,ntypes,"fc.p2f");
_memory->create(p2f2,ntypes,ntypes,"fc.p2f2");
_memory->create(p2e,ntypes,ntypes,"fc.p2e");
_memory->create(p3,ntypes,ntypes,ntypes,"fc.p3");
#ifdef _LMP_INTEL_OFFLOAD
fc_packed0 *op2 = p2[0];
@ -1325,5 +1326,4 @@ void PairSWIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
}
_ntypes = ntypes;
_memory = memory;
}

16
src/INTEL/pair_tersoff_intel.cpp
View File

@ -550,6 +550,7 @@ template <class flt_t>
void PairTersoffIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
Memory *memory,
const int cop) {
if (memory != nullptr) _memory = memory;
if ((ntypes != _ntypes)) {
if (_ntypes > 0) {
#ifdef _LMP_INTEL_OFFLOAD
@ -581,13 +582,13 @@ void PairTersoffIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
_cop = cop;
size_t VL = 512 / 8 / sizeof(flt_t);
int ntypes_pad = ntypes + VL - ntypes % VL;
memory->create(c_first_loop,ntypes,ntypes,"fc.c_first_loop");
memory->create(c_second_loop,ntypes,ntypes,"fc.c_second_loop");
memory->create(c_cutoff_outer,ntypes,ntypes,"fc.c_cutoff_outer");
memory->create(c_inner_loop,ntypes,ntypes,ntypes,"fc.c_inner_loop");
memory->create(c_cutoff_inner,ntypes,ntypes,ntypes_pad,"fc.c_cutoff_inner");
memory->create(c_inner,ntypes,ntypes,ntypes,"fc.c_inner");
memory->create(c_outer,ntypes,ntypes,"fc.c_outer");
_memory->create(c_first_loop,ntypes,ntypes,"fc.c_first_loop");
_memory->create(c_second_loop,ntypes,ntypes,"fc.c_second_loop");
_memory->create(c_cutoff_outer,ntypes,ntypes,"fc.c_cutoff_outer");
_memory->create(c_inner_loop,ntypes,ntypes,ntypes,"fc.c_inner_loop");
_memory->create(c_cutoff_inner,ntypes,ntypes,ntypes_pad,"fc.c_cutoff_inner");
_memory->create(c_inner,ntypes,ntypes,ntypes,"fc.c_inner");
_memory->create(c_outer,ntypes,ntypes,"fc.c_outer");
#ifdef _LMP_INTEL_OFFLOAD
c_first_loop_t * oc_first_loop = c_first_loop[0];
c_second_loop_t * oc_second_loop = c_second_loop[0];
@ -614,7 +615,6 @@ void PairTersoffIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
}
}
_ntypes=ntypes;
_memory=memory;
}
#ifdef _LMP_INTEL_OFFLOAD