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disallow GPU neighbor list with hybrid pair styles (which has still problems)

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This commit is contained in:
Axel Kohlmeyer
2021-08-29 17:57:30 -04:00
parent 39d8b239ff
commit 664a07a3fe
1 changed files with 14 additions and 11 deletions
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25
src/GPU/fix_gpu.cpp
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@ -13,25 +13,26 @@
------------------------------------------------------------------------- */
#include "fix_gpu.h"
#include <cstring>
#include "atom.h"
#include "citeme.h"
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "gpu_extra.h"
#include "input.h"
#include "modify.h"
#include "neighbor.h"
#include "pair.h"
#include "pair_hybrid.h"
#include "pair_hybrid_overlay.h"
#include "respa.h"
#include "input.h"
#include "timer.h"
#include "modify.h"
#include "update.h"
#include "domain.h"
#include "universe.h"
#include "gpu_extra.h"
#include "neighbor.h"
#include "citeme.h"
#include "error.h"
#include "update.h"
#include <cstring>
#if (LAL_USE_OMP == 1)
#include <omp.h>
@ -275,12 +276,15 @@ void FixGPU::init()
error->warning(FLERR,"Using package gpu without any pair style defined");
// make sure fdotr virial is not accumulated multiple times
// also disallow GPU neighbor lists for hybrid styles
if (force->pair_match("^hybrid",0) != nullptr) {
PairHybrid *hybrid = (PairHybrid *) force->pair;
for (int i = 0; i < hybrid->nstyles; i++)
if (!utils::strmatch(hybrid->keywords[i],"/gpu$"))
force->pair->no_virial_fdotr_compute = 1;
if (_gpu_mode != GPU_FORCE)
error->all(FLERR, "Must not use GPU neighbor lists with hybrid pair style");
}
// rRESPA support
@ -295,8 +299,7 @@ void FixGPU::setup(int vflag)
{
if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
if (neighbor->exclude_setting() != 0)
error->all(FLERR,
"Cannot use neigh_modify exclude with GPU neighbor builds");
error->all(FLERR, "Cannot use neigh_modify exclude with GPU neighbor builds");
if (utils::strmatch(update->integrate_style,"^verlet")) post_force(vflag);
else {