use new API to get access to intel fix

This commit is contained in:
Axel Kohlmeyer
2022-02-27 15:19:34 -05:00
parent 0ddefb3754
commit b76a7764fd
29 changed files with 58 additions and 143 deletions

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@ -317,11 +317,8 @@ void AngleCharmmIntel::init_style()
{
AngleCharmm::init_style();
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;

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@ -299,11 +299,8 @@ void AngleHarmonicIntel::init_style()
{
AngleHarmonic::init_style();
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;

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@ -277,11 +277,8 @@ void BondFENEIntel::init_style()
{
BondFENE::init_style();
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;

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@ -247,11 +247,8 @@ void BondHarmonicIntel::init_style()
{
BondHarmonic::init_style();
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;

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@ -905,11 +905,8 @@ void DihedralCharmmIntel::init_style()
{
DihedralCharmm::init_style();
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;

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@ -364,11 +364,8 @@ void DihedralFourierIntel::init_style()
{
DihedralFourier::init_style();
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;

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@ -359,11 +359,8 @@ void DihedralHarmonicIntel::init_style()
{
DihedralHarmonic::init_style();
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;

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@ -379,11 +379,8 @@ void DihedralOPLSIntel::init_style()
{
DihedralOPLS::init_style();
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;

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@ -396,11 +396,8 @@ void ImproperCvffIntel::eval(const int vflag,
void ImproperCvffIntel::init_style()
{
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;

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@ -349,11 +349,8 @@ void ImproperHarmonicIntel::eval(const int vflag,
void ImproperHarmonicIntel::init_style()
{
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;

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@ -30,11 +30,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NBinIntel::NBinIntel(LAMMPS *lmp) : NBinStandard(lmp) {
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
_fix = static_cast<FixIntel *>(modify->fix[ifix]);
_fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!_fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
_precision_mode = _fix->precision();
_atombin = nullptr;
_binpacked = nullptr;

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@ -30,11 +30,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalffullNewtonIntel::NPairHalffullNewtonIntel(LAMMPS *lmp) : NPair(lmp) {
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
_fix = static_cast<FixIntel *>(modify->fix[ifix]);
_fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!_fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
}
/* ----------------------------------------------------------------------

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@ -29,10 +29,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairIntel::NPairIntel(LAMMPS *lmp) : NPair(lmp) {
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,"The 'package intel' command is required for /intel styles");
_fix = static_cast<FixIntel *>(modify->fix[ifix]);
_fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!_fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_cop = _fix->coprocessor_number();
_off_map_stencil = 0;

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@ -32,11 +32,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairSkipIntel::NPairSkipIntel(LAMMPS *lmp) : NPair(lmp) {
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
_fix = static_cast<FixIntel *>(modify->fix[ifix]);
_fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!_fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
_inum_starts = new int[comm->nthreads];
_inum_counts = new int[comm->nthreads];
_full_props = 0;

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@ -186,11 +186,8 @@ void PairAIREBOIntel::init_style()
if (utils::strmatch(force->pair_style,"^hybrid"))
error->all(FLERR, "Cannot yet use airebo/intel with hybrid.");
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD

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@ -416,11 +416,8 @@ void PairBuckCoulCutIntel::init_style()
}
request->intel = 1;
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD

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@ -493,11 +493,8 @@ void PairBuckCoulLongIntel::init_style()
}
request->intel = 1;
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD

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@ -383,11 +383,8 @@ void PairBuckIntel::init_style()
}
request->intel = 1;
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD

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@ -492,11 +492,8 @@ void PairDPDIntel::init_style()
}
request->intel = 1;
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD

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@ -674,11 +674,8 @@ void PairEAMIntel::init_style()
}
request->intel = 1;
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD

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@ -897,11 +897,8 @@ void PairGayBerneIntel::init_style()
}
request->intel = 1;
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD

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@ -464,11 +464,8 @@ void PairLJCharmmCoulCharmmIntel::init_style()
}
request->intel = 1;
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD

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@ -529,11 +529,8 @@ void PairLJCharmmCoulLongIntel::init_style()
}
request->intel = 1;
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD

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@ -494,11 +494,8 @@ void PairLJCutCoulLongIntel::init_style()
}
request->intel = 1;
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD

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@ -400,11 +400,8 @@ void PairLJCutIntel::init_style()
}
request->intel = 1;
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD

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@ -1113,10 +1113,8 @@ void PairSWIntel::init_style()
map[0] = map[1];
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check(true);

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@ -412,11 +412,8 @@ void PairTersoffIntel::init_style()
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->intel = 1;
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
fix->pair_init_check();
fix->three_body_neighbor(1);

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@ -109,11 +109,8 @@ void PPPMDispIntel::init()
{
PPPMDisp::init();
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;

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@ -93,11 +93,8 @@ PPPMIntel::~PPPMIntel()
void PPPMIntel::init()
{
PPPM::init();
int ifix = modify->find_fix("package_intel");
if (ifix < 0)
error->all(FLERR,
"The 'package intel' command is required for /intel styles");
fix = static_cast<FixIntel *>(modify->fix[ifix]);
fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
#ifdef _LMP_INTEL_OFFLOAD
_use_base = 0;