use new API to get access to intel fix
This commit is contained in:
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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");
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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);
|
||||
|
||||
|
||||
@ -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);
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
Reference in New Issue
Block a user