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refactor handling of pair/only flag for GPU and KOKKOS

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This commit is contained in:
Axel Kohlmeyer
2022-10-28 16:38:11 -04:00
parent e68b0b442e
commit e0181e8c46
6 changed files with 50 additions and 68 deletions
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13
src/GPU/fix_gpu.cpp
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@ -136,7 +136,6 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
double binsize = 0.0;
char *opencl_args = nullptr;
int block_pair = -1;
int pair_only_flag = 0;
int ocl_platform = -1;
char *device_type_flags = nullptr;
@ -194,7 +193,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
iarg += 2;
} else if (strcmp(arg[iarg],"pair/only") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
lmp->pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"ocl_args") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
@ -224,16 +223,6 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
if (force->newton_pair == 1 && _particle_split < 1)
error->all(FLERR,"Cannot use newton pair on for split less than 1 for now");
if (pair_only_flag) {
lmp->suffixp = lmp->suffix;
lmp->suffix = nullptr;
} else {
if (lmp->suffixp) {
lmp->suffix = lmp->suffixp;
lmp->suffixp = nullptr;
}
}
// pass params to GPU library
// change binsize default (0.0) to -1.0 used by GPU lib

19
src/KOKKOS/kokkos.cpp
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@ -374,7 +374,6 @@ void KokkosLMP::finalize()
void KokkosLMP::accelerator(int narg, char **arg)
{
int pair_only_flag = 0;
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"neigh") == 0) {
@ -493,7 +492,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"pair/only") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
lmp->pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"neigh/thread") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
@ -509,24 +508,12 @@ void KokkosLMP::accelerator(int narg, char **arg)
#ifdef LMP_KOKKOS_GPU
if (pair_only_flag) {
lmp->suffixp = lmp->suffix;
lmp->suffix = utils::strdup("kk/host");
} else {
// restore settings to regular suffix use, if previously, pair/only was used
if (lmp->suffixp) {
delete[] lmp->suffix;
lmp->suffix = lmp->suffixp;
lmp->suffixp = nullptr;
}
}
int nmpi = 0;
MPI_Comm_size(world,&nmpi);
// if "gpu/aware off" or "pair/only on", and "comm device", change to "comm no"
if ((!gpu_aware_flag && nmpi > 1) || pair_only_flag) {
if ((!gpu_aware_flag && nmpi > 1) || lmp->pair_only_flag) {
if (exchange_comm_classic == 0 && exchange_comm_on_host == 0) {
exchange_comm_classic = 1;
exchange_comm_changed = 1;
@ -555,7 +542,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
// if "gpu/aware on" and "pair/only off", and comm flags were changed previously, change them back
if (gpu_aware_flag && !pair_only_flag) {
if (gpu_aware_flag && !lmp->pair_only_flag) {
if (exchange_comm_changed) {
exchange_comm_classic = 0;
exchange_comm_changed = 0;

65
src/force.cpp
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@ -237,22 +237,13 @@ void Force::create_pair(const std::string &style, int trysuffix)
/* ----------------------------------------------------------------------
generate a pair class
if trysuffix = 1, try first with suffix1/2 appended
return sflag = 0 for no suffix added, 1 or 2 or 3 for suffix1/2/p added
special case: if suffixp exists only try suffixp, not suffix
return sflag = 0 for no suffix added, 1 or 2 for suffix1/2 added
------------------------------------------------------------------------- */
Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffixp) {
sflag = 3;
std::string estyle = style + "/" + lmp->suffixp;
if (pair_map->find(estyle) != pair_map->end()) {
PairCreator &pair_creator = (*pair_map)[estyle];
return pair_creator(lmp);
}
}
if (lmp->suffix && !lmp->suffixp) {
if (lmp->suffix) {
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
if (pair_map->find(estyle) != pair_map->end()) {
@ -347,6 +338,24 @@ void Force::create_bond(const std::string &style, int trysuffix)
bond_style = store_style(style, sflag);
}
// helper function to reduce redundant code.
static const char *pair_only_suffix(const char *suffix, int flag)
{
const char *mysuffix;
if (flag) {
#ifdef LMP_KOKKOS_GPU
if strmatch(suffix,"^kk") mysuffix = "kk/host";
else mysuffix = nullptr;
#else
mysuffix = nullptr;
#endif
} else {
mysuffix = suffix;
}
return mysuffix;
}
/* ----------------------------------------------------------------------
generate a bond class, fist with suffix appended
------------------------------------------------------------------------- */
@ -354,9 +363,10 @@ void Force::create_bond(const std::string &style, int trysuffix)
Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if (mysuffix) {
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
std::string estyle = style + "/" + mysuffix;
if (bond_map->find(estyle) != bond_map->end()) {
BondCreator &bond_creator = (*bond_map)[estyle];
return bond_creator(lmp);
@ -422,9 +432,10 @@ void Force::create_angle(const std::string &style, int trysuffix)
Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if (mysuffix) {
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
std::string estyle = style + "/" + mysuffix;
if (angle_map->find(estyle) != angle_map->end()) {
AngleCreator &angle_creator = (*angle_map)[estyle];
return angle_creator(lmp);
@ -490,9 +501,10 @@ void Force::create_dihedral(const std::string &style, int trysuffix)
Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if (mysuffix) {
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
std::string estyle = style + "/" + mysuffix;
if (dihedral_map->find(estyle) != dihedral_map->end()) {
DihedralCreator &dihedral_creator = (*dihedral_map)[estyle];
return dihedral_creator(lmp);
@ -558,9 +570,10 @@ void Force::create_improper(const std::string &style, int trysuffix)
Improper *Force::new_improper(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if (mysuffix) {
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
std::string estyle = style + "/" + mysuffix;
if (improper_map->find(estyle) != improper_map->end()) {
ImproperCreator &improper_creator = (*improper_map)[estyle];
return improper_creator(lmp);
@ -626,9 +639,10 @@ void Force::create_kspace(const std::string &style, int trysuffix)
KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if (mysuffix) {
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
std::string estyle = style + "/" + mysuffix;
if (kspace_map->find(estyle) != kspace_map->end()) {
KSpaceCreator &kspace_creator = (*kspace_map)[estyle];
return kspace_creator(lmp);
@ -676,19 +690,18 @@ KSpace *Force::kspace_match(const std::string &word, int exact)
/* ----------------------------------------------------------------------
store style name in str allocated here
if sflag = 0, no suffix
if sflag = 1/2/3, append suffix or suffix2 or suffixp to style
if sflag = 1/2, append suffix or suffix2 to style
------------------------------------------------------------------------- */
char *Force::store_style(const std::string &style, int sflag)
{
std::string estyle = style;
auto mystyle = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if (sflag == 1)
estyle += std::string("/") + lmp->suffix;
if ((sflag == 1) && mystyle)
estyle += std::string("/") + mystyle;
else if (sflag == 2)
estyle += std::string("/") + lmp->suffix2;
else if (sflag == 3)
estyle += std::string("/") + lmp->suffixp;
return utils::strdup(estyle);
}

5
src/input.cpp
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@ -1775,10 +1775,7 @@ void Input::pair_style()
int match = 0;
if (style == force->pair_style) match = 1;
if (!match && lmp->suffix_enable) {
if (lmp->suffixp)
if (style + "/" + lmp->suffixp == force->pair_style) match = 1;
if (lmp->suffix && !lmp->suffixp)
if (lmp->suffix)
if (style + "/" + lmp->suffix == force->pair_style) match = 1;
if (lmp->suffix2)

9
src/lammps.cpp
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@ -200,8 +200,9 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
int helpflag = 0;
int nonbufflag = 0;
suffix = suffix2 = suffixp = nullptr;
suffix = suffix2 = nullptr;
suffix_enable = 0;
pair_only_flag = 0;
if (arg) exename = arg[0];
else exename = nullptr;
packargs = nullptr;
@ -777,7 +778,6 @@ LAMMPS::~LAMMPS()
delete kokkos;
delete[] suffix;
delete[] suffix2;
delete[] suffixp;
// free the MPI comm created by -mpicolor cmdline arg processed in constructor
// it was passed to universe as if original universe world
@ -871,7 +871,6 @@ void LAMMPS::post_create()
// invoke any command-line package commands
if (num_package) {
if (suffixp) suffix=suffixp;
std::string str;
for (int i = 0; i < num_package; i++) {
str = "package";
@ -887,16 +886,13 @@ void LAMMPS::post_create()
}
input->one(str);
}
if (suffixp) suffix=nullptr;
}
// either suffix or suffixp will be set if suffix_enable = 1
// check that KOKKOS package classes were instantiated
// check that GPU, INTEL, OPENMP fixes were compiled with LAMMPS
// do not re-issue package command if already issued
if (suffix_enable) {
if (suffixp) suffix = suffixp;
if (strcmp(suffix,"gpu") == 0 && !modify->check_package("GPU"))
error->all(FLERR,"Using suffix gpu without GPU package installed");
@ -923,7 +919,6 @@ void LAMMPS::post_create()
if (strcmp(suffix2,"omp") == 0 && !(package_issued & Suffix::OMP))
input->one("package omp 0");
}
if (suffixp) suffix = nullptr;
}
}

3
src/lammps.h
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@ -58,8 +58,9 @@ class LAMMPS {
double initclock; // wall clock at instantiation
int skiprunflag; // 1 inserts timer command to skip run and minimize loops
char *suffix, *suffix2, *suffixp; // suffixes to add to input script style names
char *suffix, *suffix2; // suffixes to add to input script style names
int suffix_enable; // 1 if suffixes are enabled, 0 if disabled
int pair_only_flag; // 1 if only force field pair styles are accelerated, 0 if all
char *exename; // pointer to argv[0]
char ***packargs; // arguments for cmdline package commands