ICODE-ADC/lammps
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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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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;
}
}