ICODE-ADC/lammps
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handle the case of using -pk pair/only on

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This commit is contained in:
Axel Kohlmeyer
2022-10-08 10:33:08 -04:00
parent 7c9666798e
commit 5582dbc3d3
2 changed files with 13 additions and 11 deletions
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2
src/input.cpp
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@ -831,7 +831,7 @@ int Input::execute_command()
// try suffixed version first
std::string mycmd = command;
if (lmp->suffix_enable) {
if (lmp->suffix_enable && lmp->suffix) {
mycmd = command + std::string("/") + lmp->suffix;
if (command_map->find(mycmd) == command_map->end()) {
if (lmp->suffix2) {

22
src/lammps.cpp
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@ -860,7 +860,7 @@ void LAMMPS::post_create()
if (skiprunflag) input->one("timer timeout 0 every 1");
// Don't unnecessarily reissue a package command via suffix
int package_issued = 0;
int package_issued = Suffix::NONE;
// default package command triggered by "-k on"
@ -886,27 +886,30 @@ void LAMMPS::post_create()
}
}
// suffix will always be set if suffix_enable = 1
// 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) {
const char *mysuffix = suffix;
if (suffixp) mysuffix = suffixp;
if (strcmp(suffix,"gpu") == 0 && !modify->check_package("GPU"))
if (strcmp(mysuffix,"gpu") == 0 && !modify->check_package("GPU"))
error->all(FLERR,"Using suffix gpu without GPU package installed");
if (strcmp(suffix,"intel") == 0 && !modify->check_package("INTEL"))
if (strcmp(mysuffix,"intel") == 0 && !modify->check_package("INTEL"))
error->all(FLERR,"Using suffix intel without INTEL package installed");
if (strcmp(suffix,"kk") == 0 &&
if (strcmp(mysuffix,"kk") == 0 &&
(kokkos == nullptr || kokkos->kokkos_exists == 0))
error->all(FLERR,"Using suffix kk without KOKKOS package enabled");
if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP"))
if (strcmp(mysuffix,"omp") == 0 && !modify->check_package("OMP"))
error->all(FLERR,"Using suffix omp without OPENMP package installed");
if (strcmp(suffix,"gpu") == 0 && !(package_issued & Suffix::GPU))
if (strcmp(mysuffix,"gpu") == 0 && !(package_issued & Suffix::GPU))
input->one("package gpu 0");
if (strcmp(suffix,"intel") == 0 && !(package_issued & Suffix::INTEL))
if (strcmp(mysuffix,"intel") == 0 && !(package_issued & Suffix::INTEL))
input->one("package intel 1");
if (strcmp(suffix,"omp") == 0 && !(package_issued & Suffix::OMP))
if (strcmp(mysuffix,"omp") == 0 && !(package_issued & Suffix::OMP))
input->one("package omp 0");
if (suffix2) {
@ -1217,7 +1220,6 @@ void _noopt LAMMPS::help()
"-var varname value : set index style variable (-v)\n\n",
exename);
print_config(fp);
fprintf(fp,"List of individual style options included in this LAMMPS executable\n\n");