ICODE-ADC/lammps
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This commit is contained in:
Axel Kohlmeyer
2022-04-14 17:28:05 -04:00
parent 64b1c45a49
commit e66fb6a1c1
2 changed files with 12 additions and 11 deletions
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14
src/MDI/fix_mdi_aimd.cpp
View File

@ -110,24 +110,22 @@ int FixMDIAimd::setmask()
void FixMDIAimd::init()
{
if (mdicomm != MDI_COMM_NULL) return;
// one-time auto-detect whether engine is stand-alone code or plugin library
// also initializes mdicomm
// plugin = 0/1 for engine = stand-alone code vs plugin library
MDI_Get_communicator(&mdicomm,0);
MDI_Get_communicator(&mdicomm, 0);
if (mdicomm == MDI_COMM_NULL) {
if (mdicomm == MDI_COMM_NULL) {
plugin = 0;
MDI_Accept_communicator(&mdicomm);
if (mdicomm == MDI_COMM_NULL)
error->all(FLERR,"MDI unable to connect to stand-alone engine");
if (mdicomm == MDI_COMM_NULL) error->all(FLERR, "MDI unable to connect to stand-alone engine");
} else {
plugin = 1;
int method;
MDI_Get_method(&method,mdicomm);
if (method != MDI_PLUGIN)
error->all(FLERR,"MDI internal error for plugin engine");
MDI_Get_method(&method, mdicomm);
if (method != MDI_PLUGIN) error->all(FLERR, "MDI internal error for plugin engine");
}
}

9
src/MDI/mdi_engine.cpp
View File

@ -601,7 +601,8 @@ void MDIEngine::mdi_md()
// delete the instance before this method returns
modify->add_fix("MDI_ENGINE_INTERNAL all MDI/ENGINE");
FixMDIEngine *mdi_fix = dynamic_cast<FixMDIEngine *>( modify->get_fix_by_id("MDI_ENGINE_INTERNAL"));
FixMDIEngine *mdi_fix =
dynamic_cast<FixMDIEngine *>(modify->get_fix_by_id("MDI_ENGINE_INTERNAL"));
mdi_fix->mdi_engine = this;
// initialize LAMMPS and setup() the simulation
@ -723,7 +724,8 @@ void MDIEngine::mdi_optg()
// delete the instance before this method returns
modify->add_fix("MDI_ENGINE_INTERNAL all MDI/ENGINE");
FixMDIEngine *mdi_fix = dynamic_cast<FixMDIEngine *>( modify->get_fix_by_id("MDI_ENGINE_INTERNAL"));
FixMDIEngine *mdi_fix =
dynamic_cast<FixMDIEngine *>(modify->get_fix_by_id("MDI_ENGINE_INTERNAL"));
mdi_fix->mdi_engine = this;
// initialize LAMMPS and setup() the simulation
@ -956,7 +958,8 @@ void MDIEngine::create_system()
// optionally set charges if specified by ">CHARGES"
if (flag_velocities)
lammps_create_atoms(lmp, sys_natoms, nullptr, sys_types, sys_coords, sys_velocities, nullptr, 1);
lammps_create_atoms(lmp, sys_natoms, nullptr, sys_types, sys_coords, sys_velocities, nullptr,
1);
else
lammps_create_atoms(lmp, sys_natoms, nullptr, sys_types, sys_coords, nullptr, nullptr, 1);