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pass ID list to create_atoms from MDI

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This commit is contained in:
Steve Plimpton
2022-06-17 11:06:22 -06:00
parent db3363649a
commit 378511345a
2 changed files with 10 additions and 2 deletions
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1
src/MDI/fix_mdi_qm.cpp
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@ -316,6 +316,7 @@ void FixMDIQM::post_force(int vflag)
fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force;
}
// optionally add forces to owned atoms
// use atomID of local atoms to index into ordered buf3

11
src/MDI/mdi_engine.cpp
View File

@ -955,16 +955,23 @@ void MDIEngine::create_system()
lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
// invoke lib->create_atoms()
// create list of 1 to sys_natoms IDs
// optionally set charges if specified by ">CHARGES"
tagint* sys_ids;
memory->create(sys_ids, sys_natoms, "mdi:sys_ids");
for (int i = 0; i < sys_natoms; i++) sys_ids[i] = i+1;
if (flag_velocities)
lammps_create_atoms(lmp, sys_natoms, nullptr, sys_types, sys_coords, sys_velocities, nullptr,
lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, sys_velocities, nullptr,
1);
else
lammps_create_atoms(lmp, sys_natoms, nullptr, sys_types, sys_coords, nullptr, nullptr, 1);
lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, nullptr, nullptr, 1);
if (flag_charges) lammps_scatter_atoms(lmp, (char *) "q", 1, 1, sys_charges);
memory->destroy(sys_ids);
// new system
update->ntimestep = 0;