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new examples/QM/LATTE dir with examples

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This commit is contained in:
Steve Plimpton
2022-07-27 13:17:18 -06:00
parent 925196a24f
commit 5904fa954e
23 changed files with 2826 additions and 73 deletions
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25
src/MDI/fix_mdi_qm.cpp
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@ -237,6 +237,7 @@ void FixMDIQM::init()
}
// send natoms, atom types or elements, and simulation box to engine
// confirm engine count of NATOMS is correct
// this will trigger setup of a new system
// subsequent calls in post_force() will be for same system until new init()
@ -245,36 +246,38 @@ void FixMDIQM::init()
int natoms_exists;
int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &natoms_exists);
if (ierr) error->all(FLERR, "MDI: >NATOMS command check");
if ( natoms_exists ) {
MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world);
if (natoms_exists) {
ierr = MDI_Send_command(">NATOMS", mdicomm);
if (ierr) error->all(FLERR, "MDI: >NATOMS command");
int n = static_cast<int> (atom->natoms);
ierr = MDI_Send(&n, 1, MDI_INT, mdicomm);
if (ierr) error->all(FLERR, "MDI: >NATOMS data");
} else { // confirm that the engine's NATOMS is correct
} else {
ierr = MDI_Send_command("<NATOMS", mdicomm);
if (ierr) error->all(FLERR, "MDI: <NATOMS command");
int n;
ierr = MDI_Recv(&n, 1, MDI_INT, mdicomm);
if (ierr) error->all(FLERR, "MDI: <NATOMS data");
if ( n != atom->natoms ) error->all(FLERR, "MDI: Engine has the wrong number of atoms, and does not support the >NATOMS command.");
MPI_Bcast(&n, 1, MPI_INT, 0, world);
if (n != atom->natoms) error->all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command");
}
int elements_exists;
int types_exists;
ierr = MDI_Check_command_exists("@DEFAULT", ">ELEMENTS", mdicomm, &elements_exists);
if (ierr) error->all(FLERR, "MDI: >ELEMENTS command check");
MPI_Bcast(&elements_exists, 1, MPI_INT, 0, world);
ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists);
if (ierr) error->all(FLERR, "MDI: >TYPES command check");
if ( elements && elements_exists ) {
send_elements();
} else if ( types_exists ) {
send_types();
}
MPI_Bcast(&types_exists, 1, MPI_INT, 0, world);
if (elements && elements_exists) send_elements();
else if (types_exists) send_types();
send_box();
}
@ -530,7 +533,9 @@ void FixMDIQM::send_box()
int celldispl_exists;
int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &celldispl_exists);
if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check");
if ( celldispl_exists ) {
MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world);
if (celldispl_exists) {
ierr = MDI_Send_command(">CELL_DISPL", mdicomm);
if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command");
cell[0] = domain->boxlo[0] * lmp2mdi_length;