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error exit if driver sends number of atoms. add comment why.

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This commit is contained in:
Axel Kohlmeyer
2021-06-08 10:23:19 -04:00
parent 8b0a063059
commit a32e682697
1 changed files with 5 additions and 2 deletions
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7
src/USER-MDI/fix_mdi_engine.cpp
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@ -228,9 +228,12 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
// respond to any driver command
if (strcmp(command, ">NATOMS") == 0) {
int mdi_natoms = 0;
ierr = MDI_Recv((char *) &mdi_natoms, 1, MDI_INT, mdicomm);
int64_t mdi_natoms = 0;
ierr = MDI_Recv((char *) &mdi_natoms, 1, MDI_INT64_T, mdicomm);
if (ierr != 0) error->all(FLERR, "MDI: Unable to receive number of atoms from driver");
error->all(FLERR, "MDI: '>NATOMS' driver command not (yet) supported");
// FIXME: to import the number of atoms, more steps than below are needed for LAMMPS.
// also a check for overflow is needed in case natoms is 32-bit
atom->natoms = mdi_natoms;
MPI_Bcast(&atom->natoms, 1, MPI_LMP_BIGINT, 0, world);