tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

limit to 1 processor per partition

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-03-13 04:15:16 -04:00
parent 8c9e1fe6a2
commit a1c0d93953
2 changed files with 8 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/REPLICA/fix_pimd_langevin_bosonic.cpp
View File

@ -86,10 +86,12 @@ FixPIMDBLangevin::FixPIMDBLangevin(LAMMPS *lmp, int narg, char **arg) :
}
method = PIMD;
size_vector = 6;
memory->create(f_tag_order, nbosons, 3, "FixPIMDBLangevin:f_tag_order");
if (cmode != SINGLE_PROC)
error->universe_all(FLERR,
fmt::format("Fix {} only supports a single processor per bead", style));
}
/* ---------------------------------------------------------------------- */

4
src/REPLICA/fix_pimd_nvt_bosonic.cpp
View File

@ -26,6 +26,7 @@
#include "bosonic_exchange.h"
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "universe.h"
@ -46,6 +47,9 @@ FixPIMDBNVT::FixPIMDBNVT(LAMMPS *lmp, int narg, char **arg) : FixPIMDNVT(lmp, na
error->universe_all(FLERR,
"Method not supported in fix pimdb/nvt; only methods PIMD and NMPIMD");
}
if (comm->nprocs != 1)
error->universe_all(FLERR,
fmt::format("Fix {} only supports a single processor per bead", style));
}
/* ---------------------------------------------------------------------- */