From 2345a94941b80e8789269fab57293d0d90cfbfd7 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 29 Jul 2024 17:39:00 -0400 Subject: [PATCH] fix:fix LAMMPS MPI tests with mpi4py 4.0.0 Signed-off-by: Jinzhe Zeng --- source/lmp/tests/run_mpi_pair_deepmd.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/lmp/tests/run_mpi_pair_deepmd.py b/source/lmp/tests/run_mpi_pair_deepmd.py index b27774ce11..0c4291ab3a 100644 --- a/source/lmp/tests/run_mpi_pair_deepmd.py +++ b/source/lmp/tests/run_mpi_pair_deepmd.py @@ -54,8 +54,8 @@ ) lammps.pair_coeff("* *") lammps.run(0) -pe = lammps.eval("pe") if rank == 0: + pe = lammps.eval("pe") arr = [pe] np.savetxt(output, np.array(arr)) MPI.Finalize()