Fix multi-process HREMD coordinate reduce (#14)

Psivant · May 20, 2024 · 3ad78a1 · 3ad78a1
1 parent c72288a
commit 3ad78a1
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/femto/md/hremd.py b/femto/md/hremd.py
@@ -754,7 +754,7 @@ def run_hremd(
         mpi_comm.barrier()
 
         coords_dict = {i + replica_idx_offset: coord for i, coord in enumerate(coords)}
-        coords_dict = femto.md.utils.mpi.reduce_dict(coords_dict, mpi_comm, root=0)
+        coords_dict = femto.md.utils.mpi.reduce_dict(coords_dict, mpi_comm, root=None)
 
         final_coords = [coords_dict[replica_to_state_idx[i]] for i in range(n_states)]