fixed parallel normal modes with PME

[alexxy/gromacs.git] / src / kernel / runner.c

diff --git a/src/kernel/runner.c b/src/kernel/runner.c
index 74f6a933ea273c666f91fa04c76ee7142ca7fbc6..285f926414975b4534105c5a4604986157677869 100644 (file)
--- a/src/kernel/runner.c
+++ b/src/kernel/runner.c
@@ -385,7 +385,7 @@ static int get_nthreads_mpi(const gmx_hw_info_t *hwinfo,
 
     if (inputrec->eI == eiNM || EI_TPI(inputrec->eI))
     {
-        /* Steps are divided over the nodes iso splitting the atoms */
+        /* Dims/steps are divided over the nodes iso splitting the atoms */
         min_atoms_per_mpi_thread = 0;
     }
     else
@@ -1312,7 +1312,8 @@ int mdrunner(gmx_hw_opt_t *hw_opt,
         cr->duty      = (DUTY_PP | DUTY_PME);
         npme_major    = 1;
         npme_minor    = 1;
-        if (!EI_TPI(inputrec->eI))
+        /* NM and TPI perform single node energy calculations in parallel */
+        if (!(inputrec->eI == eiNM || EI_TPI(inputrec->eI)))
         {
             npme_major = cr->nnodes;
         }