From 1da6cda925a85c500bd9b96209966383ed295ab3 Mon Sep 17 00:00:00 2001
From: Hans Pabst <hans.pabst@intel.com>
Date: Tue, 21 May 2024 15:21:42 +0200
Subject: [PATCH] Improved mapping procs to node.

---
 config/cp2k/run.sh | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/config/cp2k/run.sh b/config/cp2k/run.sh
index c2c9184..940d5af 100755
--- a/config/cp2k/run.sh
+++ b/config/cp2k/run.sh
@@ -146,8 +146,7 @@ if [ "${I_MPI_ROOT}" ]; then
 else
   HOSTS=$(sed 's/^\(..*[^,]\),*$/\1/' <<<"${HOSTS}" | sed -e "s/,/:${NC},/g" -e "s/$/:${NC}/")
   MPIRUNFLAGS="${MPIRUNFLAGS} --report-bindings"
-  #MPIRUNFLAGS="${MPIRUNFLAGS} --map-by slot:PE=${NC}"
-  MPIRUNFLAGS="${MPIRUNFLAGS} --map-by ppr:${NRANKS}:node"
+  MPIRUNFLAGS="${MPIRUNFLAGS} --map-by ppr:$(((NRANKS+NS-1)/NS)):package:PE=$((NC/NRANKS))"
   ENVFLAG=-x
   ENVEQ='='
 fi