From 6007103fa63d3613548d455440a33405d5f653bb Mon Sep 17 00:00:00 2001
From: Jan Siwiec <jan.siwiec@vsb.cz>
Date: Mon, 7 Oct 2024 08:48:25 +0200
Subject: [PATCH] Update nwchem.md

---
 docs.it4i/software/chemistry/nwchem.md | 22 +++++++++++++---------
 1 file changed, 13 insertions(+), 9 deletions(-)

diff --git a/docs.it4i/software/chemistry/nwchem.md b/docs.it4i/software/chemistry/nwchem.md
index b351b3473..540731002 100644
--- a/docs.it4i/software/chemistry/nwchem.md
+++ b/docs.it4i/software/chemistry/nwchem.md
@@ -1,11 +1,11 @@
-!!!warning
-    This page has not been updated yet. The page does not reflect the transition from PBS to Slurm.
-
 # NWChem
 
 ## Introduction
 
-[NWChem][a] aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
+[NWChem][a] aims to provide its users with computational chemistry tools
+that are scalable both in their ability to treat large scientific computational chemistry problems efficiently,
+and in their use of available parallel computing resources
+from high-performance parallel supercomputers to conventional workstation clusters.
 
 ## Installed Versions
 
@@ -17,14 +17,18 @@ $ ml av NWChem
 
 ## Running
 
-NWChem is compiled for parallel MPI execution. A standard procedure for MPI jobs applies. A sample jobscript (for Karolina on 128 threads) using a sample input file [h2o.nw][1]:
+NWChem is compiled for parallel MPI execution.
+A standard procedure for MPI jobs applies.
+A sample jobscript (for Karolina on 128 threads) using a sample input file [h2o.nw][1]:
 
 ```bash
-#PBS -A IT4I-0-0
-#PBS -q qprod
-#PBS -l select=1:ncpus=128:mpiprocs=128
+#SBATCH --account=ACCOUNT_ID
+#SBATCH --partition=qcpu
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=128
+#SBATCH --cpus-per-task=1
 
-cd $PBS_O_WORKDIR
+cd $SLURM_SUBMIT_DIR
 ml NWChem/7.0.2-intel-2020a-Python-3.8.2-karolina
 mpirun nwchem h2o.nw
 ```
-- 
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