From efccf85ac9f1a4adce4b3e7f4978b21343e14f08 Mon Sep 17 00:00:00 2001 From: Jan Siwiec <jan.siwiec@vsb.cz> Date: Wed, 15 Apr 2020 08:54:41 +0200 Subject: [PATCH] Update nwchem.md --- docs.it4i/software/chemistry/nwchem.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs.it4i/software/chemistry/nwchem.md b/docs.it4i/software/chemistry/nwchem.md index cdedeb684..043b354f2 100644 --- a/docs.it4i/software/chemistry/nwchem.md +++ b/docs.it4i/software/chemistry/nwchem.md @@ -14,7 +14,7 @@ $ ml av NWChem ## Running -NWChem is compiled for parallel MPI execution. A standard procedure for MPI jobs applies. Sample jobscript (for Salomon on 24 threads): +NWChem is compiled for parallel MPI execution. A standard procedure for MPI jobs applies. A sample jobscript (for Salomon on 24 threads): ```bash #PBS -A IT4I-0-0 @@ -31,7 +31,7 @@ mpirun nwchem h2o.nw Refer to [the documentation][b] and set the following directives in the input file: * MEMORY : controls the amount of memory NWChem will use -* SCRATCH_DIR : set this to a directory in [SCRATCH filesystem - Salomon][1] (or run the calculation completely in a scratch directory). For certain calculations, it might be advisable to reduce I/O by forcing "direct" mode, e.g. "scf direct" +* SCRATCH_DIR : set this to a directory in [SCRATCH filesystem - Salomon][1] (or run the calculation completely in a scratch directory). For certain calculations, it might be advisable to reduce I/O by forcing the `direct` mode, e.g. `scf direct` [1]: ../../salomon/storage.md -- GitLab