From b6abbba0f822eb454648c0f16d2f21e9c7bccd58 Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Thu, 3 Oct 2024 11:56:12 +0100 Subject: [PATCH] Added oversubscribe option to mpirun so we can run with many replicas --- PlumedToHTML/PlumedToHTML.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PlumedToHTML/PlumedToHTML.py b/PlumedToHTML/PlumedToHTML.py index 9b7b7cb..4d8a08c 100644 --- a/PlumedToHTML/PlumedToHTML.py +++ b/PlumedToHTML/PlumedToHTML.py @@ -88,7 +88,7 @@ def test_plumed( executible, filename, header=[], printjson=False, jsondir="./" ifile.close() cmd = [executible, 'driver', '--plumed', plumed_file, '--natoms', str(natoms), '--parse-only', '--kt', '2.49'] # Add everything to ensure we can run with replicas if needs be - if int(nreplicas)>1 : cmd = ['mpirun', '-np', str(nreplicas)] + cmd + ['--multi', str(nreplicas)] + if int(nreplicas)>1 : cmd = ['mpirun', '--oversubscribe', '-np', str(nreplicas)] + cmd + ['--multi', str(nreplicas)] if printjson : plumed_file = os.path.basename(filename) # Add the shortcutfile output if the user has asked for it