From cc95430e060391a3035d2ec882bff0de2579a7c5 Mon Sep 17 00:00:00 2001 From: Wirawan Purwanto Date: Tue, 20 Apr 2021 00:29:57 -0400 Subject: [PATCH] * Added lmod module for OPENIB-based nwchem installation on Wahab. --- wahab/builds/nwchem/lmod/7.0.0-ib.lua | 32 +++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) create mode 100644 wahab/builds/nwchem/lmod/7.0.0-ib.lua diff --git a/wahab/builds/nwchem/lmod/7.0.0-ib.lua b/wahab/builds/nwchem/lmod/7.0.0-ib.lua new file mode 100644 index 0000000..989a1c9 --- /dev/null +++ b/wahab/builds/nwchem/lmod/7.0.0-ib.lua @@ -0,0 +1,32 @@ +-- -*- lua -*- + +whatis([[Name : NWChem]]) +whatis([[Version : 7.0.0-ib]]) +whatis([[Short description : NWChem (OPENIB, non-containerized)]]) + + +help([[ +NWChem computational chemistry software suite. +Built with ARMCI_NETWORK=OPENIB, gcc, OpenMPI 3.1.4. +This version is NOT containerized. +]]) + +prereq("openmpi") + +local nwchem_root = "/shared/apps/manual/nwchem/7.0.0" +local nwchem_data_root = nwchem_root .. "/data" +local nwchem_bin_root = nwchem_root .. "/gcc7.3-openmpi3.1.4/LINUX64.OPENIB.internalblas" + +setenv("NWCHEM_ROOT", nwchem_bin_root) +setenv("NWCHEM_DATA_ROOT", nwchem_data_root) +prepend_path("PATH", nwchem_bin_root .. "/bin", ":") +-- prepend_path("LD_LIBRARY_PATH", "/cm/shared/apps/gaussian/g09revB.01/g09/amd64/gv/lib/", ":") +-- prepend_path("LD_LIBRARY_PATH", "/cm/shared/apps/gaussian/g09revB.01/g09/amd64/gv/lib/MesaGL", ":") + +-- WARNING: Training slashes below are NOT optional! +setenv("NWCHEM_BASIS_LIBRARY", nwchem_data_root .. "/libraries/") +setenv("NWCHEM_QMESH_DATA", nwchem_data_root .. "/nwpw/xc/vdw-DF/vdw_qmesh.dat") +setenv("NWCHEM_NWPW_LIBRARY", nwchem_data_root .. "/libraryps/") + + +