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32 lines
1.1 KiB
32 lines
1.1 KiB
-- -*- lua -*-
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whatis([[Name : NWChem]])
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whatis([[Version : 7.0.0-ib]])
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whatis([[Short description : NWChem (OPENIB, non-containerized)]])
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help([[
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NWChem computational chemistry software suite.
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Built with ARMCI_NETWORK=OPENIB, gcc, OpenMPI 3.1.4.
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This version is NOT containerized.
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]])
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prereq("openmpi")
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local nwchem_root = "/shared/apps/manual/nwchem/7.0.0"
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local nwchem_data_root = nwchem_root .. "/data"
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local nwchem_bin_root = nwchem_root .. "/gcc7.3-openmpi3.1.4/LINUX64.OPENIB.internalblas"
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setenv("NWCHEM_ROOT", nwchem_bin_root)
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setenv("NWCHEM_DATA_ROOT", nwchem_data_root)
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prepend_path("PATH", nwchem_bin_root .. "/bin", ":")
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-- prepend_path("LD_LIBRARY_PATH", "/cm/shared/apps/gaussian/g09revB.01/g09/amd64/gv/lib/", ":")
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-- prepend_path("LD_LIBRARY_PATH", "/cm/shared/apps/gaussian/g09revB.01/g09/amd64/gv/lib/MesaGL", ":")
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-- WARNING: Training slashes below are NOT optional!
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setenv("NWCHEM_BASIS_LIBRARY", nwchem_data_root .. "/libraries/")
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setenv("NWCHEM_QMESH_DATA", nwchem_data_root .. "/nwpw/xc/vdw-DF/vdw_qmesh.dat")
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setenv("NWCHEM_NWPW_LIBRARY", nwchem_data_root .. "/libraryps/")
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