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<meta name="description" content="On this page, a step-by-step description of the build process and
necessary and optional environment variables is outlined. In addition,
based on the experiences of developers and users how-to’s for various
platforms have been created. These how-to’s will be updated with
additional platforms and better environment variables over time.">
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Compiling NWChem from source
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NWChem Homepage
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NWChem Manual
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How to get NWChem
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How to download and install NWChem
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Compiling NWChem from source
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Compiling NWChem from source
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Setting up the proper environment variables
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MPI variables
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Automatic detection of MPI variables with mpif90
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OBSOLETE: How to set the MPI variables
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How to start NWChem
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NWCHEM_MODULES
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Adding optional environmental variables
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Setting Python environment variables
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Optimized math libraries
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How to deal with integer size of Linear Algebra libraries
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Automated build of OpenBLAS/ScaLAPACK
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Linking in NBO
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Building the NWChem binary
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Setting the default memory values
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How-to: Linux platforms
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NWChem 6.8 on Centos 7.1/Fedora 27
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Method #1: using gfortran and openmpi from brew
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Method #2: using Intel compilers and MKL
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How-to: Cray platforms
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Method #2: ARMCI_NETWORK=MPI-PR
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Example: OLCF Titan
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Method #1: ARMCI_NETWORK=MPI-PR
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How-to: Commodity clusters with Infiniband
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How-to: Commodity clusters with Intel Omni-Path
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