The corresponding environment variables are lmpichf90 -lmpichf90 -lmpich -lopa -lmpl -lrt -lpthread Therefore, we do NOT recommend to set LIBMPI, MPI_LIB and MPI_INCLUDE and add the location of mpif90 to the PATH variable, instead.Ĭan be used to extract the values of LIBMPI, MPI_LIB and MPI_INCLUDEį95 -I/usr/local/mpich2.141p1/include -I/usr/local/mpich2.141p1/include -L/usr/local/mpich2.141p1/lib \ variable, NWChem will figure out the values of LIBMPI, MPI_LIB and MPI_INCLUDE (if they are not set). New in NWChem 6.6: If the location of the mpif90 command is part of your PATH env. lmpich)ĭirectory where the MPI include files reside Name of the MPI library that should be linked with -l (eg. (Generally set when USE_MPI is set on most platforms)
Set to "y" for the NWPW module to use Integer*4 fortran-bindings of MPI. Set to "y" for the NWPW module to use fortran-bindings of MPI (Generally set when USE_MPI is set) Set to "y" to indicate that NWChem should be compiled with MPI Please see Choosing the ARMCI Library for additional information on choosing the right network options. Supported combination of ARMCI_NETWORK and NWCHEM_TARGET variables: ARMCI_NETWORK must be defined in order to achieve best performance on high performance networks, e.g.įor a single processor system, this environment variable does not have to be defined.NWCHEM_TARGET defines your target platform, e.g.When dealing with source from a NWChem release (6.6 in this example)
NWCHEM_TOP defines the top directory of the NWChem source tree, e.g.Setting up the proper environment variables These how-to's will be updated with additional platforms and better environment variables over time. In addition, based on the experiences of developers and users how-to's for various platforms have been created. On this page, a step-by-step description of the build process and necessary and optional environment variables is outlined. 8 How-to: Commodity clusters with Infiniband.5.3.2 Method #2: ARMCI_NETWORK=DMAPP (deprecated).4.3.3 Method #3: using Intel compilers and MKL.4.3.2 Method #2: using gfortran and openmpi from brew.4.3.1 Method #1: using gfortran from hpc.sf.net and mpich from macports.4.3 Compilation of NWChem 6.6 on Mac OS X 10.10 (Yosemite) x86_64.4.2 Compilation of NWChem 6.5 release on Mac OS X 10.9 x86_64.4.1 Compilation of NWChem 6.3 release on Mac OS X 10.7.3.5 NWChem 6.6 on RedHat 6 & EPEL repository.3.1 NWChem 6.6 on Ubuntu 14.04 (Trusty Tahr).1.2 Adding optional environmental variables.1.1 Setting up the proper environment variables.
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