NWChem 6.6beta test


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export NWCHEM_EXECUTABLE="/MD/azat/nwchem-6.6/bin/LINUX64/nwchem"
export MPIRUN_PATH=/usr/lib64/mpi/gcc/openmpi/bin
export MPIRUN_NPOPT=-n
doqmtests.mpi and runtest.md scripts as described above, but first
     edit those files to substitute "runtests.mpi.unix" for "runtests.unix"
and "runtest.unix"
doqmtests.mpi >& doqmtests.log &

log file: doqmtests.mpi: command not found

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And when I do as instructed http://nwchemgit.github.io/index.php/QMMM_Appendix I added OX, NX and renamed resulting file as NN3.frg but when rerunning the same prepare job nwchem generate NN3.frg_TMP again.

Gets Around
Quote:
doqmtests.mpi >& doqmtests.log &

log file: doqmtests.mpi: command not found


You probably don't have . on your path. Try "./doqmtests.mpi >& doqmtests.log &" instead.

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doqwtests.log

https://cloud.mail.ru/public/9Xww/jtkgxu4nn


what should I do?


Forum >> NWChem's corner >> Running NWChem