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Wednesday, July 23, 2008

[Q-CHEM] Build Q-Chem

add remkey without re-building whole q-chem

$ rm $QC/config/rem.conf
$ qcmake rem_config rem rem_input
$ rm -f $QC/qparser/*.o $QC/libgen*.o
$ qcmake qparser.a libgen.a
$ rm -f $QC/<probably program>/*.o
$ qcmake qcprogall

local copy of qcaux

As suggested in README.QCAUX: "It is recommended to store qcaux locally, especially drivers, as loading appears to be pretty intensive and puts a heavy tax on NFS, and may stall Q-CHEM when network is flaky."

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Taipei, Taiwan
3rd Year Ph.D Student in Chemical Biology and Biological Physics of Academia Sinica

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