| 5:42:16 PM PST - Fri, Jan 13th 2012 |
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How to link NWChem against GotoBLAS on 64-bit platforms
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There are two alternatives for linking NWChem against GotoBLAS2 on 64-bit platforms
1)
Install GotoBLAS2 with 64bit integers. This is accomplished by compiling the GotoBLAS2 library after having by edited the GotoBLAS2 Makefile.rule file and un-commenting the line containing the INTERFACE64 definition. In other words, the line
#INTERFACE64 = 1
needs to be changed to
INTERFACE64 = 1
On the NWChem side, you simply need to set the environmental variable BLASOPT to the GotoBLAS2 library location
2)
If GotoBLAS2 has not been compiled with 64-bit integers (and I cam guessing it is the case for Grigory), then you need
to use the 64_to_32 procedure described in the $NWCHEM_TOP/install file
1) cd $NWCHEM_TOP/src
2) make clean
3) make 64_to_32
4) make USE_64TO32=y HAS_BLAS=yes BLASOPT=" optimized BLAS"
e.g. for IBM64: make USE_64TO32=y HAS_BLAS=yes BLASOPT="-lessl -lmass"
More details were recently discussed in the following post
http://nwchemgit.github.io/Special_AWCforum/sp/id979
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