How to use ARMCI NETWORK for NWChem 6.3 on SGI ICE X

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3:40:14 PM PST - Mon, Dec 2nd 2013
Xiaofeng
I don't see anything obviously wrong in your settings.
However, I strong recommend unsetting MA_USE_ARMCI_MEM, since it is often cause of crashes.
The only part that might cause you trouble could be the definition of the BLAS library.
My suggestion is to switch from thread to sequential MKL and to explicitly pass GA the size of integers (8).
To do this, please follow these steps

1)
setenv BLASOPT "-L$MKL_LIB -L$INTEL_LIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
setenv BLAS_LIB "-L$MKL_LIB -L$INTEL_LIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
setenv BLAS_SIZE 8

2) cd $NWCHEM_TOP/src/tools

3) make FC=ifort clean

4) make FC=ifort

5) cd .. ; make FC=ifort link
Cheers, Edo


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