Segmentation Violation error for Cr2 PBE aug-cc-pvqz


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Yes
Your ga_matmul error seems a 32bit vs 64bit integer issue.
My development computer is a x86_64 box where I compile using the LINUX64 target.
When I use optimized LAPACK/BLAS that use 32-bit integer (a.k.a. integer*4 in Fortran parlance), I use the 64_to_32 steps 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"

If this still does not work, you might need recompiled (from scratch) the tools directory, after patching the tools GNUmakefile ($NWCHEM_TOP/src/tools/GNUmakefile) with the following patch
http://nwchemgit.github.io/images/GNUmakefile.toolsoct25.patch.gz
plus define the env. variables BLAS_LIB (same value as BLASOPT), plus BLAS_SIZE=4
In other words (the following instructions are for csh/tcsh)
1) cd NWCHEM_TOP/src/tools
2) wget http://nwchemgit.github.io/images/GNUmakefile.toolsoct25.patch.gz
3) gzip -d GNUmakefile.toolsoct25.patch.gz
4) patch -p0 < GNUmakefile.toolsoct25.patch
5) rm -rf build install
6) setenv BLAS_LIB "location of optimized blas/lapack"
7) setenv BLAS_SIZE 4
8) recompile