Issues compiling NWChem 6.0


Just Got Here
Hi there,

I am having issues compiling NWChem version 6.0.

The compiling looked promising as it took a while to be finished. However, when I check the make.log file I get this at the very end of it:


/usr/bin/ld: cannot find -lf77blas
make: *** [all] Error 1

I would appreciate any help on this. Below is the sequence of commands I have tried until now.




setenv NWCHEM_TOP /work/cuevasr/nwchem-6.0/

setenv NWCHEM_TARGET LINUX64

setenv ARMCI_NETWORK OPENIB

setenv USE_MPI y

setenv LIBMPI "-lmpi_f90 -lmpi_f77 -lmpi -ltorque -ldl -lm -lnuma -Wl,--export-dynamic -lrt -lnsl -lutil"

setenv MPI_LIB /opt/sharcnet/openmpi/1.6.2/intel/lib

setenv MPI_INCLUDE /opt/sharcnet/openmpi/1.6.2/intel/include

setenv NWCHEM_MODULES "all"

setenv USE_NOFSCHECK TRUE

setenv USE_NOIO TRUE

setenv LIB_DEFINES -DDFLT_TOT_MEM=16777216

setenv MRCC_THEORY TRUE

cd $NWCHEM_TOP/src

make nwchem_config

make > & make.log



Thanks!

Forum Vet
What value did you set for BLASOPT?

Just Got Here
This is the value:

setenv BLASOPT "-L/usr/local/ATLAS -llapack -lf77blas -latlas"

Forum Vet
What is the output of the command

ls -l /usr/local/ATLAS/libf77blas.*

Just Got Here
No such file or directory

Which makes me thing the thing is not installed (contrary to what I was told by my administrator). Any hints on how to proceed? I am not the administrator of the system.

Thanks

Forum Vet
Just unset BLASOPT and see if the link is successful.
If that works, you might want to replace Atlas with other alternatives
http://nwchemgit.github.io/index.php/Compiling_NWChem#Setting_up_the_proper_environment_vari...


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