Simple compilation fails
Clicked A Few Times
10:37:01 AM PDT - Mon, Apr 13th 2015
Hi,

I downloaded Nwchem-6.5.revision26243-src.2014-09-10.tar and tried to compile on cascade. I get the following configure problem:

$ pwd
/dtemp/mccr760/Nwchem-6.5-parsec/src

$ make FC=ifort CC=icc
config/makefile.h:145: /dtemp/mccr760/Nwchem-6.5-parsec/src/config/nwchem_config.h: No such file or directory


I've set the following env variables before calling "make":
export NWCHEM_TOP=/dtemp/mccr760/Nwchem-6.5-parsec
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export ARMCI_DEFAULT_SHMMAX_UBOUND=65536
export USE_MPI=y
export NWCHEM_MODULES=all\ python
export USE_MPIF=y
export USE_MPIF4=y
export MPI_HOME=/msc/apps/compilers/intel/impi/4.1.2.040/intel64
export MPI_INCLUDE="$MPI_HOME"/include
export MPI_LIB="$MPI_HOME"/lib
export LD_LIBRARY_PATH=$MPI_LIB:$LD_LIBRARY_PATH
export LIBMPI="-lmpi_mt -lmpigf -lmpigi -lrt -lpthread"
export MKLROOT=/msc/apps/compilers/intel/14.0.3/composer_xe_2013_sp1.3.174/mkl/
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH":"$MKLROOT"
export SCALAPACK_LIB=" -mkl -openmp -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export SCALAPACK="$SCALAPACK_LIB"
export LAPACK_LIB="-mkl -openmp -lpthread -lm"
export BLAS_LIB="$LAPACK_LIB"
export BLASOPT="$LAPACK_LIB"
export USE_SCALAPACK=y
export SCALAPACK_SIZE=8
export BLAS_SIZE=8
export LAPACK_SIZE=8
export PYTHONHOME=/usr
export PYTHONVERSION=2.6
export PYTHONLIBTYPE=so
export USE_PYTHON64=y
export USE_CPPRESERVE=y
export USE_NOFSCHECK=y


Any suggestions or help is greatly appreciated!
Thanks much in advance,
Heike

Forum Vet
5:36:41 PM PDT - Mon, Apr 13th 2015
Please rename the top level directory from /dtemp/mccr760/Nwchem-6.5-parsec/
to
/dtemp/mccr760/nwchem-6.5

Clicked A Few Times
7:52:57 PM PDT - Mon, Apr 13th 2015
Turns out that there were some problems with licensing Intel compiler on cascade.


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