Nwchem 6.6 - CentOS 7.2
Gets Around
1:39:35 PM PST - Sat, Nov 26th 2016
Following the guidelines on this website, compilation of Nwchem-6.6.revision27746-src.2015-10-20 fails on Intel system running CentOS 7.2. After 30 min, the make.log (1.6 gb) ends with "cannot find scalapack..."

This system has the following installed (using yum install...):

OS: CentOS-7.2-x86_64 3.10.0-327.36.1.el7
openmpi.x86_64 1.10.0-10.el7 and
openmpi-develop.x86_64 1.10.0-10.el7
make.x86_64 1:3.82-21.el7
python.x86_64 2.7.5-39.el7_2
python-devel.x86_64 2.7.5-39.el7_2
gcc.x86_64 4.8.5-4.el7
gcc-c++.x86_64 4.8.5-4.el7
gcc-gfortran.x86_64 4.8.5-4.el7
perl.x86_64 4:5.16.3-286.el7
perl-libs.x86_64 4:5.16.3-286.el7
tcsh.x86_64 4:5.16.3-286.el7
openssh.x86_64 6.6.1pl-25.el7_2
openssh-clients.x86_64 6.6.1pl-25.el7_2
openblas.x86_64 2.19-3.el7
openblas-devel.x86_64 2.19-3.el7
openblas-openmp.x86_64 2.19-3.el7
openblas-openmp64.x86_64 2.19-3.el7
openblas-openmp64_.x86_64 2.19-3.el7
openblas-serial64.x86_64 2.19-3.el7
openblas-serial64_.x86_64 2.19-3.el7
openblas-threads.x86_64 2.19-3.el7
openblas-threads64.x86_64 2.19-3.el7
openblas-threads64_.x86_64 2.19-3.el7
scalapack-openmpi-devel.x86_64 2.0.2-15.el7
scalapack-common.x86_64 2.0.2-15.el7
blas.x86_64 3.4.2-5.el7
environment-modules.x86_64 3.2.10-10.el7
hwloc-libs.x86_64 1.7-5.el7
infinipath-psm.x86_64 3.3-0.g6f42cdb1bb8.2.el7
lapack.x86_64 3.4.2-5.el7
libfabric.x86_64 1.1.0-2.el7
libibumad.x86_64 1.3.10.2-1.el7
libpsm2.x86_64 0.7-4.el7
opensm-libs.x86_64 3.3.19-1.el7
elpa-openmpi.x86_64 2015.02.002-4.el7
elpa-openmpi-devel.x86_64 2015.02.002-4.el7
atlas.x86_64 3.10.1-10.el7
blacs-common.x86_64 2.0.2-15.el7
blacs-openmpi.x86_64 2.0.2-15.el7
compat-openmpi16.x86_64 1.6.4-10.el7
elpa-common.noarch 2015.02.002-4.el7
elpa-devel.noarch 2015.02.002-4.el7
libesmtp.x86_64 1.0.6-7.el7

The following patches were successfully applied:
Tddft_mxvec20.patch.gz
Config_libs66.patch.gz?
Sym_abelian.patch.gz?
Xccvs98.patch.gz
Dplot_tolrho.patch.gz
Driver_smalleig.patch.gz
Ga_argv.patch.gz
Ga_defs.patch.gz
Zgesvd.patch.gz

The following environment variables were set:

export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export USE_64TO32=y
export BLAS_SIZE=4
export BLASOPT="-lopenblas -lpthread -lrt"
export SCALAPACK_SIZE=4
export SCALAPACK="-L/usr/lib64/openmpi/lib -lscalapack -lmpiblacs"
export ELPA="-I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa"
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:$LD_LIBRARY_PATH
export PATH=/usr/lib64/openmpi/bin/:$PATH
export NWCHEM_MODULES="all python"
export NWCHEM_TOP=/usr/local/nwchem-6.6


Is this a problem related to the use of CentOS 7.2 rather than CentOS 7.1 ?

Gets Around
1:47:01 PM PST - Sat, Nov 26th 2016
More
also on this system:

[root@obsidian n2]# mpif90 -show
gfortran -I/usr/include/openmpi-x86_64 -pthread -m64 -I/usr/lib64/openmpi/lib -Wl,-rpath -Wl,/usr/lib64/openmpi/lib -Wl,--enable-new-dtags -L/usr/lib64/openmpi/lib -lmpi_usempi -lmpi_mpifh -lmpi


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