Compiling NWChem 6.8 on CentOS 7.4 - problems w kernel 3.10.0-693.17.1
Gets Around
12:58:53 PM PST - Tue, Mar 6th 2018
FYI, generally following the directions at the NWC Github website, I have successfully compiled NWC 6.8 with openmpi and 'modules="all python" ' on various Intel and AMD Threadripper machines running CentOS 7.4 with kernels 3.10.0-693.el7-x86_64, 3.10.0-693.2.2, or 3.10.0-693.5.2. However recently, "yum update" installs kernel 3.10.0-693.17.1.el7-x86_64 which seems to prevent successful compiling. There probably is an elegant workaround for this, but I just downloaded and installed one of the above kernels as described at many places on the web. I have not tested any other kernels. A link to a detailed step-by-step for compiling and installing NWC can be found on the UAF webmo homepage https://chem2.uaf.edu/facilities/WebMO/ . The link is under "Installing the parallel version of NWChem 6.8.." near the bottom. Have fun!

Gets Around
9:22:47 PM PDT - Tue, May 1st 2018
"Installing ..." link is going away.
My apologies, but due to changes in the UAF WebMO setup, the above link has been removed.

Gets Around
2:51:22 PM PST - Sat, Nov 10th 2018
Compiling NWChem 6.8.1 on CentOS 7.5.1804
This works now, so I should briefly describe what I did. The kernel is 3.10.0-862.14.4.el7.x86_64.

(All as su.)

The following programs were installed::
openmpi.x86_64 1.10.7-1.el7
openmpi-devel.x86_64 1.10.7-1.el7
make.x86_64 1:3.82-23.el7
python.x86_64 2.7.5-69.el7_5 (not 3..)
python-devel.x86_64 2.7.5-69.el7_5 (not 3..)
gcc.x86_64 4.8.5-28.el7_5.1
gcc-c++.x86_64 4.8.5-28.el7_5.1
gcc-gfortran.x86_64 4.8.5-28.el7_5.1
tcsh.x86_64 6.18.01-15.el7
openssh.x86_64 7.4p1-16.el7
openssh-clients.x86_64 7.4p1-16.el7
environment-modules.x86_64 3.2.10-10.el7
hwloc-libs.x86_64 1.11.8-4.el7
openblas-devel 0.3.3-2.el7
scalapack-openmpi-devel 2.0.2-15.el7
elpa-openmpi-devel 2015.11.001-6.el7
which 2.20-7.el7
tar 2.1.26-34.el7

The NWchem src file (121 MB) was downloaded and expanded with $ tar xvjf filename command

nwchem-6.8.1-release.revision-v6.8-133-ge032219-src.2018-06-14.tar.bz2

Environment variables were set essentially as described for CentOS 7.1:

export NWCHEM_TOP=/usr/local/nwchem-6.8.1
export NWCHEM_TARGET=LINUX64
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export USE_PYTHONCONFIG=y
export USE_64TO32=y
export USE_MPI=y
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export SCALAPACK="-L/usr/lib64/openmpi/lib -lscalapack "
export SCALAPACK_SIZE=4
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib/:$LD_LIBRARY_PATH
export ELPA="-I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa"
export PATH=/usr/lib64/openmpi/bin/:$PATH

Then compiled with

% cd /usr/local/nwchem-6.8.1/src
% make nwchem_config NWCHEM_MODULES="all python"
% make 64_to_32
% make >& make.log

Gets Around
12:25:34 AM PST - Mon, Feb 11th 2019
where is v6.8-133 ?
Where is
nwchem-6.8.1-release.revision-v6.8-133-ge032219-src.2018-06-14.tar.bz2
on
https://github.com/nwchemgit/nwchem/  ? I can't find it.

Forum Vet
12:06:47 PM PST - Mon, Feb 11th 2019
Quote:Jwkeller Feb 10th 11:25 pm
Where is
nwchem-6.8.1-release.revision-v6.8-133-ge032219-src.2018-06-14.tar.bz2
on
https://github.com/nwchemgit/nwchem/  ? I can't find it.


Release files are under the "releases tab" at the URL

https://github.com/nwchemgit/nwchem/releases

6.8.1 files are at the following URL

https://github.com/nwchemgit/nwchem/releases/tag/6.8.1-release

Gets Around
12:13:09 PM PST - Mon, Feb 11th 2019
Thanks, Edo. Got it. JK


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