Package Details: nwchem 6.8.1-3

Git Clone URL: https://aur.archlinux.org/nwchem.git (read-only)
Package Base: nwchem
Description: Ab initio computational chemistry software package
Upstream URL: http://www.nwchem-sw.org/index.php/Main_Page
Licenses: ECL
Submitter: sctincman
Maintainer: a.kudelin
Last Packager: a.kudelin
Votes: 5
Popularity: 0.000053
First Submitted: 2014-02-23 21:36
Last Updated: 2019-05-24 00:29

Latest Comments

a.kudelin commented on 2019-04-29 19:02

Please, disown the package if you don't want to maintain it anymore.

sctincman commented on 2016-01-11 17:10

The USE_64TO32 option is for when the blas library only supports 32-bit integers, which the manual states is usually for precompiled vendor libraries.

The absence will not cause a 32-bit build, but can cause incorrect results.

The netlib blas library used in the Arch repositories should be 64-bit/"size of int: 8", but I may be working under a false assumption. However, the test-suite does complete successfully...

The USE_64TO32 option will make the 64-bit version work regardless, but for those who definitely want a 64-bit blas implementation, I recommend OpenBLAS (which has a 64-bit interface option): https://aur.archlinux.org/packages/openblas/

skiwi commented on 2016-01-08 14:13

As it is now, this build only works for 32-bit I think.
If you could add support for 64-bit that would be great.
All that has be changed I think is to add "make 64_to_32" in the PKGBUILD build() function.
I use the following lines to build my version of NWChem.


export NWCHEM_TOP=$PWD
if [ `uname -m` == "x86_64" ]; then
export NWCHEM_TARGET=LINUX64
export USE_64TO32=y
else
export NWCHEM_TARGET=LINUX
fi

export USE_MPI=y
export BLASOPT="-lblas -lpthread -lrt"

cd src
make nwchem_config NWCHEM_MODULES="all"
if [ `uname -m` == "x86_64" ]; then
make 64_to_32
fi
make > make.log &

sctincman commented on 2015-04-03 21:41

I updated this to include the list of patches they've released.

There is still an annoying bug when using OpenMPI: passing in any arguments causes NWChem to segfault. The problem seems to be OpenMPI's use of "strlen" on the passed arguments, and NWChem not appending the trailing null character.

...MPICH2 does not have this same problem. Either you can rename the input file to "nwchem.nw" and run it without arguments (what I'm currently doing), or switch to MPICH (also in the AUR). For the latter you just need to update config.sh with the proper MPICH parameters from its pkg-config.

Hopefully I will be able to patch this soon.

skiwi commented on 2015-01-29 15:43

My (64-bit) build failed with segfaults on the examples.
I think this is a memory problem and can be fixed by changing the build() function in PKGBUILD as follows:

build() {
cd "$srcdir/nwchem-6.5"

source ${srcdir}/config.sh

cd src

if test "$CARCH" == x86_64; then
export TARGET=LINUX64
export NWCHEM_TARGET=LINUX64
export USE_64TO32=y
make 64_to_32
else
export TARGET=LINUX
export NWCHEM_TARGET=LINUX
fi

make nwchem_config
make
}

bwmcn commented on 2014-03-10 23:46

Thank you for creating a PKGBUILD for this. NWChem can be one of the more tedious to set up. More so than GAMESS, at least. I'm hoping that Arch linux can become a great computational chemistry distro.