Installation on Fedora 40

[Balogh Szabolcs]

Hi, 

I am trying to install NWChem 7.2.2 on Fedora but the compilation fails right at the beginning.

It has a problem with scalapack instalaltion i see. But how can i solve it? Thank you if someone can check on this.

Config:

export NWCHEM_TOP=$HOME/Downloads/nwchem-7.2.2
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all 
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_NOIO=TRUE
export PATH=$PATH:/usr/lib64/openmpi/bin/
export MRCC_METHODS=TRUE
export CCSDTQ=TRUE
export BUILD_OPENBLAS=1
export BUILD_SCALAPACK=1
export BLAS_SIZE=8
export SCALAPACK_SIZE=8

System:

NAME="Fedora Linux"
VERSION="40 (KDE Plasma)"
ID=fedora
VERSION_ID=40
VERSION_CODENAME=""
PLATFORM_ID="platform:f40"
PRETTY_NAME="Fedora Linux 40 (KDE Plasma)"
ANSI_COLOR="0;38;2;60;110;180"
LOGO=fedora-logo-icon
CPE_NAME="cpe:/o:fedoraproject:fedora:40"
DEFAULT_HOSTNAME="fedora"
HOME_URL="https://fedoraproject.org/"
DOCUMENTATION_URL="https://docs.fedoraproject.org/en-US/fedora/f40/system-administrators-guide/"
SUPPORT_URL="https://ask.fedoraproject.org/"
BUG_REPORT_URL="https://bugzilla.redhat.com/"
REDHAT_BUGZILLA_PRODUCT="Fedora"
REDHAT_BUGZILLA_PRODUCT_VERSION=40
REDHAT_SUPPORT_PRODUCT="Fedora"
REDHAT_SUPPORT_PRODUCT_VERSION=40
SUPPORT_END=2025-05-13
VARIANT="KDE Plasma"
VARIANT_ID=kde

[Edoardo Aprà]

I have deleted my previous message since I did not contain the correct fix.

Please try the following patch

cd $NWCHEM_TOP/

wget https://github.com/edoapra/nwchem/commit/482f7256fa8e28c653386dae417b868feb1be4c8.patch

patch -p1 <  482f7256fa8e28c653386dae417b868feb1be4c8.patch

cd src

make

[Balogh Szabolcs]

Dear Edoardo,

Thank you for the quick reply. I will try it soon.

Szabolcs

[Balogh Szabolcs]

Dear Edoardo, 

Now it works for some time and then quits with the following error.

If you suggest to go back to Ubuntu its not a problem. The intention with Fedora was that it contains much math programs by default. I was hoping this would make tests easier.

Szabolcs

Edoardo Aprà a következőt írta (2024. április 27., szombat, 19:53:37 UTC+2):

[Edoardo Aprà]

It seems that your openblas build is not quite right.

Could you try to recompile and post the compile log?

cd $NWCHEM_TOP/src/libext/openblas

make clean

make

The file to post is $NWCHEM_TOP/src/libext/openblas/OpenBLAS/openblas.log

[Balogh Szabolcs]

The  *make clean* resulted in the following response in the terminal:

:~/Downloads/nwchem-7.2.2/src/libext/openblas$ make clean
GNUmakefile:15: warning: overriding recipe for target 'clean'
../../config/makelib.h:310: warning: ignoring old recipe for target 'clean'

[Edoardo Aprà]

Please try the following patch for your OpenBLAS build problems

cd $NWCHEM_TOP/

wget https://github.com/edoapra/nwchem/commit/4b883a64e5edc323601bb79e039d521b6b28e5ef.patch

patch -p1 <  4b883a64e5edc323601bb79e039d521b6b28e5ef.patch

cd src

make

[Balogh Szabolcs]

Still error messages

Please find the log attached copied from terminal.

[Edoardo Aprà]

Unfortunately this log does not correspond to the patch.

[Balogh Szabolcs]

So i dont know what was the culprit but the same installation attempt on Ubuntu resulted in the same error, so the problem was not Fedora-related.

Thank you again for your time

[Timur Zalialiutdinov]

Fedora has pre-built nwchem in the standard repositories.

Here is my instruction:

install via dnf

nwchem
nwchem-common
nwchem-mpich
nwchem-openmpi
ga-openmpi
environment-modules

then 

add to .bashrc "source /etc/profile.d/nwchem.sh --force >/dev/null 2>&1"

module load mpi/openmpi-x86_64

nwchem_openmpi

or

module load mpi/mpich-x86_64

nwchem_mpich

среда, 12 июня 2024 г. в 18:13:59 UTC+3, Balogh Szabolcs: