MADNESS installation in HPC

Instructions : Ubuntu 22.04 : bra16

Assuming you are in /user/home/projects/madness directory with LibXC located at /user/home/libxc

user@host ~/projects/madness $ ssh rigi
user@host ~/projects/madness $ ssh node28
user@host ~/projects/madness $ mkdir dirbuild
user@host ~/projects/madness $ mkdir dirinstall
user@host ~/projects/madness $ cd dirbuild
user@host ~/projects/madness/dirbuild $ module load GNU-9
user@host ~/projects/madness/dirbuild $ module load compiler
user@host ~/projects/madness/dirbuild $ module load mkl
user@host ~/projects/madness/dirbuild $ module load mpi
user@host ~/projects/madness/dirbuild $ module load tbb
user@host ~/projects/madness/dirbuild $ cmake -DLIBXC_LIBRARIES=/user/home/libxc/lib/libxc.a -DLIBXC_INCLUDE_DIRS=/user/home/libxc/include -DCMAKE_INSTALL_PREFIX=../dirinstall ../madness
user@host ~/projects/madness/dirbuild $ make -j 12 applications
user@host ~/projects/madness/dirbuild $ make -j 12 install

Follow these steps and you will be successful

Writing a module for loading MADNESS into environment to compute molecules

One write the module files in lua language. The new one that I wrote is

#%Module######################################################################
##
##       MADNESS environment modulefile
##
proc ModulesHelp { } {
        puts stderr "Sets up the paths you need to use the installed version of MADNESS."
}
module-whatis   "MADNESS :: Multiwavelet Quantum Chemistry Package"
module-whatis "Date  :: 19 June, 2023"

module load MADNESS/madness-compilers
module load libxc

setenv  MADROOT         /huge/rafa/devel/apps/install/madness-install
set     MADROOT         $env(MADROOT)

prepend-path    PATH            .:${MADROOT}/bin
prepend-path    LD_LIBRARY_PATH ${MADROOT}/lib

setenv  MRA_DATA_DIR    ${MADROOT}/share/madness/0.10.1/data
setenv  MAD_DATA_DIR    ${MADROOT}/share/madness/0.10.1/data

module load MADNESS/madness-environment

To enable LibXC to work with it.

$ cmake -DENABLE_LIBXC=ON -DLIBXC_LIBRARIES=/huge/rafa/devel/apps/install/libxc/lib/libxc.a -DLIBXC_INCLUDE_DIRS=/huge/rafa/devel/apps/install/libxc/include -DCMAKE_INSTALL_PREFIX=/huge/rafa/devel/apps/install/madness-beta ../madness

Running the submad.sh script to submit jobs

$ submad.sh -t znemo -n 16 -s hawaii -v 0.3 testrun

-t = type of the job - nemo/cis/znemo etc.

-n = cpu number

-s = server name - hawaii or rigi

-v = version number

Final Wrap-Up to update the madness in bra16

#!/usr/bin/bash
ssh rigi
ssh node28
cd /huge/rafa/devel/apps/madness-latest
mkdir build
cd madness
git pull
cd ../build
# load modules
module load GNU-9
module load compiler
module load mkl
module load mpi
module load tbb
# build and install