Installation of NWCHEM on Debian

Installation using gcc and gfortan

Below is a brief diary for my attempted installation of NWCHEM on my Debian desktop.

The latest version of NWCHEM can be found on Github at https://github.com/nwchemgit/nwchem

As the first, use git to pull down the latest repo,

git clone https://github.com/nwchemgit/nwchem.git

Here I chose version 7.2.2 so I switched to it using

git checkout v7.2.2-release

Then install needed libraries for NWCHEM or install them manually. In this case, I chose the former to facilitate the process.

I placed these settings into a file called comple_setting, as detailed below.

export NWCHEM_TOP=$PWD

export NWCHEM_TARGET=LINUX64

export USE_MPI=y

export NWCHEM_MODULES="all python"

#MRCC_METHODS can be set to request the multireference coupled cluster capability to be included in the code, e.g.
export MRCC_METHODS=y #TRUE 

#CCSDTQ can be set to request the CCSDTQ method and its derivatives to be included in the code, e.g.
export CCSDTQ=TRUE

export PYTHONVERSION=3.11

export BLASOPT="-lopenblas -lpthread -lrt"

export LAPACK_LIB=$BLASOPT

export SCALAPACK_SIZE=4
export SCALAPACK="-lscalapack-openmpi"

export BLAS_SIZE=4
export USE_64TO32=y


export FC=gfortran
export CC=gcc

cd $NWCHEM_TOP/src 
#make clean
make nwchem_config
make 64_to_32  
make -j 4 >& make.log

Note the direct library flag usage such as -lscalapack-openmpi and -lopenblas assume that these libraries could be found in the default LD_LIBRARY_PATH. Otherwise, add some additional path to it:

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:your-own-path-should-be-replaced

For example, I can find my lapack library using find

find /usr/ -name "*lapack*

and it shows the relevant paths

/usr/lib/x86_64-linux-gnu/lapack/liblapack.a
/usr/lib/x86_64-linux-gnu/lapack/liblapack.so
/usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.11.0
/usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3
/usr/lib/x86_64-linux-gnu/liblapack.a
/usr/lib/x86_64-linux-gnu/liblapack_pic.a
/usr/lib/x86_64-linux-gnu/liblapack.so
/usr/lib/x86_64-linux-gnu/liblapack.so.3
/usr/lib/x86_64-linux-gnu/openblas-openmp/liblapack.a
/usr/lib/x86_64-linux-gnu/openblas-openmp/liblapack.so
/usr/lib/x86_64-linux-gnu/openblas-openmp/liblapack.so.3
...

So next, I simply issue the command

bash compile_setting

and wait for some big time (get a cup of coffee?). That should generate executable nwchem within directory $NWCHEM_TOP/bin/LINUX64. To use it directly from the terminal, I append it to the variable $PATH in the ~/.bashrc file,

export PATH="$NWCHEM_TOP/bin/LINUX64/":$PATH

where $NWCHEM_TOP is your acutal path.

Source the bashrc file

source ~/.bashrc

Test run

DFT calculation using scanl xc functional

Prepare an input file dft_scanl.nw

echo
title "Test SCAN-L"

start scanl

geometry
  H     -0.53613834     1.65036000     0.76488131
  N     -0.20560016     1.19352105    -0.09517494
  C      0.50994699     0.02103750     0.20703847
  H      1.50546027    -0.04117360    -0.23494242
  F     -0.24147792    -1.09742630    -0.06675439
end

basis cartesian
  C library 6-31g*
  N library 6-31g*
  F library 6-31g*
  H library 6-31g
end

dft
 xc scanl
 grid xfine
end
task dft energy

Run it with the following command

nwchem dft_scanl.nw > dft_scanl.out

The output file is appended here dft_scanl.out.

MP2 optimization and then CCSD(T) single point

Input file input.nw:

start n2   

geometry  
  symmetry d2h  
  n 0 0 0.542  
end  

basis spherical  
  n library cc-pvtz  
end  

mp2  
  freeze core  
end  

task mp2 optimize  

ccsd  
  freeze core  
end  

task ccsd(t)

Now I use 4 cpus mpirun to shorten my calculation,

mpirun -n 4 ~/Documents/repos/nwchem/bin/LINUX64/nwchem input.nw > mp2_opt.out

The output file is appended here mp2_opt.out.