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Below abc is your hyak userid and xyz is your  hyak group.


Get the NWChem source code:

(1) ssh abc@mox.hyak.uw.edu

(2) srun  -p build  --time=8:00:00 --mem=10G --pty /bin/bash

(3) mkdir /gscratch/xyz/abc/nwchemgit

(4) cd /gscratch/xyz/abc/nwchemgit

(5) git clone https://github.com/nwchemgit/nwchem.git



Compile the NWChem source code:

(1) ssh abc@mox.hyak.uw.edu

(2) Get an interactive node:

srun -p xyz -A xyz --nodes=1 --ntasks-per-node=28 --time=2:00:00 --mem=100G --pty /bin/bash

(3) cd /gscratch/xyz/abc/nwchemgit/nwchem/src

(4) module load icc_19-impi_2019

(5) make a file called newchem_abc.sh with below lines:

export NWCHEM_TOP=/gscratch/xyz/abc/nwchemgit/nwchem

export NWCHEM_TARGET=LINUX64

export ARMCI_NETWORK=MPI-PR

export USE_MPI="y"

export USE_MPIF="y"

export NWCHEM_MODULES="all"

export BLASOPT="-mkl"

export LAPACK_LIB="-L$MKLROOT -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"


(6) source newchem_abc.sh

(7) make nwchem_config

(8) make FC=ifort

(9) The executable nwchem is in the directory /gscratch/xyz/abc/nwchemgit/nwchem/bin/LINUX64




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