NWChem
Details on the NWChem package. How to access, compile and run the program.
Useful Links
Licensing
NWChem is open source software.
Access
As it is open source software, the NWChem source and binaries are available to all users.
Running
The current version of NWChem on Archer is 6.6 revision 27746 2015-10-20 with the following patches applied:
| Tddft_mxvec20 |
| Shellfock_repl |
To run NWChem you need to add the correct module to your environment. You load the default NWChem module with:
module add nwchem
This will give you access to the NWChem executable as nwchem and set up the correct paths to the basis set libraries.
NWChem 6.6 revision 27746 2015-10-20 is also available with the following patches applied:
| Cosmo_dftprint |
| Cosmo_meminit |
| Dplot_tolrho |
| Driver_smalleig |
| Ga_argv |
| Ga_defs |
| Gcc6_optfix |
| Raman_displ |
| Shellfock_repl |
| Sym_abelian |
| Tddft_mxvec20 |
| Txs_gcc6 |
| Util_getppn (only adding ga-mpi.h, not modifying the BG/Q case) |
| Util_gnumakefile |
| Xccvs98 |
| Zgesvd |
To run this patched version of NWChem you need to load a different module:
module switch PrgEnv-cray PrgEnv-intel module switch intel/16.0.2.181 module load nwchem/6.6-ccsd
Example Job Submission Script
An example NWChem job submission script is shown below.
#!/bin/bash --login #PBS -N nwchem_job # Select 128 nodes (maximum of 3072 cores) #PBS -l select=128 #PBS -l walltime=00:05:00 # Replace this with your budget code #PBS -A budget # Move to directory that script was submitted from export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR) cd $PBS_O_WORKDIR # Load the nwchem module module add nwchem # Run NWChem using the input my_file.nw aprun -n 3072 nwchem my_file > my_file.out
