Nwchem
Created Thursday 18 August 2016
Webpage
Source code
Official webpage
http://www.nwchem-sw.org/
Basis set page
https://bse.pnl.gov/bse/portal
Souce copy in ALCF
http://web.alcf.anl.gov/~vama/nwchem/Nwchem-6.5.revision26243-src.2014-09-10.tar.gz
Compilation
http://www.nwchem-sw.org/index.php/Compiling_NWChem
Nwchem (TCE) in Xeon Phi MIC
https://software.intel.com/en-us/articles/nwchem-for-the-intel-xeon-phi-coprocessor
Binaries
Version 6.3
- Binaries that could be found in Vesta, Mira, Cetus:
- Binaries compiled with different algebra libraries and compilers, some modules run better than others
/soft/applications/nwchem/bin/nwchem-6.3-all-xl-netlib64-rma /soft/applications/nwchem/bin/nwchem-6.3-all-xl-essl32smp-rma /soft/applications/nwchem/bin/nwchem-6.3-all-gnu-netlib64-rma /soft/applications/nwchem/bin/nwchem-6.3-all-xl-essl32-rma /soft/applications/nwchem/bin/nwchem-6.3-all-xl-essl32ser-rma /soft/applications/nwchem/bin/nwchem-6.3-all-xl-essl32smp-rma /soft/applications/nwchem/bin/nwchem-6.3-all-xlopt-essl32smp-rma
- Special Flavors
/home/avazquez/public/nwchembgq-essl-xl-may27 (DFT, QM, QMMM) /home/avazquez/public/nwchembgq4 (DFT, MP2, CCSD)
Version 6.5
/home/avazquez/public/nwchem-6.5-dft (DFT, QM, QMMM)
Version 6.6
+Variables_to_compile_nwchem66_in_BGQ
Run
- NOTE: the variable HOME in the shell should be passed explicity to the backend nodes, this is important in case is necessary to read .nwchemrc
Example script:
#!/bin/bash #only vesta #bin=/soft/applications/nwchem/bin/nwchem-6.3-all-xl-netlib64-rma # mira/cetus/vesta bin=/soft/applications/nwchem/bin/nwchem-6.3-all-xl-essl32smp-rma #guidelines for queueing jobs #qsub -t <time> -n <#nodes> --mode c<cores-per-node> -A <project> -O <prefix-cobalt-files> <binary> # # - # qsub -t $2 -n $1 --mode c16 \ --env HOME=$HOME:NWCHEM_BASIS_LIBRARY=/home/avazquez/public/libraries/:OMP_NUM_THREADS=1:BG_COREDUMPONEXIT=0 \ -A MyProject -O 3n$1-m16 $bin
Notes
Backlinks: Software Software:Chemistry