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Deprecated: please see new documentation site.



"NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources."

Version and availability

The parallel version of NWChem 5.0 is currently available on Bluedawg, Ducky, Zeke and Neptune.

Usage

Copy the configuration file to your home directory:

 cp /usr/local/packages/nwchem-5.0/data/default.nwchemrc ~/.nwchemrc

Submit NWChem jobs through Loadleveler. A sample script looks like:

#! /bin/ksh
#@ job_type = parallel
#@ input = /dev/null
#@ output = /home/lyan1/nwchem/ccsd_water.out
#@ error = /home/lyan1/nwchem/ccsd_water.err
#@ initialdir = /home/lyan1/nwchem
#@ notify_user = lyan1@lsu.edu
#@ node = 1
#@ tasks_per_node = 4
#@ class = checkpt
#@ environment = COPY_ALL; MP_PULSE=0; MP_WAIT_MODE=yield; MP_EUILIB=us; \
                 MP_CSS_INTERRUPT=yes; MP_MSG_API=lapi; RT_GRQ=ON;
#@ network.LAPI = sn_all,not_shared,us
#@ node_usage = not_shared
#@ notification = error
#@ requirements = (Arch == "Power5") 
#@ wall_clock_limit =  24:00:00
#@ queue
export NWCHEM_NWPW_LIBRARY=/usr/local/packages/nwchem-5.0/data/
/usr/local/packages/nwchem-5.0/bin/nwchem ccsd_water.nw

References

NWChem website: http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

User's manual: http://www.emsl.pnl.gov/docs/nwchem/doc/user/index.html

Programmer's manual: http://www.emsl.pnl.gov/docs/nwchem/doc/prog/index.html


Users may direct questions to sys-help@loni.org.

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