NWCHEM: Difference between revisions
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go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]] | |||
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. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project. | 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. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project. | ||
NWChem is installed in [http://aliga.iciq.es/wiki/index.php/KIMIK: KIMIK], [http://aliga.iciq.es/wiki/index.php/INFI: INFI], and [http://aliga.iciq.es/wiki/index.php/IAC IAC], [[Marenostrum]]. | |||
Manual [http://10.0.7.240/wiki/images/files/nwchem/userpdf.pdf] | |||
== Inputs and scripts examples == | |||
[[Constrained optimization]] | |||
[ | [[Frequency calculation]] | ||
[http://aliga.iciq.es/wiki/index.php/INFI:#NWChem_Script INFI's script] | |||
[http://aliga.iciq.es/wiki/index.php/IAC#Submission_script IAC's script] | |||
Marenostrum [[Send_mn.sh]] | |||
== Molecular Dinamics == | |||
http://www.emsl.pnl.gov/capabilities/computing/nwchem/docs/user/node35.html | |||
== Graphical Interfaces == | |||
[http://ecce.pnl.gov/about/ ECCE (Homepage)], [http://aliga.iciq.es/wiki/index.php/ECCE ECCE (Wiki)] | |||
[http://jmol.sourceforge.net/ Jmol (Homepage)], [http://aliga.iciq.es/wiki/index.php/Jmol Jmol (Wiki)] | |||
== Important notes == | == Important notes == | ||
'''Memory Usage''' | |||
- The total memory per node must be restricted to the amounts of physical memory on a node. Hence, in Infi, we have to use not more than 2Gb per job. | - The total memory per node must be restricted to the amounts of physical memory on a node. Hence, in Infi, we have to use not more than 2Gb per job. | ||
'''IAC Binaries''' | |||
- On IAC, there are many versions of the 4.7 binary available (v5.0 doesn't work at all)... | |||
1.) '''Recommended''' (/gpfs/apps/NWCHEM/bin/LINUX64_POWERPC/nwchem) | |||
2.) '''Memory''' (/gpfs/apps/NWCHEM/bin/LINUX64_POWERPC/nwchem-mem) | |||
If jobs will require lots of memory (frequencies on 600+ basis function systems), the nwchem-mem binary is 3-6 times faster. | |||
== FAQ == | == FAQ == | ||
| Line 125: | Line 53: | ||
[http://www.emsl.pnl.gov/docs/nwchem/nwchem.html NWChem Website] | [http://www.emsl.pnl.gov/docs/nwchem/nwchem.html NWChem Website] | ||
[ | [http://en.wikipedia.org/wiki/NWChem NWChem from Wikipedia] | ||
== Warnings and error messages == | |||
In the following you will find some warnings and error messages from the NWChem output. If you know how to get rid of the error messages | |||
and whether the warnings should be heeded, please add some explanation below the corresponding warning /error message | |||
<code><pre> | |||
**** WARNING Zero Coefficient **** on atom " Rh" | |||
angular momentum value: 0 standard basis set name: "LANL2DZ ECP" | |||
input line that generated warning: | |||
790: 0.14380000000 0. 1.0297241000 | |||
</pre></code> | |||
Latest revision as of 10:10, 8 September 2010
go back to Main Page, Computational Resources, Chemistry & More, Computational Codes
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. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.
NWChem is installed in KIMIK, INFI, and IAC, Marenostrum.
Manual [1]
Inputs and scripts examples[edit]
Marenostrum Send_mn.sh
Molecular Dinamics[edit]
http://www.emsl.pnl.gov/capabilities/computing/nwchem/docs/user/node35.html
Graphical Interfaces[edit]
Important notes[edit]
Memory Usage - The total memory per node must be restricted to the amounts of physical memory on a node. Hence, in Infi, we have to use not more than 2Gb per job.
IAC Binaries - On IAC, there are many versions of the 4.7 binary available (v5.0 doesn't work at all)...
1.) Recommended (/gpfs/apps/NWCHEM/bin/LINUX64_POWERPC/nwchem)
2.) Memory (/gpfs/apps/NWCHEM/bin/LINUX64_POWERPC/nwchem-mem)
If jobs will require lots of memory (frequencies on 600+ basis function systems), the nwchem-mem binary is 3-6 times faster.
FAQ[edit]
Links[edit]
Warnings and error messages[edit]
In the following you will find some warnings and error messages from the NWChem output. If you know how to get rid of the error messages and whether the warnings should be heeded, please add some explanation below the corresponding warning /error message
**** WARNING Zero Coefficient **** on atom " Rh"
angular momentum value: 0 standard basis set name: "LANL2DZ ECP"
input line that generated warning:
790: 0.14380000000 0. 1.0297241000