NWCHEM: Difference between revisions
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== Warnings and error messages == | == 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 | and whether the warnings should be heeded, please add some explanation below the corresponding warning /error message | ||
<code><pre> | <code><pre> | ||
Revision as of 17:37, 20 February 2008
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.
Inputs and scripts examples
Graphical Interfaces
Important notes
- 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.
FAQ
Links
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
**** 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