Running a Parallel Job


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Hello,

I am new to NWChem so my appologies for the silly question. I can't see to figure out how to run a parallel job with NWChem on my personal computer. I have Ubuntu 12.04 on my Alienware Aurora with i7-2600K and 16 GB of RAM. I know for a serial run you just use 'nwchem input.nw >& input.out &' but If I wanted for example to run a parallel job with 4 processors, what command do I need to use? Thanks in advance

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Please have a look at the documentation page at the following URL

http://nwchemgit.github.io/index.php/Release61:Running

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Thanks for the link. I have seen it already. I was hoping for a little more clarification. I dont understand the difference between MPI and TCGMSG, and which one applies in my case.

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How to check if MPI was used to build NWChem
DouDou
Please send me the output of the following command

nm `which nwchem` | grep -i mpi_

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Quote:Edoapra Jul 27th 8:27 am
DouDou
Please send me the output of the following command

nm `which nwchem` | grep -i mpi_


I get the following :

'nm: /usr/bin/nwchem: no symbols'

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Where is this nwchem binary coming from?
DouDou,
It's hard to tell if your NWChem binary was built with MPI or not since there are no symbols in it.
Do you know who installed it? Can you get some details about the installation?
Anyhow, could you please send me the output of the following commands

dpkg-query -S /usr/bin/nwchem

dpg-query -s nwchem

dpkg-query -l 'nwchem*'

ldd /usr/bin/nwchem

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Quote:Edoapra Jul 31st 9:48 am
DouDou,
It's hard to tell if your NWChem binary was built with MPI or not since there are no symbols in it.
Do you know who installed it? Can you get some details about the installation?
Anyhow, could you please send me the output of the following commands

dpkg-query -S /usr/bin/nwchem

dpg-query -s nwchem

dpkg-query -l 'nwchem*'

ldd /usr/bin/nwchem


I installed NWChem from the Ubuntu software center. I have uninstalled though and now trying to build NWChem from source with OpenMPI 1.6.

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I got a clean install working on Ubuntu now I can run parallel jobs with no issues. thanks for your input


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