From NWChem
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| 12:01:40 PM PDT - Thu, Jul 26th 2012 |
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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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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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| 5:53:06 AM PDT - Fri, Jul 27th 2012 |
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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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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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| 8:27:54 AM PDT - Fri, Jul 27th 2012 |
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How to check if MPI was used to build NWChem
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DouDou
Please send me the output of the following command
nm `which nwchem` | grep -i mpi_
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| 8:20:56 PM PDT - Mon, Jul 30th 2012 |
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Quote:Edoapra Jul 27th 8:27 amDouDou
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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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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| 9:48:35 AM PDT - Tue, Jul 31st 2012 |
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Where is this nwchem binary coming from?
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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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| 11:50:10 AM PDT - Tue, Jul 31st 2012 |
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Quote:Edoapra Jul 31st 9:48 amDouDou,
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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| 12:52:17 PM PDT - Wed, Aug 1st 2012 |
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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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