Running a Parallel Job
Clicked A Few Times
12:01:40 PM PDT - Thu, Jul 26th 2012
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

Forum Vet
6:37:28 PM PDT - Thu, Jul 26th 2012
Please have a look at the documentation page at the following URL

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

Clicked A Few Times
5:53:06 AM PDT - Fri, Jul 27th 2012
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.

Forum Vet
8:27:54 AM PDT - Fri, Jul 27th 2012
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_

Clicked A Few Times
8:20:56 PM PDT - Mon, Jul 30th 2012
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'

Forum Vet
9:48:35 AM PDT - Tue, Jul 31st 2012
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

Clicked A Few Times
11:50:10 AM PDT - Tue, Jul 31st 2012
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.

Clicked A Few Times
12:52:17 PM PDT - Wed, Aug 1st 2012
I got a clean install working on Ubuntu now I can run parallel jobs with no issues. thanks for your input


Forum >> NWChem's corner >> Running NWChem