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View Full Version : [ubuntu] Nwchem software mpirun run



prashant_kurkute
April 3rd, 2014, 02:47 PM
Hi friends ,
I installed nwchem software in ubuntu 12.04 32 bits i3 core system throough ubuntu repositiry.
When I run it I found that it run on only single core not using 4 core.
I used the mpirun -np 4 flag but that also not work.
How to run it parallel.. ???

I get out put like this :


wrote 5.4 Mb in 0.0 s Agg I/O rate: 1357.9 Mb/s
Done moints_semi at 8.9s
------------------------------------------------------------------------
moints_vrange: cannot read header info 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
16: task mp2 optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while trying to read or write to disk space
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html


For further details see manual section:


I will be thankful for any help on this topic ...

With best regards,