Compiling NWCHEM on Centos6.1 openmpi1.6 ifort icc


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Hi Edo,

I am running nwchem through a virtual machine running in VirtualBox. For unknown reason it failed at a point and the machine hangs. The following zip file contains what have failed and the log file of the single process run "xrun.log".

https://www.dropbox.com/s/5bjowj1dqbzw6q2/failed.zip

I am wondering should I follow other's successful script or keep doing what I have been doing. Any suggestions? I need to learn to run some small cases on this machine before a mini super come to our facility.

Thanks and regards,

Alvyn