From NWChem
Viewed 671 times, With a total of 2 Posts
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Gets Around
Threads 16
Posts 71
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| 4:41:33 PM PST - Thu, Feb 20th 2014 |
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Hi,
i have a couple of questions regarding Global Arrays.
Nwchem build process seems to be coupled to the GA source
distributed in the Nwchem tarball.
1. I would like to know about feasibility of building Nwchem
against the version of Global Arrays available in Fedora/RHEL:
http://pkgs.fedoraproject.org/cgit/ga.git/tree/ga.spec
2. Is the GA version distributed by Nwchem modified
for the purpose of Nwchem or is it simply a snapshot of the GA repository?
3. Is API or behaviour of GA version distributed with Nwchem modified compared to http://hpc.pnl.gov/globalarrays/?
Best regards,
Marcin
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 933
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| 1:50:06 PM PST - Thu, Feb 27th 2014 |
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1. I am not sure if I can make a definitive comment on this since I am not an export of RPM specs.
However, a quick browse shows me that the RPM is configured for Infiniband (export GA_CONFIGURE_OPTIONS="--with-openib"). I doubt that this is an appropriate choice, since I have no idea of what happens when the SW runs on on HW that is NOT Infiniband HW
2. We have not modified the GA distributed by NWChem in recent years, but we could occasionally do it.
3. Not sure how to reply on this because of what I said for 2.
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Edited On 5:17:15 PM PST - Wed, Mar 5th 2014 by Edoapra
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Gets Around
Threads 16
Posts 71
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| 1:13:24 PM PST - Fri, Mar 7th 2014 |
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| Thank you for the comments, i continue trying to get Nwchem linked to external GA on Fedora/RHEL (https://bugzilla.redhat.com/show_bug.cgi?id=1037075)
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