| 1:00:56 PM PST - Thu, Feb 21st 2019 |
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Dear developers,
I have been trying to compile NWChem 6.8.1 (with the default GA 5.6.5) on my school's cluster. I was having issues with my coupled-cluster results not matching my earlier compilation (NWChem 6.6 with GA 5.6), even though the RHF energies match. The difference is in about tens of microhartree, despite the fact that I set the convergence threshold to be 1e-9.
I decided to take a look at the 'official' compilation on the cluster, and I obtained the same results. I then tested the non-TCE CCSD module and I was able to obtain my earlier number. The non-TCE CCSD module also give the same energies (within the convergence threshold) to calculations using GAMESS.
I noticed that there is a difference in the GA version, so I tried recompiling NWChem 6.6 with GA 5.6.5, and I get the same error. I am not sure if the error is due to compiler, TCE, or GA.
Attached are two different runs using the cluster's default installation of NWChem: one with TCE and the other using the standalone CCSD module.
Could you please advise?
Thank you,
Stephen
https://github.com/nwchemgit/nwchem/files/2890708/Mg2_ATdZ_CCSDpT_3.9.log
https://github.com/nwchemgit/nwchem/files/2890709/Mg2_ATdZ_CCSDpT-nontce_3.9.log
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