From NWChem
Viewed 1486 times, With a total of 2 Posts
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| 1:38:49 PM PDT - Thu, May 5th 2011 |
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Dear All,
Sometimes I get the subj. error while running relativistic computations, as follows:
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convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -14268.4248148144 -1.51D+04 3.70D-02 1.17D+00 347.8
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ga_get2eri: cannot allocate buf 1
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current input line :
182: task dft energy
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Some of the isomeric molecules do compute energy, but some others fail. What could be the reason, and how to workaround it? Thank you!
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With best regards,
Grigory Shamov
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 5
Posts 590
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| 11:16:39 AM PDT - Fri, May 6th 2011 |
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You are simply running out of memory in your calculation. As this call uses local memory, you can specifically increase the stack memory without increasing global.
Bert
[QUOTE= May 5th 8:38 pm]Dear All,
Sometimes I get the subj. error while running relativistic computations, as follows:
=====
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -14268.4248148144 -1.51D+04 3.70D-02 1.17D+00 347.8
------------------------------------------------------------------------
ga_get2eri: cannot allocate buf 1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
182: task dft energy
==
Some of the isomeric molecules do compute energy, but some others fail. What could be the reason, and how to workaround it? Thank you!
--
With best regards,
Grigory Shamov
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| 10:44:05 AM PDT - Tue, May 17th 2011 |
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Hi Bert,
Thank you, it helped!
--
With best regards,
Grigory Shamov
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