ga get2eri - cannot allocate buf error

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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

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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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    Send PM
Hi Bert,

Thank you, it helped!

--
With best regards,
Grigory Shamov


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