From NWChem
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Posts 9
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| 6:50:32 AM PDT - Fri, Mar 14th 2014 |
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Dear NWChem users
I am trying to perform single point CCSD(T)/aug-cc-pvtz calculations on some of my simple organic systems. but the calculations are terminating with error after a successful CCSD run. The error reads as "ga_create_JKblocked: X oper----
ga_create_JKblocked: cannot allocate 0
The section of the output file is as follows:
CCSD Energy
-----------
Reference energy: -303.778089724849906
CCSD corr. energy: -1.253125660595918
Total CCSD energy: -305.031215385445819
memory 235740206
- triples calculation*********
nkpass= 1; nvpass= 1; memdrv= 13331245; memtrn= 21099548; memavail= 235731773
memory available/node 235731773
total number of virtual orbitals 401
number of virtuals per integral pass 401
number of integral evaluations 1
number of occupied per triples pass 21
number of triples passes 1
ga_create_JKblocked: X oper
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ga_create_JKblocked: cannot allocate 0
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
Any suggestion/help is appreciated.
Regards
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 6
Posts 1042
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| 8:53:38 AM PDT - Fri, Mar 14th 2014 |
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Please use more core/processes
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Manu
The CCSD(T) code wis meant to run on large parallel computers.
Please use more processes if possible
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 6
Posts 1042
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| 8:53:47 AM PDT - Fri, Mar 14th 2014 |
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Please use more core/processes
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Manu
The CCSD(T) code is meant to run on large parallel computers.
Please use more processes if possible
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