Hi,
When I have an EOM-CCSD calculation using TCE that dies with the error message:
createfile: failed ga_create size=*********
Does this signify a lack of internal memory (i.e. RAM) or a lack of disk space (i.e. a quota problem)?
Below I give my input file and a bit more of the output file around the error message.
Thanks in advance,
Martijn
inputfile:
START tio2_2_ciseomcc
MEMORY 1800 MB
GEOMETRY
Mg -0.9172546 0.9172557 -1.8905915
O 1.0206534 1.0206599 -1.9571629
O -1.0206534 -1.0206599 -1.9571629
O -1.1178584 1.1178641 0.0000000
Mg 0.9172546 -0.9172557 -1.8905915
Mg -1.0501468 -1.0501414 0.0000000
Mg 1.0501468 1.0501414 0.0000000
O 1.1178584 -1.1178641 0.0000000
Mg -0.9172546 0.9172557 1.8905915
O 1.0206534 1.0206599 1.9571629
Mg 0.9172546 -0.9172557 1.8905915
O -1.0206534 -1.0206599 1.9571629
END
BASIS
* library aug-cc-pVTZ
END
SCF
SINGLET
RHF
END
TCE
CCSD
FREEZE CORE ATOMIC
thresh 1.0d-5
NROOTS 5
2eorb
2emet 13
attilesize 40
END
TASK TCE ENERGY
Output:
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
Integral file = ./tio2_2_ciseomcc.aoints.000
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 1139 Max. records in file = 1583332
No. of bits per label = 16 No. of bits per value = 64
#quartets = 1.269D+08 #integrals = 2.339D+10 #direct = 0.0% #cached =100.0%
File balance: exchanges= 1068 moved=144629 time= 327.5
Fock matrix recomputed
1-e file size = 53973
1-e file name = ./tio2_2_ciseomcc.f1
Cpu & wall time / sec 88.7 1067.4
4-electron integrals stored in orbital form
v2 file size = 2950370599
4-index algorithm nr. 13 is used
imaxsize = 40
imaxsize ichop = 0
available GA memory 746995576 bytes
------------------------------------------------------------------------
createfile: failed ga_create size=*********
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
33: TASK TCE ENERGY
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
available GA memory 746969616 bytes
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
available GA memory 746971504 bytes
createfile: failed ga_create size=*********
------------------------------------------------------------------------
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