a molpro CCSD(t) calculation with BSSE correction and bond function input file to nwchem input


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Just Got Here
thanks for your reply, Bert.

I have modified the input a bit more to just calculate only the total energy for CO2-N2O dimer.
===============================================
echo
start molecule

memory 7000 mb

ecce_print test.out

scratch_dir /scratch/NWCHEM

title "CO2-N2O interaction, CCSD(T) calculation"
charge 0

geometry units angstroms print xyz autosym
Bq                 0.00000000    0.00000000    0.00000000
C 3.50000000 0.00000000 0.00000000
O 2.91897650 -1.00636222 0.00000000
O 4.08102350 1.00636222 0.00000000
O -4.05652900 -0.00000000 -0.96393650
N -3.46397900 -0.00000000 0.06239020
N -2.90032900 -0.00000000 1.03866064
end

basis spherical
 C library aug-cc-pvtz
N library aug-cc-pvtz
O library aug-cc-pvtz
BqC library C aug-cc-pvtz
BqN library N aug-cc-pvtz
BqO library O aug-cc-pvtz
Bq s
0.9000 1.000000
Bq s
0.3000 1.000000
Bq s
0.1000 1.000000
Bq p
0.9000 1.000000
Bq p
0.3000 1.000000
Bq p
0.1000 1.000000
Bq d
0.6000 1.000000
Bq d
0.2000 1.000000
Bq f
0.3000 1.000000
end

tce
 scf
ccsd(t)
freeze core
end

task tce energy
=============================================

The job ran for a while, with the error information below:
createfile: failed ga_create size=*********
available GA memory 3669922976 bytes
createfile: failed ga_create size=*********
------------------------------------------------------------------------
------------------------------------------------------------------------
available GA memory 3669922976 bytes
createfile: failed ga_create size=*********
------------------------------------------------------------------------
------------------------------------------------------------------------
createfile: failed ga_create size=*********
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
available GA memory 3669738608 bytes
createfile: failed ga_create size=*********
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
available GA memory 3669738608 bytes
createfile: failed ga_create size=*********
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
createfile: failed ga_create size=*********
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html


For further details see manual section:




7:7:createfile: failed ga_create size=:: 1662623641
    0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html


For further details see manual section:




6:6:createfile: failed ga_create size=:: 1662623641

For further details see manual section:

                                                                        


3:3:createfile: failed ga_create size=:: 1662623641
(rank:3 hostname:c27.cluster.spms.ntu.edu.sg pid:17216):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0


For further details see manual section:



(rank:7 hostname:c27.cluster.spms.ntu.edu.sg pid:17220):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0


For further details see manual section:




------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html


For further details see manual section:




(rank:6 hostname:c27.cluster.spms.ntu.edu.sg pid:17219):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

                  
4:4:createfile: failed ga_create size=:: 1662623641
(rank:4 hostname:c27.cluster.spms.ntu.edu.sg pid:17217):ARMCI DASSERT fail. armci.c
ARMCI_Error():260 cond:0
------------------------------------------------------------------------
5:5:createfile: failed ga_create size=:: 1662623641
(rank:5 hostname:c27.cluster.spms.ntu.edu.sg pid:17218):ARMCI DASSERT fail. armci.c
ARMCI_Error():260 cond:0
1:1:createfile: failed ga_create size=:: 1662623641
(rank:1 hostname:c27.cluster.spms.ntu.edu.sg pid:17214):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
2:2:createfile: failed ga_create size=:: 1662623641
(rank:2 hostname:c27.cluster.spms.ntu.edu.sg pid:17215):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
For more information see the NWChem manual at  http://www.emsl.pnl.gov/docs/nwchem/nwchem.html


For further details see manual section:




0:0:createfile: failed ga_create size=:: 1662623641
(rank:0 hostname:c27.cluster.spms.ntu.edu.sg pid:17213):ARMCI DASSERT fail. armci.c
ARMCI_Error():260 cond:0

The computation node I use has 8 processors and 62GB RAM.

What is going wrong there?