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?