Hi,
I've been trying to run a ccsd(t) open shell (quintet) calculation with a rohf reference.
memory stack 1500 mb heap 100 mb global 5600 mb
echo
charge 2
geometry noautoz noautosym nocenter units angstrom
Fe 0.640891400 -0.091179700 0.459135400
O -0.479888200 -1.229287500 0.264496600
N 0.450425300 -0.271719000 2.659391900
N -0.942399400 1.441011600 0.380142000
N 0.889432200 0.044805500 -1.738012800
N 2.216942800 -1.650999800 0.495864000
N 2.122883200 1.462358400 0.730912200
H 1.293533800 -0.537836300 3.166108200
H 0.083470500 0.541015900 3.152989200
H -0.726314700 2.369378300 0.019886000
H -1.678812200 1.056483800 -0.211842200
H 1.832779500 0.116843100 -2.116630900
H 0.488247300 -0.814044200 -2.114534000
H 2.821755300 -1.690239400 1.314985400
H 1.715050300 -2.538712300 0.471196400
H 2.200921300 2.090459400 -0.068261300
H 1.930808300 2.065821800 1.529813200
H -0.223218800 -1.022213800 2.812946500
H -1.388183600 1.589415300 1.284661200
H 3.065616400 1.105888700 0.883979400
H 0.361202800 0.801804300 -2.170662100
H 2.843606000 -1.663079500 -0.307700500
C -3.576064400 -3.467814800 -0.743564300
H24 -2.711758300 -2.864056000 -0.457486600
H25 -3.925529100 -3.168379800 -1.730479300
H26 -4.376115100 -3.326033100 -0.018840500
H27 -3.292576400 -4.518696300 -0.765326900
end
BASIS SPHERICAL
Fe library def2-TZVPP file /hpc/sw/nwchem-6.3-intel-impi/data/libraries/
O library def2-TZVPP file /hpc/sw/nwchem-6.3-intel-impi/data/libraries/
C library def2-TZVPP file /hpc/sw/nwchem-6.3-intel-impi/data/libraries/
H24 library def2-TZVPP file /hpc/sw/nwchem-6.3-intel-impi/data/libraries/
H25 library def2-TZVP file /hpc/sw/nwchem-6.3-intel-impi/data/libraries/
H26 library def2-TZVP file /hpc/sw/nwchem-6.3-intel-impi/data/libraries/
H27 library def2-TZVP file /hpc/sw/nwchem-6.3-intel-impi/data/libraries/
H library def2-SVP file /hpc/sw/nwchem-6.3-intel-impi/data/libraries/
N library def2-SVP file /hpc/sw/nwchem-6.3-intel-impi/data/libraries/
END
scf
thresh 1.0e-9
tol2e 1.0e-9
QUINTET
ROHF
maxiter 900
vectors output rc.movecs
end
TCE
SCF
FREEZE CORE ATOMIC
CCSD(T)
PRINT t1
tilesize 35
attilesize 40
END
TASK TCE ENERGY
Getting the following message at the end:
(rank:0 hostname:fcn19 pid:23365):ARMCI DASSERT fail. ../../ga-5-2/armci/src/devices/openib/openib.c:armci_pin_contig_hndl():1142 cond:(memhdl->memhndl!=((void *)0))
and a system message
Last System Error Message from Task 0:: Cannot allocate memory
The calculation was performed on 2 nodes 4 × 8-core each. The total memory is 256 GB per node. Nodes are connected via IB.
Below I paste the output.
Any suggestions appreciated.
Nick
Job information
---------------
hostname = fcn19
program = nwchem
date = Sun Jun 16 17:28:32 2013
compiled = Fri_May_24_16:47:23_2013
source = /scratch-local/tmp.RPlNAYnxqq/nwchem-6.3-src.2013-05-17
nwchem branch = 6.3
nwchem revision = 24252
ga revision = N/A
input = rc.nw
prefix = rc.
data base = ./rc.db
status = startup
nproc = 64
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 196608001 doubles = 1500.0 Mbytes
global = 734003200 doubles = 5600.0 Mbytes (distinct from heap & stack)
total = 943718402 doubles = 7200.0 Mbytes
verify = yes
hardfail = no
Memory Information
------------------
Available GA space size is ********** doubles
Available MA space size is 209690849 doubles
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
Integral file = ./rc.aoints.00
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 511 Max. records in file = 2968749
No. of bits per label = 16 No. of bits per value = 64
#quartets = 1.903D+07 #integrals = 3.943D+08 #direct = 0.0% #cached =100.0%
File balance: exchanges= 384 moved= 447 time= 0.0
Fock matrix recomputed
1-e file size = 164738
1-e file name = ./rc.f1
Cpu & wall time / sec 1.4 1.4
tce_ao2e: fast2e=1
half-transformed integrals in memory
2-e (intermediate) file size = 15965585100
2-e (intermediate) file name = ./rc.v2i
(rank:0 hostname:fcn19 pid:23365):ARMCI DASSERT fail. ../../ga-5-2/armci/src/devices/openib/openib.c:armci_pin_contig_hndl():1142 cond:(memhdl->memhndl!=((void *)0))
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