Dear All,
I am trying to run TCE procedure and after overcoming a standard
Error message about lack of memory I’ve got the error I cannot handle.
Please, let me know how I could overcome this error.
Here is the input file:
title "baseoffcd40"
start baseoffcd40
charge 0
geometry units angstroms noautoz
C 0.19987521 -2.87832891 1.80127685
H -0.44961246 -2.10902328 2.19877979
H -0.22163192 -3.84703396 2.04181991
H 1.15716784 -2.79699575 2.30185468
N -1.32275434 1.60395059 0.03938522
Co -0.00289000 0.16356710 -0.17855952
N 1.08334408 -1.42407858 0.04172029
N -1.40043711 -1.16556970 -0.24777851
C -2.63922476 1.42541926 0.08640003
C 1.51713697 2.69002496 0.19259767
C 0.34403464 3.42732630 0.24172086
C 2.92517870 3.23994317 0.30792917
H 0.45623319 4.49228897 0.34863135
C -0.97009374 2.95823062 0.17729597
C -2.22785609 3.80206069 0.24866610
C -3.35687501 2.75066756 0.29581545
H -4.10660101 2.90791220 -0.46939915
C -3.33823629 0.20656443 -0.00617359
C -2.70499767 -1.02243173 -0.16011255
C -3.38210668 -2.37953364 -0.26998656
C -2.21175357 -3.37415009 -0.06035163
H -2.16781277 -3.66536562 0.98024922
C -0.96763361 -2.55034939 -0.46110483
H -0.76320367 -2.69414623 -1.52095397
C 1.39289291 -3.73630366 -0.27528945
C 2.76017375 -3.02675034 -0.10889596
H 3.45014930 -3.25296571 -0.91177491
C 2.36983911 -1.55756126 -0.09789867
C 2.83411749 0.85604441 -0.05937781
C 3.25637640 -0.45394610 -0.18881166
C 3.80203136 2.03098576 -0.07320847
H 3.09077001 4.09212046 -0.33962044
N 1.57316693 1.29085418 0.06605212
H -3.82315236 -2.49011560 -1.25630721
C 0.38011598 -2.70829505 0.28638879
H 1.19866263 -3.91303099 -1.32784187
H 1.35093133 -4.68864067 0.23664498
H 3.24885888 -3.29803320 0.82149058
H 4.30402512 -0.64636572 -0.30964195
H 4.62614982 1.87193497 0.60914950
H 4.22060883 2.13879340 -1.06819458
H 3.13185917 3.56261816 1.32411822
H -2.31968813 4.44198896 -0.62319198
H -2.23291069 4.44682193 1.11951952
H -4.40717755 0.23595541 0.06901173
H -3.86960904 2.74664758 1.25119229
H -2.32235157 -4.27362425 -0.65210048
C 0.14962255 0.34128558 -2.29384890
H 0.13240408 1.40505537 -2.45274790
H 1.09454432 -0.11883757 -2.52603806
H -0.70731726 -0.17362158 -2.69016294
H -4.17567754 -2.50471439 0.45501031
end
basis
C library "6-31G"
H library "6-31G"
Co library "6-31G**"
N library "6-31G"
end
SCF
DOUBLET
ROHF
maxiter 2000
END
TCE
SCF
CCSD(T)
io ga
2eorb
2emet 13
FREEZE 10
FREEZE virtual 213
cuda 1
END
TASK TCE ENERGY
And here is the error file:
General Information
-------------------
Number of processors : 16
Wavefunction type : Restricted open-shell Hartree-Fock
No. of electrons : 207
Alpha electrons : 104
Beta electrons : 103
No. of orbitals : 632
Alpha orbitals : 316
Beta orbitals : 316
Alpha frozen cores : 0
Beta frozen cores : 0
Alpha frozen virtuals : 213
Beta frozen virtuals : 213
Spin multiplicity : doublet
Number of AO functions : 316
Number of AO shells : 189
Use of symmetry is : off
Symmetry adaption is : off
Schwarz screening : 0.10D-09
Correlation Information
-----------------------
Calculation type : Coupled-cluster singles & doubles w/ perturbation
Perturbative correction : (T)
Max iterations : 100
Residual threshold : 0.10D-06
T(0) DIIS level shift : 0.00D+00
L(0) DIIS level shift : 0.00D+00
T(1) DIIS level shift : 0.00D+00
L(1) DIIS level shift : 0.00D+00
T(R) DIIS level shift : 0.00D+00
T(I) DIIS level shift : 0.00D+00
CC-T/L Amplitude update : 5-th order DIIS
I/O scheme : Global Array Library
L-threshold : 0.10D-06
EOM-threshold : 0.10D-06
no EOMCCSD initial starts read in
TCE RESTART OPTIONS
READ_INT: F
WRITE_INT: F
READ_TA: F
WRITE_TA: F
READ_XA: F
WRITE_XA: F
READ_IN3: F
WRITE_IN3: F
Memory Information
------------------
Available GA space size is 419230688 doubles
Available MA space size is 26109036 doubles
Maximum block size 20 doubles
MA_verify_allocator_stuff: starting scan ...
MA_verify_allocator_stuff: starting scan ...
stack block 'sorted MO index', handle 5MA_verify_allocator_stuff: starting scan ...
, address 0x1fb65690:
current right signature 206 != proper right signature 1431655765
stack block 'sorted evl', handle 4, address 0x1fb65d60:
current right signature 1005633536 != proper right signature 1431655765
stack block 'sorted irs', handle 30, address 0x1fb66430:
current right signature 0 != proper right signature 1431655765
stack block 'sorted spins', handle 29, address 0x1fb66b00:
current right signature 2 != proper right signature 1431655765
stack block 'sorted MO coeffs', handle 28, address 0x1fb671d0:
current checksum 9064918658076196178 != stored checksum 13802930454526446985
1:Segmentation Violation error, status=: 11
(rank:1 hostname:c438-702.stampede.tacc.utexas.edu pid:23951):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
Last System Error Message from Task 1:: No such file or directory
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