Hi,
I run a (H2O)6 CCSD(T)/aug-cc-pvtz (using TCE) benchmark job on a small computer cluster with 17 nodes (24 cores and 128G Ram per node) and 408 cores in total.
Here is how I set the TCE in the input:
tce
ccsd(t)
2eorb
2emet 13
attilesize 40
tilesize 30
freeze atomic
thresh 1e-5
end
set tce:nts T
task tce energy
It successfully finish the CCSD part, but fail on immediately when it turn to plain CCSD(T) code
---------------------------------------------------------
Iter Residuum Correlation Cpu Wall
---------------------------------------------------------
NEW TASK SCHEDULING
CCSD_T1_NTS --- OK
CCSD_T2_NTS --- OK
1 0.3317148058827 -1.6443784745941 440.5 450.0
2 0.0738824894128 -1.6391115361329 413.8 423.1
3 0.0240445728371 -1.6633600842093 410.3 419.3
4 0.0096959381239 -1.6648269289426 411.1 419.9
5 0.0038460496840 -1.6665908531599 412.4 421.5
MICROCYCLE DIIS UPDATE: 5 5
6 0.0011462209806 -1.6671866836842 414.1 422.9
7 0.0004484560791 -1.6672193462235 409.4 418.4
8 0.0001857195246 -1.6672278256195 415.1 424.0
9 0.0001070545228 -1.6672297987410 414.5 424.2
10 0.0000508271267 -1.6672351367696 415.6 424.8
MICROCYCLE DIIS UPDATE: 10 5
11 0.0000182389060 -1.6672366743640 409.9 419.0
12 0.0000085843635 -1.6672383748573 416.6 425.8
-----------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -1.667238374857258
CCSD total energy / hartree = -458.072807714594376
Singles contributions
Doubles contributions
CCSD(T)
Using plain CCSD(T) code
ccsd_t: MA error sgl 337153536
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
What does the error message "ccsd_t: MA error sgl" mean? is the memory too small? How can I fix it?
Thanks!
Regards,
Dominic Chien
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