I always recommend user to keep the input as simple as possible.
The following input works when using 10 nodes with 8 processes each (for a total of 80 processes)
echo
memory stack 5000 mb heap 100 mb global 27000 mb noverify
start benzene
geometry
SYMMETRY c1
C 0.00000 1.40272 0.00000
H 0.00000 2.49029 0.00000
C -1.21479 0.70136 0.00000
H -2.15666 1.24515 0.00000
C -1.21479 -0.70136 0.00000
H -2.15666 -1.24515 0.00000
C 0.00000 -1.40272 0.00000
H 0.00000 -2.49029 0.00000
C 1.21479 -0.70136 0.00000
H 2.15666 -1.24515 0.00000
C 1.21479 0.70136 0.00000
H 2.15666 1.24515 0.00000
end
basis cartesian
* library aug-cc-pvtz
end
scf
singlet
THRESH 1.0e-9
maxiter 90
end
TCE
FREEZE atomic
ccsd(t)
2eorb
2emet 15
tilesize 24
attilesize 40
END
set ccsd:use_ccsd_omp T
set ccsd:use_trpdrv_omp T
task tce energy
Output snippet
4-electron integrals stored in orbital form
v2 file size = 6043878300
4-index algorithm nr. 15 is used
imaxsize = 40
imaxsize ichop = 0
starting step 1 at 87.24 secs
starting step 2 at 176.46 secs
starting step 3 at 199.18 secs
starting step 4 at 232.93 secs
done step 4 at 319.40 secs
Cpu & wall time / sec 232.9 232.2
T1-number-of-tasks 19
t1 file size = 6630
t1 file name = ./benzene.t1
t1 file handle = -998
T2-number-of-boxes 551
t2 file size = 67092525
t2 file name = ./benzene.t2
t2 file handle = -996
CCSD iterations
---------------------------------------------------------
Iter Residuum Correlation Cpu Wall
---------------------------------------------------------
NEW TASK SCHEDULING
CCSD_T1_NTS --- OK
CCSD_T2_NTS --- OK
1 0.2553083450496 -0.9715759672782 125.6 121.1
2 0.0651398915140 -0.9674552396587 126.7 121.9
3 0.0242216017050 -0.9897865752363 128.3 123.6
4 0.0104249540394 -0.9899069468234 126.0 121.4
5 0.0050915558657 -0.9919464561545 124.7 120.1
MICROCYCLE DIIS UPDATE: 5 5
6 0.0019074082373 -0.9924283406677 125.5 121.0
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