| 2:32:40 AM PST - Fri, Nov 10th 2017 |
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Quote:Edoapra Nov 8th 3:35 pmTry this tce input section
tce
freeze atomic
ccsd(t)
maxiter 1100
lshift 0.4
thresh 1.0d-5
tilesize 24
attilesize 30
io ga
2eorb
2emet 13
diis 11
end
Dear Edoapra,
Thank you for your suggestion, I've run the job with new tce section , and again it ends up with different but quite similar error.
Could it be also something with memory limits?
Should I increase number of nodes or memory size ?
I wonder also if it is possible to find the universal input file for other metals, or in NWChem the input files will be different for each atomic system like for other 3rd row transition metals and for other spin states?
This is my input file and ones again the error that appears:
echo
start Sc
title "Sc, CCSD(T)/aug-cc-pVTZ energy"
memory stack 2000 mb heap 100 mb global 2000 mb noverify
charge 0
geometry
Sc 0.00000000 0.00000000 0.00000000
end
basis spherical
Sc library aug-cc-pvdz
end
scf
quartet ; rohf
end
tce
freeze atomic
ccsd(t)
maxiter 1100
lshift 0.4
thresh 1.0d-5
tilesize 24
attilesize 30
io ga
2eorb
2emet 13
diis 11
end
task tce energy
Error:
33a (alpha) 17a (alpha) --- 12a (alpha) 11a (alpha) 0.3877664385
33a (alpha) 32a (alpha) --- 11a (alpha) 12a (alpha) 0.1577169409
33a (alpha) 32a (alpha) --- 12a (alpha) 11a (alpha) -0.1577169330
14a (alpha) 46a (alpha) --- 11a (alpha) 12a (alpha) -0.1399880233
14a (alpha) 46a (alpha) --- 12a (alpha) 11a (alpha) 0.1399880043
15a (alpha) 45a (alpha) --- 11a (alpha) 12a (alpha) 0.1399880233
15a (alpha) 45a (alpha) --- 12a (alpha) 11a (alpha) -0.1399880043
16a (alpha) 48a (alpha) --- 11a (alpha) 12a (alpha) -0.2013751515
16a (alpha) 48a (alpha) --- 12a (alpha) 11a (alpha) 0.2013751156
17a (alpha) 47a (alpha) --- 11a (alpha) 12a (alpha) 0.2013751516
17a (alpha) 47a (alpha) --- 12a (alpha) 11a (alpha) -0.2013751155
CCSD(T)
Using plain CCSD(T) code
total no. of tasks 4
total no. of tasks / no. procs 0
wl_min 328509 8.3
wl_max 373248 8.5
thresh for no. of tasks 125
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
nwchem 0000000005476B25 Unknown Unknown Unknown
nwchem 0000000005474747 Unknown Unknown Unknown
nwchem 000000000541F924 Unknown Unknown Unknown
nwchem 000000000541F736 Unknown Unknown Unknown
nwchem 00000000053BAE06 Unknown Unknown Unknown
nwchem 00000000053C11B0 Unknown Unknown Unknown
nwchem 00000000051B2300 Unknown Unknown Unknown
nwchem 0000000001CE8363 Unknown Unknown Unknown
nwchem 000000000183ED07 Unknown Unknown Unknown
nwchem 000000000183A4A5 Unknown Unknown Unknown
nwchem 0000000000420BC7 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
nwchem 0000000005476B25 Unknown Unknown Unknown
nwchem 0000000005474747 Unknown Unknown Unknown
nwchem 000000000541F924 Unknown Unknown Unknown
nwchem 000000000541F736 Unknown Unknown Unknown
nwchem 00000000053BAE06 Unknown Unknown Unknown
nwchem 00000000053C11B0 Unknown Unknown Unknown
nwchem 00000000051B2300 Unknown Unknown Unknown
nwchem 0000000001CE8363 Unknown Unknown Unknown
(long, long similar section here)
nwchem 000000000041FE8A Unknown Unknown Unknown
nwchem 00000000004133EF Unknown Unknown Unknown
nwchem 000000000040AA80 Unknown Unknown Unknown
nwchem 000000000040A59E Unknown Unknown Unknown
nwchem 0000000005495B00 Unknown Unknown Unknown
nwchem 000000000040A487 Unknown Unknown Unknown
srun: error: nid00626: task 97: Exited with exit code 174
srun: Terminating job step 8266983.0
srun: error: nid00611: tasks 41,44-46: Exited with exit code 174
srun: error: nid00612: tasks 64,68,74,76-78,86: Exited with exit code 174
srun: error: nid00610: tasks 0-5,7,9-13,15,21-26,28-30: Exited with exit code 174
slurmstepd: error: *** STEP 8266983.0 ON nid00610 CANCELLED AT 2017-11-09T22:04:58 ***
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
srun: error: nid00611: tasks 32-40,42-43,47-50,52-63: Killed
srun: error: nid00610: tasks 6,8,14,16-20,27,31: Killed
srun: error: nid00612: tasks 65-67,69-73,75,79-85,87-95: Killed
srun: error: nid00626: tasks 96,98-127: Killed
srun: error: nid00611: task 51: Killed
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