iOpenShell » Q-Chem specific questions » hanging job during constrained dihedral scans

hanging job during constrained dihedral scans

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Author Post
Member
Registered: Feb 2008
Posts: 33
Hello All,

I am performing constrained scans at the M08-SO/(varying basis set) level of theory for oxygenated hydrocarbon species. I am running a couple dozen jobs and noticed that only about a half successfully finished, which leads me to believe this might be a job handler (sun grid engine, in this case) problem, but I wanted to bring it up here anyway. The ones that do fail print to the qchem.out file up to some like :

A total of 1 constraints

1
1 3.0100000
2 12.0100000
3 10.0100000
4 13.0100000
5 14.0100000
6 180.0000000
7-180.0000000
8 15.0000000
9 0.0000000
10 0.0000000

There are no error messages. It also doesn't seem to matter if I'm running these jobs in parallel or serial. I've also checked the scratch files and it seems these failing jobs just 'run' for a few min and then take up their allotted walltime, and finally abort. Any suggestions? Thanks.
Member
Registered: Nov 2007
Posts: 110
Location: Q-Chem Inc.
Can you provide the Q-Chem input file?
Member
Registered: Feb 2008
Posts: 33
Sure, an example is below. I've provided the complete output as well.

$rem
JOBTYPE pes_scan
EXCHANGE M062X
BASIS gen
GUI=2
UNRESTRICTED TRUE
CORRELATION NONE
$end

$scan
tors 4 3 5 7 180 -180 15
$end

$comment
c5h11o-1
$end

$molecule
READ c5h11o-3MG3S.out
$end

$basis
H 0
S 3 1.00
3.386500000000E+01 2.549380000000E-02
5.094790000000E+00 1.903730000000E-01
1.158790000000E+00 8.521610000000E-01
S 1 1.00
3.258400000000E-01 1.000000000000E+00
S 1 1.00
1.027410000000E-01 1.000000000000E+00
S 1 1.00
3.600000000000E-02 1.000000000000E+00
P 1 1.00
1.500000000000E+00 1.000000000000E+00
P 1 1.00
3.750000000000E-01 1.000000000000E+00
****
C 0
S 6 1.00
4.563240000000E+03 1.966650000000E-03
6.820240000000E+02 1.523060000000E-02
1.549730000000E+02 7.612690000000E-02
4.445530000000E+01 2.608010000000E-01
1.302900000000E+01 6.164620000000E-01
1.827730000000E+00 2.210060000000E-01
S 3 1.00
2.096420000000E+01 1.146600000000E-01
4.803310000000E+00 9.199990000000E-01
1.459330000000E+00 -3.030680000000E-03
S 1 1.00
4.834560000000E-01 1.000000000000E+00
S 1 1.00
1.455850000000E-01 1.000000000000E+00
S 1 1.00
4.380000000000E-02 1.000000000000E+00
P 3 1.00
2.096420000000E+01 4.024870000000E-02
4.803310000000E+00 2.375940000000E-01
1.459330000000E+00 8.158540000000E-01
P 1 1.00
4.834560000000E-01 1.000000000000E+00
P 1 1.00
1.455850000000E-01 1.000000000000E+00
P 1 1.00
4.380000000000E-02 1.000000000000E+00
D 1 1.00
1.252000000000E+00 1.000000000000E+00
D 1 1.00
3.130000000000E-01 1.000000000000E+00
F 1 1.00
8.000000000000E-01 1.000000000000E+00
****
O 0
S 6 1.00
8.588500000000E+03 1.895150000000E-03
1.297230000000E+03 1.438590000000E-02
2.992960000000E+02 7.073200000000E-02
8.737710000000E+01 2.400010000000E-01
2.567890000000E+01 5.947970000000E-01
3.740040000000E+00 2.808020000000E-01
S 3 1.00
4.211750000000E+01 1.138890000000E-01
9.628370000000E+00 9.208110000000E-01
2.853320000000E+00 -3.274470000000E-03
S 1 1.00
9.056610000000E-01 1.000000000000E+00
S 1 1.00
2.556110000000E-01 1.000000000000E+00
S 1 1.00
8.450000000000E