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| 4:21:42 AM PDT - Wed, Sep 4th 2013 |
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Dear Developer,
Is there any keyboard to terminate the calculation smoothly instead of sudden killing by queuing system.
For example, in some codes (e.g pwscf) there are two ways,
1. one put the time limit in the input "max_seconds=xxxxxxx"
2. create a file with the name of ".EXIT" in the working directory.
My problem is that when my "freq numerical" calculation stops (kills) by queuing system, I can't restart it properly,
and, restart works for 5 steps, and crashes.
I have all the files:
HS.b HS.c HS.fdrst HS.movecs HS.p HS.db HS.movecs.hess HS.zmat
but no "_dipole" file was created, during the calculation.
Initial INPUT file is the following and for restart I used restart key;;;
echo
start HS
title "Benzene"
charge 0
GEOMETRY units angstroms print xyz center autosym
SYMMETRY group D6h
LOAD format xyz select init.xyz
end
basis
* library 3-21G
end
dft
XC b3lyp
MULT 1
DIRECT
ITERATIONS 500
MULLIKEN
PRINT "mulliken ao"
end
DRIVER
MAXITER 200
XYZ optimized_trajectroy.xyz
END
TASK dft freq numerical
Thanks in advance, for any help and idea.
Best Regards;
Shahab
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S. Shahab Naghavi
(SISSA)
Scuola Internazionale Superiore di Studi Avanzati
Via Bonomea 265, Tireste, Italy
Phone: +39-403787448
Email(1): snaghavi@sissa.it
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| 12:10:18 PM PDT - Mon, Sep 9th 2013 |
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Shahab
NWChem has a way to detecting the remaining wall time in a queueing system and terminate the SCF codes (HF, DFT and CCSD). At any given SCF cycle, if the walltime remaining is not enough, the code stops (since your case if a numerical frequence, you have multiple SCF/DFT runs part of it)
However, this is not enabled by default at compile time and works only for certain queuing systems.
For example, if you use PBS, you need to compile the util directory by setting the env. variable PBS (SLURM for SLURM).
Cheers, Edo
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