Error exit code 2

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jd140
Posts: 11
Joined: 06 Mar 2014, 17:23
First name(s): Jean-Christophe
Last name(s): Denis
Affiliation: Heriot-Watt University
Country: United Kingdom

Error exit code 2

Post by jd140 » 06 Mar 2014, 17:31

Dear all,

I get the following error messages when I'm trying to run my calculations with Dalton (quadratic response calculations, but the program aborts usually during the section "DIIS optimization of Hartree-Fock" in SIRIUS).
I have no idea what this error message is about, could you help me?

Thanks,
JCD

*****************************************
**** OUTPUT FROM DALTON SHELL SCRIPT ****
*****************************************

DALTON release 2013.0

Invocation: /shared/apps/quantum/dalton2013/dalton -N 1 -M 2000 -o F1.out -t /data/jd140_88259_dal -b /shared/apps/quantum/dalton2013/basis F1 F1

Thu Mar 6 14:55:18 GMT 2014

Calculation: F1 (input files: F1.dal and F1.mol)
PID : 29589
Input dir : /home/jd140/DaltonTest/TretiakTest/F1
Scratch dir: /data/jd140_88259_dal/DALTON_scratch_jd140/F1

--------------------------------------------------------------------------
[[63300,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:

Module: OpenFabrics (openib)
Host: compute-00-05.private.dns.zone

Another transport will be used instead, although this may result in
lower performance.
--------------------------------------------------------------------------
At line 579 of file /home/jeremy/Dalton2013/DALTON-2013.0-Source/DALTON/sirius/sirdiis.F (unit = 2, file = '/home/jd140/DaltonTest/TretiakTest/F1/F1.out')
Fortran runtime error: No such file or directory

DALTON: user specified work memory size used,
environment variable WRKMEM = "256000000"

Work memory size (LMWORK+2): 256000002 = 1.907 gigabytes; node 0

0: Directories for basis set searches:
/shared/apps/quantum/dalton2013/basis:/home/jd140/DaltonTest/TretiakTest/F1:/shared/apps/quantum/dalton2013/basis
Error in /shared/apps/quantum/dalton2013/dalton.x, exit code 2
Backup: renaming /home/jd140/DaltonTest/TretiakTest/F1/F1.tar.gz to /home/jd140/DaltonTest/TretiakTest/F1/F1.tar.gz.0
F1.tar.gz has been copied to /home/jd140/DaltonTest/TretiakTest/F1
Output is in /home/jd140/DaltonTest/TretiakTest/F1/F1.out as requested in input.
----------------------------------------------------------
WARNING for ERROR (Dalton program stopped with exit code 2)
- THEREFORE scratch directory /data/jd140_88259_dal/DALTON_scratch_jd140/F1 is not deleted
by this script so you may restart the calculation, if possible
( /data/jd140_88259_dal/DALTON_scratch_jd140/F1 may be deleted by your queueing system )
- REMEMBER to delete /data/jd140_88259_dal/DALTON_scratch_jd140/F1 yourself !!!

hjaaj
Posts: 348
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Error exit code 2

Post by hjaaj » 18 Mar 2014, 22:53

One possibility is that your calculational job (temporarily) has lost contact to your home disk with the direcotry /home/jd140/DaltonTest/TretiakTest/F1/ where you have requested the output file to be written with the option -o F1.out.
An indication that the problem is something like this is that you write that the calculation does not stop at the same place each time.

jd140
Posts: 11
Joined: 06 Mar 2014, 17:23
First name(s): Jean-Christophe
Last name(s): Denis
Affiliation: Heriot-Watt University
Country: United Kingdom

Re: Error exit code 2

Post by jd140 » 19 Mar 2014, 11:57

Hi,

Thank you for your reply. Yes, my investigations lead to a similar conclusion - I havent quite understood why this is happening though, but the error is becoming less and less frequent. I'll be in touch with my system manager, with the help of your useful reply.
JCD

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