[Pw_forum] Fwd: Band calculation gets terminated

Vo, Trinh (398C) Trinh.Vo at jpl.nasa.gov
Tue Aug 26 22:34:26 CEST 2014

Hi Aditya,

I have similar problem before with a  nscf run.  I finally found out that it  was due to bus problem,  since my job was very big.  I reduced the number of CPUs per node (and of course increased number of nodes), then it worked.  You may try it again with this way to see if it solves your problem.


From: Aditya Putatunda <adityaputatunda at gmail.com<mailto:adityaputatunda at gmail.com>>
Reply-To: PWSCF Forum <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>>
Date: Tuesday, August 26, 2014 9:28 AM
To: "pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>" <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>>
Subject: [Pw_forum] Fwd: Band calculation gets terminated

Hello all,
Sorry to state, but I got no reply. I am still getting the same error while doing nscf for the DOS calculations. Please help me figure out the problem why the application terminates without putting the JOB DONE quote. Moreover I cannot use the results further for plotting the DOS.


---------- Forwarded message ----------
From: Aditya Putatunda <adityaputatunda at gmail.com<mailto:adityaputatunda at gmail.com>>
Date: Thu, Aug 21, 2014 at 8:46 AM
Subject: Band calculation gets terminated
To: pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>

Hi all,
I was doing a bands calculation for a non-metallic system of about 60 atoms. But each time the pw.x process terminates with the last line "     Writing output data file *filename*.save      " in the bands.out file. Now further when I try to collect the bands calculated by pw.x using bands.x, the process terminated abruptly with no CRASH file. Also the temp files are quite large ( >750Mb).

I am using parallel version 5.0.1 on 48 processors and have no disk/memory issues in my workstation. Has someone come across this problem or is it some system/machine specific error. Please enlighten me.

NISER, Bhubaneswar,

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