Do not call mpirun yourself -- it is called by run_lapw. What is your $WIENROOT/parallel_options file? It was setup during installation, and needs to be correct for your srun environment.
What is in case.scf0, case.output000* and lapw0.error? These may indicate what you did wrong. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Mon, Oct 12, 2020, 15:17 Christian Søndergaard Pedersen <chr...@dtu.dk> wrote: > Dear everybody > > > I am following up on this thread to report on two separate errors in my > attempts to properly parallellize a calculation. For the first, a > calculation utilized 0.00% of available CPU resources. My .machines file > looks like this: > > > # > dstart:g004:8 g010:8 g011:8 g040:8 > lapw0:g004:8 g010:8 g011:8 g040:8 > 1:g004:16 > 1:g010:16 > 1:g011:16 > 1:g040:16 > > With my submit script calling the following commands: > > > srun hostname -s > slurm.hosts > > run_lapw -p > > x qtl -p -telnes > > > Of course, the job didn't reach x qtl. The resultant case.dayfile is > short, so I am dumping all of it here: > > Calculating test-machines in /path/to/directory > on node.host.name.dtu.dk with PID XXXXX > using WIEN2k_19.1 (Release 25/6/2019) in > /path/to/installation/directory/WIEN2k/19.1-intel-2019a > > > start (Mon Oct 12 19:04:06 CEST 2020) with lapw0 (40/99 to go) > > cycle 1 (Mon Oct 12 19:04:06 CEST 2020) (40/99 to go) > > > lapw0 -p (19:04:06) starting parallel lapw0 at Mon Oct 12 19:04:06 > CEST 2020 > -------- .machine0 : 32 processors > [1] 16095 > > > The .machine0 file displays the lines > > g004 [repeated for 8 lines] > g010 [repeated for 8 lines] > g011 [repeated for 8 lines] > g040 [repeated for 8 lines] > > which tells me that the .machines file works as intended, and that the > cause of the problem is located somewhere else. Which brings me to the > second error, which occured when I tried calling mpirun explicitly like so: > > srun hostname -s > slurm.hosts > mpirun run_lapw -p > mpirun qtl -p -telnes > > from within the job script. This crashed the job right away. The > lapw0.error file prints out "Error in Parallel lapw0" and "check ERROR > FILES!" a number of times. The case.clmsum file is present and looks > correct, and the .machines file looks like the one from before (with > different node numbers). However, the .machine0 file now looks like: > > g094 > g094 > g094 > g081 > g081 > g08g094 > g094 > g094 > g094 > g094 > [...] > > I.e. there's an error on line 6, where a node is not properly named and a > line break is missing. The dayfile repeatedly prints out "> stop error" a > total of sixteen times. I don't know if the above .machine0 file is the > culprit, but it seems the obvious conclusion. Any help in this matter will > be much appreciated. > > Best regards > Christian > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HfFpsmCVflsbQjgThWcuh7q8HHICdTWqPtl-ppytordiJbv_sciV0av016hMB6ImR3gClg$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HfFpsmCVflsbQjgThWcuh7q8HHICdTWqPtl-ppytordiJbv_sciV0av016hMB6J__JRiLw$ >
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