Hello Gavin
Thanks for your reply, and apologies for my tardiness. [1] All my calculations are run in MPI-parallel on our HPC cluster. I cannot execute any 'x lapw[0,1,2] -p' command in the terminal (on the cluster login node); this results in 'pbsssh: command not found'. However, submitting via the SLURM workload manager works fine. In all my submit scripts, I specify 'setenv SCRATCH /scratch/$USER', which is the proper location of scratch storage on our HPC cluster. [2] Without having tried your example for diamond, I can report that 'run_lapw -p' followed by 'x qtl -p -telnes' works without problems for a single cell of Vanadium dioxide. However, for other systems I get the error I specified. The other systems (1) are larger, and (2) use two CPU's instead of a single CPU (.machines file are modified suitably). Checking the qtl.def file for the calculation that _did_ work, I can see that the line specifying '/scratch/chrsop/VO2.vectordn' is _also_ present here, so this is not to blame. This leaves me baffled as to what the error can be - as far as I can tell, I am trying to perform the exact same calculation for different systems. I thought maybe insufficient scratch storage could be to blame, but this would most likely show up in the 'run_lapw' cycles (I believe). [3] I am posting here the difference between qtlpara and lapw2para: $ grep "single" $WIENROOT/qtlpara_lapw testinput .processes single $ grep "single" $WIENROOT/lapw2para_lapw testinput .processes single single: echo "running in single mode" ... if this is wrong, I kindly request advice on how to fix it, so I can pass it on to our software maintenance guy. If there's anything else I can try please let me know. Best regards Christian ________________________________ Fra: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> på vegne af Gavin Abo <gs...@crimson.ua.edu> Sendt: 21. oktober 2020 07:02:01 Til: wien@zeus.theochem.tuwien.ac.at Emne: Re: [Wien] qtl: error reading parallel vectors I'm not sure about the physics of the following WIEN2k 19.2 parallel calculation (with all patches at [1] applied), but mechanically the "x qtl -p -telnes" seems to have run without error. I typically have SCRATCH in my .bashrc set to "./" but used another location "/home/username/wiendata/scratch" as seen below. Does a simple k-point parallel calculation like the one below work on your system? I haven't tried mpi parallel yet. On the other hand, I have noticed a possible issue that if one forgets to setup a .machines file and tries to run a parallel calculation that qtlpara_lapw seems to fail switching over to the serial calculation mode as shown under [2] below. If one compares for example lapw2para_lapw and qtlpara_lapw, as illustrated by [3] below, the qtlpara_lapw may be missing some additional code that could be needed to get that to work. username@computername:~/wiendata/diamond$ grep SCRATCH ~/.bashrc export SCRATCH=/home/username/wiendata/scratch username@computername:~/wiendata/diamond$ ls diamond.struct username@computername:~/wiendata/diamond$ init_lapw -b ... init_lapw finished ok username@computername:~/wiendata/diamond$ cat .machines 1:localhost 1:localhost granularity:1 extrafine:1 username@computername:~/wiendata/diamond$ run_lapw -p ... in cycle 11 ETEST: .0001457550000000 CTEST: .0033029 hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 - FERMI; weights written STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP CORE END STOP MIXER END ec cc and fc_conv 1 1 1 > stop username@computername:~/wiendata/diamond$ cp $WIENROOT/SRC_templates/case.innes diamond.innes username@computername:~/wiendata/diamond$ x qtl -p -telnes running QTL in parallel mode calculating QTL's from parallel vectors STOP QTL END 6.4u 0.1s 0:06.59 100.0% 0+0k 0+8024io 0pf+0w username@computername:~/wiendata/diamond$ cat diamond.inq 0 2.20000000000000000000 1 1 99 1 0 4 0 1 2 3 username@computername:~/wiendata/diamond$ x telnes3 STOP TELNES3 DONE 3.3u 0.0s 0:03.39 99.7% 0+0k 0+96io 0pf+0w [1] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2 [https://avatars0.githubusercontent.com/u/6389916?s=400&v=4]<https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2> WIEN2k-Patches/19.2 at master · gsabo/WIEN2k-Patches · GitHub<https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2> github.com Contribute to gsabo/WIEN2k-Patches development by creating an account on GitHub. [2] Error when qtlpara_lapw tries to switch to single mode during "x qtl -p -telnes": username@computername:~/wiendata/diamond$ cat .machine cat: .machine: No such file or directory username@computername:~/wiendata/diamond$ run_lapw -p ... in cycle 11 ETEST: .0001457550000000 CTEST: .0033029 hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END ec cc and fc_conv 1 1 1 > stop username@computername:~/wiendata/diamond$ cp $WIENROOT/SRC_templates/case.innes diamond.innes username@computername:~/wiendata/diamond$ x qtl -p -telnes single: label not found. 0.0u 0.0s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/username/WIEN2k/qtlpara qtl.def failed [3] Grep difference between qtlpara_lapw and lapw2para_lapw: username@computername:~/wiendata/diamond$ grep "single" $WIENROOT/qtlpara_lapw testinput .processes single username@computername:~/wiendata/diamond$ grep "single" $WIENROOT/lapw2para_lapw testinput .processes single single: echo "running in single mode" On 10/20/2020 12:24 PM, Christian Søndergaard Pedersen wrote:
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html