Try to remove the "lapw0" string from the .machines file, so it reads:
1:nx1 1:nx1 1:nx62 1:nx62 granularity:1 extrafine:1 If it will not work, also try running lapw0 in serial mode : lapw0:nx1 1:nx1 1:nx1 1:nx62 1:nx62 granularity:1 extrafine:1 also, take a look at the scripts which generate the proper .machines file: http://www.wien2k.at/reg_user/faq/pbs.html regards, Yurko On 23 February 2010 06:24, Zhiyong Zhang <zyzhang at stanford.edu> wrote: > OK. Here are some more clues about the problem: > > forrtl: severe (64): input conversion error, unit 19, file > /home/zzhang/wien2k-runs/lapw/TiC/TiC.vns > Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source > lapw1 ? ? ? ? ? ? ?00000000004E6F1E ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?00000000004E611A ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?000000000049FB76 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?000000000046D75A ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?000000000046CD76 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?0000000000486885 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?00000000004540F8 ?rdswar_ ? ? ? ? ? ? ? ? ? ?29 > ?rdswar_tmp_.F > lapw1 ? ? ? ? ? ? ?0000000000435FD3 ?inilpw_ ? ? ? ? ? ? ? ? ? 393 ?inilpw.f > lapw1 ? ? ? ? ? ? ?0000000000438224 ?MAIN__ ? ? ? ? ? ? ? ? ? ? 41 > ?lapw1_tmp_.F > lapw1 ? ? ? ? ? ? ?0000000000404422 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > libc.so.6 ? ? ? ? ?0000003E1251C40B ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > lapw1 ? ? ? ? ? ? ?000000000040436A ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > > I checked the TiC.vns in the parallel calculation and found the following > (Please note the NaN entries): > > ? ? TOTAL POTENTIAL IN INTERSTITIAL > > ? ? ? ? ? ? ? ?136 NUMBER OF PW > ? ? ? 0 ? ?0 ? ?0 NaN ? ? ? ? ? ? ? ?0.000000000000E+00 > ? ? ?-1 ? -1 ? -1 0.966480192428E-08 0.000000000000E+00 > ? ? ? 0 ? ?0 ? -2 0.237305964226E-06 0.000000000000E+00 > ? ? ? 0 ? -2 ? -2 0.383070560427E-08 0.000000000000E+00 > ? ? ?-1 ? -1 ? -3-0.108089242452E-08 0.000000000000E+00 > > However, in the TiC.vns from the serial run, which seem to have worked fine, > I found the following: > > ? ? TOTAL POTENTIAL IN INTERSTITIAL > > ? ? ? ? ? ? ? ?136 NUMBER OF PW > ? ? ? 0 ? ?0 ? ?0-0.227173083856E-01 0.000000000000E+00 > ? ? ?-1 ? -1 ? -1 0.114592956480E-02 0.000000000000E+00 > ? ? ? 0 ? ?0 ? -2-0.115420958078E-01 0.000000000000E+00 > ? ? ? 0 ? -2 ? -2 0.184312999415E-01 0.000000000000E+00 > ? ? ?-1 ? -1 ? -3-0.137802961139E-03 0.000000000000E+00 > ? ? ?-2 ? -2 ? -2-0.285539143809E-02 0.000000000000E+00 > > Does anybody have any clue about the problem? > > Thanks again, > > Zhiyong > > > ----- Original Message ----- > From: "Zhiyong Zhang" <zyzhang at stanford.edu> > To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> > Sent: Monday, February 22, 2010 9:15:44 PM GMT -08:00 US/Canada Pacific > Subject: Re: [Wien] parallel wien2k > > Hello Ricardo and All, > > Thank you for the information. I think you are right that part of the problem > is because no forces printed. The example I am using is the TiC in the user > guide. when I used "run_lapw -i 40 0.001 -I" in serial mode it worked fine. > > The problem "/home/zzhang/wien2k/lapw1para lapw1.def" seems to be due to the > .machines file definition. If I remove the "lapw1:nx1 ?nx1 ?nx62 ?nx62" from > the .machines file ans use the following .machines file, > > lapw0:nx1 ?nx1 ?nx62 ?nx62 > 1:nx1 > 1:nx1 > 1:nx62 > 1:nx62 > granularity:1 > extrafine:1 > > Then the LAPW1 can run in parallel. > > Does this mean that lapw1/2 can only be run in k-point parallel mode, not > fine grain MPI mode? > > How ever, I still got the following error in TiC.dayfile: > > 4 number_of_parallel_jobs > ? ? nx1(11) 0.226u 0.017s 0.31 76.18% ? ? ?0+0k 0+0io 0pf+0w > ? ? nx1(11) 0.224u 0.009s 0.31 73.04% ? ? ?0+0k 0+0io 0pf+0w > ? ? nx62(11) 0.222u 0.008s 0.32 71.21% ? ? ?0+0k 0+0io 0pf+0w > ? ? nx62(11) 0.222u 0.010s 0.26 88.21% ? ? ?0+0k 0+0io 0pf+0w > ? ? nx1(1) 0.224u 0.008s 0.26 88.89% ? ? ?0+0k 0+0io 0pf+0w > ? ? nx1(1) 0.223u 0.008s 0.26 88.17% ? ? ?0+0k 0+0io 0pf+0w > ? ? nx62(1) 0.222u 0.009s 0.26 86.19% ? ? ?0+0k 0+0io 0pf+0w > ** ?LAPW1 crashed! > 0.062u 0.436s 0:11.45 4.2% ? ? ?0+0k 0+0io 0pf+0w > error: command ? /home/zzhang/wien2k/lapw1para lapw1.def ? failed > > Which files should I read to find possible causes of the crash? I looked the > *.error files but can't seem to find anything useful. > > Best, > Zhiyong > > > > ----- Original Message ----- > From: "Ricardo Faccio" <rfaccio at fq.edu.uy> > To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> > Sent: Monday, February 22, 2010 8:28:35 PM GMT -08:00 US/Canada Pacific > Subject: Re: [Wien] parallel wien2k > > Hi Zhiyong > What is your test case? remember that forces are printed if you have atoms > located in general positions. For example, Fe in the bcc space group, will > not print forces, since all atoms have the same symmetric environment. > Regards > Ricardo > > -- > ?------------------------------------------------------------------------- > ----- ? Dr. Ricardo Faccio > > ?Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA > ?Facultad de Qu?mica, Universidad de la Rep?blica > ? ? ? Av. Gral. Flores 2124, C.C. 1157 > ? ? ? C.P. 11800, Montevideo, Uruguay. > ?E-mail: rfaccio at fq.edu.uy > ?Phone: 598 2 9241860 Int. 109 > ? ? ? ? ? ? 598 2 9290705 > ?Fax: ? ?598 2 9241906 > ?Web: ?http://cryssmat.fq.edu.uy/ricardo/ricardo.htm > >> Dear All, >> >> >> >> I am trying to test wien2k in parallel mode and I got into some problem. I >> am using >> >> >> >> run_lapw -p -i 40 -fc 0.001 -I >> >> >> >> If I use a number of 0.001 for the option fc above, I got the following >> error: >> >> >> >> Force-convergence not possible. Forces not present. >> >> >> >> If I do not use a number for the -fc option, but use "run_lapw -p -i 40 >> -fc >> -I" instead >> >> >> >> Then lapw0 finishes without a problem but the program doesn't branch to >> lapw1. An error message is generated when doing the test >> >> >> >> "if ($fcut == "0") goto lapw1 >> >> >> >> I was able to do "run_lapw -p -i 40 -I", without the "-fc" option at all >> and >> was able to finish "lapw0 -p" and then start "lapw1 -p" but got into the >> following error: >> >> >> >> error: command ? /home/zzhang/wien2k/lapw1para lapw1.def ? failed >> >> >> >> Does anybody have similar problems and know how to fix this? >> >> >> >> It does the following: >> >> >> >> running LAPW1 in parallel mode (using .machines) >> >> >> >> and the .machines file is as follows: >> >> >> >> # >> >> lapw0:nx1 ?nx1 ?nx62 ?nx62 >> >> lapw1:nx1 ?nx1 ?nx62 ?nx62 >> >> lapw2:nx1 ?nx1 ?nx62 ?nx62 >> >> 1:nx1 >> >> 1:nx1 >> >> 1:nx62 >> >> 1:nx62 >> >> granularity:1 >> >> extrafine:1 >> >> >> >> Thanks, >> >> Zhiyong >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
