[Wien] (no subject)
Dear WIEN2K users, I just compiled WIEN2k_09.2 on linux supercomputer using Intel-10.0.023 and mkl-10.0.023. There is no problem to compile all the excutable files. But When I tried to run the run_lapw -p -i 40 -ec .001 -I. There is always something wrong as following in case.daylife file: start (Sun Jan 22 21:46:17 EST 2012) with lapw0 (4/99 to go) cycle 1 (Sun Jan 22 21:46:17 EST 2012) (4/99 to go) lapw0 -p(21:46:17) starting parallel lapw0 at Sun Jan 22 21:46:17 EST 2012 .machine0 : processorsrunning lapw0 in single mode2126.039u 3.150s 35:32.01 99.8% 0+0k 0+0io 11pf+0w lapw1 -c -p(22:21:49) starting parallel lapw1 at Sun Jan 22 22:21:49 EST 2012- starting parallel LAPW1 jobs at Sun Jan 22 22:21:49 EST 2012running LAPW1 in parallel mode (using .machines)8 number_of_parallel_jobs opt2126(1) opt2126(1) opt2126(1) opt2126(1) opt2126(1) opt2126(1) opt2126(1) opt2126(1) ** LAPW1 crashed!0.118u 0.595s 0:10.77 6.4% 0+0k 0+0io 12pf+0werror: command /nfs/10/utl0325/software/Wien2K/WIEN2k/lapw1cpara -c lapw1.def failed The lapw0 could run. But lapw1 fails. The file of lapw1.error shows LAPW0 ENDHost key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.cat: No match. Could you please tell me what's wrong here? I appreciate your help. Best Regards,Wanjian Yin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120123/b9f0e4c1/attachment.htm
[Wien] lapw1cpara -c lawp1.def failed
Dear WIEN2K users, I just compiled WIEN2k_09.2 on linux supercomputer using Intel-10.0.023 and mkl-10.0.023. There is no problem to compile all the excutable files. But When I tried to run the run_lapw -p -i 40 -ec .001 -I. There is always something wrong as following in case.daylife file: start (Sun Jan 22 21:46:17 EST 2012) with lapw0 (4/99 to go) cycle 1 (Sun Jan 22 21:46:17 EST 2012) (4/99 to go) lapw0 -p(21:46:17) starting parallel ! lapw0 at Sun Jan 22 21:46:17 EST 2012 .machine0 : processorsrunning lapw0 in single mode2126.039u 3.150s 35:32.01 99.8% 0+0k 0+0io 11pf+0w lapw1 -c -p(22:21:49) starting parallel lapw1 at Sun Jan 22 22:21:49 EST 2012- starting parallel LAPW1 jobs at Sun Jan 22 22:21:49 EST 2012running LAPW1 in parallel mode (using .machines)8 number_of_parallel_jobs opt2126(1) opt2126(1) opt2126(1) opt2126(1) opt212! 6(1) opt2126(1) opt2126(1) nb sp;opt2126(1) ** LAPW1 crashed!0.118u 0.595s 0:10.77 6.4% 0+0k 0+0io 12pf+0werror: command /nfs/10/utl0325/software/Wien2K/WIEN2k/lapw1cpara -c lapw1.def failed The lapw0 could run. But lapw1 fails. The file of lapw1.error shows LAPW0 ENDHost key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.Host key verification failed.cat: No match. Could you please tell me what's wrong here? I appreciate your help. Best Regards,Wanjian Yin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120123/6b37b6da/attachment.htm
[Wien] (no subject)
Dear Wien2K users, I am running new wien version 09.1 on a HP cluster machine with Linux operating system, fortran compiler pgi5.1. I want to do structural relaxation with spin-polarization. The program always stop after the first ionic motion and the last few lines in *.dayfile are lapw1 -c -up -p(11:17:55) starting parallel lapw1 at Tue July 7 11:17:55 CST 2009 - starting parallel LAPW1 jobs at Sat May 30 11:17:55 CST 2009 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs comp124(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w comp4(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w comp7(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w comp5(1) 0.000u 0.000s 0.01 0.00% 0+0k 0+0io 0pf+0w ** LAPW1 crashed! 0.220u 0.340s 0:07.09 7.8% 0+0k 0+0io 20418pf+0w error: command /people/software/WIEN2K_09/lapw1cpara -up -c uplapw1.def failed It is noticed that the updstart.error file is: 'DSTART' - can't open unit: 81 'DSTART' -filename: 120128.admin1.rspup 'DSTART' - status: old form: formatted I can't find the file of 120128.admin1.rspup in my directory. What's wrong? by the way, I can do the atomic relaxation in non-spinpolarized case. I searched the old digest, maybe new version of clmaddsub is needed. But I think it may be updated in new WIEN2K_09.1 version. If I was wrong, where could I get the new version? Your help will be much appreciated. Wanjian Yin Ph. D Computational Physics Department of Physics Fudan University, Shanghai, China _ Invite your mail contacts to join your friends list with Windows Live Spaces. It's easy! http://spaces.live.com/spacesapi.aspx?wx_action=createwx_url=/friends.aspxmkt=en-us -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090709/4c389b6e/attachment.htm
