Re: [Wien] hybridization
Thank you for the suggestions. I ran this command: Oct 31 06:51:58 PDT 2014 (x) lapw2 -up -p -alm -all .0155 .078 Oct 31 06:52:39 PDT 2014 (x) lapw2 -dn -p -alm -all .0155 .078 which gave me some case.almblmup/dn files. However, the numbering of the atoms doesn't seem right, for instance: grep jatom *.alm*up*1 2 527 533 jatom,nemin,nemax 1 526 534 jatom,nemin,nemax 7 526 534 jatom,nemin,nemax 1 526 533 jatom,nemin,nemax 1 526 532 jatom,nemin,nemax 1 524 531 jatom,nemin,nemax 1 525 531 jatom,nemin,nemax 1 525 530 jatom,nemin,nemax 9 527 533 jatom,nemin,nemax 9 526 534 jatom,nemin,nemax 9 526 533 jatom,nemin,nemax 9 526 532 jatom,nemin,nemax 9 524 531 jatom,nemin,nemax 9 525 531 jatom,nemin,nemax 9 525 530 jatom,nemin,nemax 14 525 530 jatom,nemin,nemax 10 525 530 jatom,nemin,nemax I have 16 atoms in this cell. I also tried this without -all switch, but I still have the same confusing numbering. -- Sincerely, Oliver Albertini ___ 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
[Wien] hybridization
Dear Wien2k users, I am studying hybridization between d and s orbitals, on the same atom, as it bonds to other atoms. I would like to know the makeup of this hybridized wavefunction (not just magnitude, but also sign). Even if just inside the muffin-tin, this may be helpful to me. I have looked into the lapw7 option for direct viewing of the function, but my basis set includes APW+lo. Anyway, a plot is not really necessary. I have been able to look at the density in the relevant energy window, and this shows me the general shape, but I want to know the actual mixture. -- Sincerely, Oliver Albertini ___ 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
Re: [Wien] MSR1a in case.inm but getting PRATT mixing
Is there a case.inM? On Oct 17, 2014 7:05 AM, Laurence Marks l-ma...@northwestern.edu wrote: Sorry Peter, but if every cycle is a PRATT step with 0.035 something is wrong. One way this can occur is if the mixer thinks there was no vorb in the previous cycle but there is one now (or the opposite). Then a failsafe Pratt step is used. I am not certain that a clean user message is printed out, particularly with a older version. There might be something in case.scfm or case.outputm. If nothing is apparent please send me those files and I can probably work it out. case.inorb has nothing to do with the mixer (and is ok). Ceckout in more detail what case.scfm says about mixing, but when your positions change, FRMS gets smaller and finally the forces are close to zero and the :ENE is lower than in the unrelaxed case, it should be fine. On 10/17/2014 02:43 AM, Kortan, Victoria R wrote: Thank you very much for the replies. I have deleted the *bro* files and moved the case.scf to case.scf_old, and I still get the same result ie all 18 cycles still print: :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035 Maybe there is something wrong with my case.inorb file (I'll add the text to the bottom of the e-mail, just in case the error is there). But, as has been pointed out, since :FRMS is being printed in case.scf MSR1a must be in use - so is it safe to assume this is sort of a moot point? Thanks, ~Victoria (single Er, atom #65, in Si64 supercell) case.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 65 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.63 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 -- *From:* wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Laurence Marks [l-ma...@northwestern.edu] *Sent:* Wednesday, October 15, 2014 6:28 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] MSR1a in case.inm but getting PRATT mixing First, MSR1a is a bit better in version 13, so updating would help. (13 14 are about the same, the next one should be better, fingers crossed.) There are four ways this might happen (maybe) a) You have old *bro* files around. Try deleting them. b) Something is wrong with your inorb so your U is not working right. c) Your case.scf file has some strange characters in it from an MPI problem or OS crash. Do mv case.scf case.scf_old d) Something else. The mixer thinks there is something inconsistent between the previous history files and the current cycle, so is reverting to a failsafe Pratt. If none of the above work please send case.scf to my private email. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu MURI4D.numis.northwestern.edu http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Oct 15, 2014 6:01 PM, Kortan, Victoria R victoria-povi...@uiowa.edu mailto:victoria-povi...@uiowa.edu wrote: Dear Wien Users, I am running WIEN2k_12.1 and attempting to calculate the total energy of an Er atom at an interstitial position in a 2x2x2 Si supercell with relaxed atomic positions. This is an LDA+U(for the f orbitals of the Er) spin polarized calculation. I have run (as suggested in the mixer ReadMe (VER5.3)): runsp_lapw -orb -cc 0.1 -ec 0.25 -fc 20 -p with a 1x1x1 k-mesh and RKMAX = 7 (just to get a feel for the calculation) and it looks like the calculation is headed in the correct direction (FRMS decreasing, DIS decreasing). I would like to use the MSR1a mixing method, but am having trouble making that happen. I have changed MSR1 to MSR1a in case.inm, but when I do grep :MIX case.scf I get lines like: :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035 instead of what is listed in the mixer ReadMe, ie :MIX : MSR1a REGULARIZATION I'm not sure why I'm not using MSR1a in this case, maybe I'm missing something obvious? Thanks in advance for any help/hints/advice/insight, ~Victoria ___ 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 --
Re: [Wien] rotdef problem
Yes, that seems to be running now with toler=1.d-5, thanks! Excerpts from Peter Blaha's message of 2014-10-13 07:41:21 -0400: The problem in aim comes from the fact, that your struct file contains a z-position which is very close to 1.0 (Z=0.8337) and the present default accuracy check in aim has problems with it to distinguish it from exactly 1.0. In rotdef1.f change the value of the parameter toler from 1.d-4 to 1.d-5 (maybe even smaller to d-6 or 7) and it will work. Regards Am 06.10.2014 20:09, schrieb Oliver Albertini: Dear Professor Blaha, I am writing with a question that has got me puzzled. I am looking at a structure with inversion symmetry, namely an adatom on a surface. This structure I have relaxed and calculated. When I try to look at the AIM analysis, STOP ROTDEF 0.0u 0.0s 0:00 0% 0+0k 0+0io 0pf+0w The contents of the case.output of aim says no symmetry operation found in ROTDEF. -- Sincerely, Oliver Albertini ___ 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
Re: [Wien] DOS
This may have to do with the atom's multiplicity, see: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07956.html Excerpts from Hosein Khani's message of 2014-10-02 17:13:45 -0400: After plotting DOS for orbitals totally and partially (for instance total d, dz2, dx2y2,...), it is always observed that the total DOS is not the sum of partial DOS! Could you please tell me the reason? Yours Hosein -- Sincerely, Oliver Albertini ___ 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
Re: [Wien] Xcrygen compilation
Actually, you can use Tcl/Tk 8.6, but have to include a CFLAG: -DUSE_INTERP_RESULT See this: http://www.democritos.it/pipermail/xcrysden/2013-November/001510.html Sincerely, Oliver Albertini On Thu, Jul 17, 2014 at 10:08 AM, Michael Sluydts michael.sluy...@ugent.be wrote: Well in the meanwhile I finished my compilation (the binaries may be a slightly more user and time-friendly route). My conclusions: It seems that Tcl/Tk 8.6 they removed the result method from 'Tcl_Interp' which gets accessed quite a lot and makes it fail. The readme says it supports tcl = 8.4 so practically this means you have to use 8.4 or 8.5 . Also, I think when our HPC team installed it they disabled Bwidget, I currently didn't and see that the text sometimes seems a bit (vertically) misaligned. Gavin Abo schreef op 17/07/2014 0:09: Correction: xcConfigure.sh should be in the scripts folder not the bin folder. On 7/16/2014 4:04 PM, Gavin Abo wrote: Can you tell us what kind of systems this happens on and what the errors are? The information might be helpful to others. I had xcrysden-1.5.53-linux_x86_64-semishared.tar.gz installed on a ubuntu 64 bit 14.04 LTS system. I just downloaded xcrysden-1.5.60-linux_x86_64-semishared.tar.gz from the xcrysden website, extracted it with tar xvf xcrysden-1.5.60-linux_x86_64-semishared.tar.gz, removed the xcrysden block in .bashrc for 1.5.53, ran xcConfigure.sh in the bin folder of the xcrysden installation to create a new xcrysden block for 1.5.60 in .bashrc, reloaded the new .bashrc settings (by closing terminal and opening a new one), and finally I ran xcrysden. It opens fine without any errors, but maybe I have to do other things to encounter the problems that you refer to. Has anyone worked through a .configure (or similar) script for Xcrygen. The shared semishared versions on the web page are not that compatible with recent systems, and I hate (am too lazy) to start editing makefiles by hand. ___ 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 ___ 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 ___ 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
[Wien] problem with lapw2 and parallel vector files
Dear All, I am running a k-point/mpi parallel calculation across different nodes where each node uses its own SCRATCH. After a successful convergence, I calculated the DOS (lapw2 -qtl -p), which required scp of the various vector files to the 'head' node. This makes sense to me since lapw2 -qtl runs in serial. In the normal scf cycles, lapw2 doesn't require the step of copying files to the head node. Now, I have started a new scf cycle with a new k-point list and .machines, but the calculation won't go beyond the first iteration's 'lapw2 -p -up'. It copies the remote vector files, then proceeds to run lapw2 in serial, finally stopping with an error. The error from the output is: outp.f, line 180: 1525-001 The READ statement on the file 031 cannot be completed because the end of the file was reached. The program will stop. Is it possible that something got triggered when I ran the lapw2 -p -qtl? I have even tried a clean_lapw, but still have the same problem. Sincerely, Oliver Albertini ___ 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
[Wien] lapw2 question
Hello, Looking at the User Guide, under the section about lapw2, it appears that the options for running it are x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X -all X Y] but when running DFT+U, I see in the dayfile lapw2 -dn -p -orb (11:37:30) running LAPW2 in parallel mode My question is, when running 'x lapw2 -qtl' or 'x lapw2 -emin xxx' for DOS or electron/spin density of a DFT+U calculation, do we need the -orb flag? And also, I have the same question with regard to calculations with spin-orbit coupling. Is the -so flag needed in that case? Sincerely, Oliver Albertini ___ 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
[Wien] lapw1 hangs over nfs
Hello, I am running k-point parallel over nfs, and every few iterations, a k-point process will hang, leaving 'ghost processes' visible under the top command. These processes have 0% cpu utilization. Looking at the error files, the k-point in question will have this type of error: $ cat dnlapw1_22.error Error in LAPW1 'INILPW' - can't open unit: 11 'INILPW' -filename: AgMgOCo.energydn_22 'INILPW' - status: unknown form: formatted 'LAPW1' - INILPW aborted unsuccessfully. 'Unknow' - Unknown signal received However, case.energydn_22 is present, but empty. I suspect that this could be related to network speed. Has anyone had a similar experience? Sincerely, Oliver Albertini ___ 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
Re: [Wien] error in mBJ
Make sure you use run_lapw with the '_' underscore, or else it will take run command, which is the same thing as run_lapw, with the non-existent option 'lapw'. Or, just use run (runsp) for spin polarized and never use '_lapw' again. On Fri, Dec 6, 2013 at 8:29 AM, berber mo berbermoha...@yahoo.fr wrote: *hello dear users..i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64i have a problem, with mBJ and i follow the instructions in userguide.* *i try with GaAs structure :* *berber@berber:~/WIEN2k/GaAs$ init_mbj_lapwprepared GaAs.inm_vresp and changed to R2V in GaAs.in0Now do: run_lapw -i 1 -NI# to prepare the r2v and vresp filessave_lapw -d pbe # save the pbe runinit_mbj_lapw # rerun the init script to finish mbj-initializationberber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1hup: Command not found.ERROR: option lapw does not exist !STOP LAPW0 ENDSTOP LAPW1 ENDSTOP LAPW2 ENDSTOP CORE ENDSTOP MIXER ENDSTOP MIXER ENDec cc and fc_conv 1 1 1 stopberber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NIhup: Command not found.STOP LAPW0 ENDSTOP LAPW1 ENDSTOP LAPW2 ENDSTOP CORE ENDSTOP MIXER ENDSTOP MIXER ENDec cc and fc_conv 1 1 1 stopberber@berber:~/WIEN2k/GaAs$ save_lapw -d pbeNew version of save_lapw selectedStarting save: GaAs.struct - pbe/GaAs.struct GaAs.clmsum - pbe/GaAs.clmsum GaAs.clmup - pbe/GaAs.clmup GaAs.clmdn - pbe/GaAs.clmdn GaAs.dmatup - pbe/GaAs.dmatup GaAs.dmatdn - pbe/GaAs.dmatdn GaAs.dmatud - pbe/GaAs.dmatud GaAs.eeceup - pbe/GaAs.eeceup GaAs.eecedn - pbe/GaAs.eecedn GaAs.vorbup - pbe/GaAs.vorbup GaAs.vorbdn - pbe/GaAs.vorbdn GaAs.vrespsum - pbe/GaAs.vrespsum GaAs.vrespup - pbe/GaAs.vrespup GaAs.vrespdn - pbe/GaAs.vrespdn GaAs.kgen - pbe/GaAs.kgen GaAs.kgen_fbz - pbe/GaAs.kgen_fbz GaAs.kgen_ibz - pbe/GaAs.kgen_ibz GaAs.klist - pbe/GaAs.klist GaAs.ksym - pbe/GaAs.ksym GaAs.klist_fbz - pbe/GaAs.klist_fbz GaAs.klist_ibz - pbe/GaAs.klist_ibz GaAs.klist_rfbz - pbe/GaAs.klist_rfbz GaAs.outputkgenhf - pbe/GaAs.outputkgenhf GaAs.scf - pbe/GaAs.scf GaAs.scf2 - pbe/GaAs.scf2 GaAs.scf2up - pbe/GaAs.scf2up GaAs.scf2dn - pbe/GaAs.scf2dn GaAs.in0 - pbe/GaAs.in0 GaAs.in0abp - pbe/GaAs.in0abp GaAs.in0_st - pbe/GaAs.in0_st GaAs.in0_std - pbe/GaAs.in0berber@berber:~/WIEN2k/GaAs$ init_mbj_lapwprepared GaAs.inm_vresp and changed to R2V in GaAs.in0Now do: run_lapw -i 1 -NI# to prepare the r2v and vresp filessave_lapw -d pbe # save the pbe runinit_mbj_lapw # rerun the init script to finish mbj-initializationberber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1hup: Command not found.ERROR: option lapw does not exist !STOP LAPW0 ENDSTOP LAPW1 ENDSTOP LAPW2 ENDSTOP CORE ENDSTOP MIXER ENDSTOP MIXER ENDec cc and fc_conv 1 1 1 stopberber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NIhup: Command not found.STOP LAPW0 ENDSTOP LAPW1 ENDSTOP LAPW2 ENDSTOP CORE ENDSTOP MIXER ENDSTOP MIXER ENDec cc and fc_conv 1 1 1 stopberber@berber:~/WIEN2k/GaAs$ save_lapw -d pbeNew version of save_lapw selectedStarting save: GaAs.struct - pbe/GaAs.struct GaAs.clmsum - pbe/GaAs.clmsum GaAs.clmup - pbe/GaAs.clmup GaAs.clmdn - pbe/GaAs.clmdn GaAs.dmatup - pbe/GaAs.dmatup GaAs.dmatdn - pbe/GaAs.dmatdn GaAs.dmatud - pbe/GaAs.dmatud GaAs.eeceup - pbe/GaAs.eeceup GaAs.eecedn - pbe/GaAs.eecedn GaAs.vorbup - pbe/GaAs.vorbup GaAs.vorbdn - pbe/GaAs.vorbdn GaAs.vrespsum - pbe/GaAs.vrespsum GaAs.vrespup - pbe/GaAs.vrespup GaAs.vrespdn - pbe/GaAs.vrespdn GaAs.kgen - pbe/GaAs.kgen GaAs.kgen_fbz - pbe/GaAs.kgen_fbz GaAs.kgen_ibz - pbe/GaAs.kgen_ibz GaAs.klist - pbe/GaAs.klist GaAs.ksym - pbe/GaAs.ksym GaAs.klist_fbz - pbe/GaAs.klist_fbz GaAs.klist_ibz - pbe/GaAs.klist_ibz GaAs.klist_rfbz - pbe/GaAs.klist_rfbz GaAs.outputkgenhf - pbe/GaAs.outputkgenhf GaAs.scf - pbe/GaAs.scf GaAs.scf2 - pbe/GaAs.scf2 GaAs.scf2up - pbe/GaAs.scf2up GaAs.scf2dn - pbe/GaAs.scf2dn GaAs.in0 - pbe/GaAs.in0 GaAs.in0abp - pbe/GaAs.in0abp GaAs.in0_st - pbe/GaAs.in0_st GaAs.in0_std - pbe/GaAs.in0_std GaAs.in0_tmp - pbe/GaAs.in0_tmp GaAs.in1c - pbe/GaAs.in1c GaAs.in1_st - pbe/GaAs.in1_st GaAs.in2c - pbe/GaAs.in2c GaAs.in2_ls - pbe/GaAs.in2_ls GaAs.in2_st - pbe/GaAs.in2_st GaAs.in2_sy - pbe/GaAs.in2_sy GaAs.inc - pbe/GaAs.inc GaAs.inc_st - pbe/GaAs.inc_st GaAs.inm - pbe/GaAs.inm GaAs.inm_restart_st - pbe/GaAs.inm_restart_st GaAs.inm_st - pbe/GaAs.inm_st GaAs.inm_vresp - pbe/GaAs.inm_vresp GaAs.inq - pbe/GaAs.inq GaAs.inq_st - pbe/GaAs.inq_st GaAs.inso - pbe/GaAs.inso GaAs.inst - pbe/GaAs.inst GaAs.nmat_only - pbe/GaAs.nmat_only GaAs.vsp - pbe/GaAs.vsp GaAs.vspup - pbe/GaAs.vspup GaAs.vspdn - pbe/GaAs.vspdn
Re: [Wien] MPI setup on a multicore maschine
If the jobs are all on the same localhost, then they should all be set up with the same speed: lapw0:localhost:4 localhost:4 localhost:4 granularity:1 On Tue, Oct 22, 2013 at 2:21 AM, t...@theochem.tuwien.ac.at wrote: Hi, I don't know what is the problem, but I can just say that in .machines there is no line specific for the HF module. If lapw1 and lapw2 are run in parallel, then this will be the same for hf. F. Tran On Tue, 22 Oct 2013, Martin Gmitra wrote: Dear Wien2k users, We are running recent version of Wien2k v13.1 in k-point parallelization. To perform screened HF we believe that MPI parallelization would speed up our calculations. The calculations are intended for test reasons to be run on a local multicore maschine. Our .machines file looks like: lapw0:localhost:4 1:localhost:4 2:localhost:4 hf:localhost:4 granularity:1 Invoking x lapw0 -p starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013 .machine0 : 4 processors LAPW0 END LAPW0 END LAPW0 END LAPW0 END 58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w run lapw0 in parallel while x lapw1 -up -c -p starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013 - starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013 running LAPW1 in parallel mode (using .machines) Granularity set to 1 Extrafine unset @: Expression Syntax. 0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w error: command /temp_local/CODES/WIEN2k_v13_**mpi/lapw1cpara -up -c uplapw1.def failed The parallel_options file looks like: setenv TASKSET no setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 Before starting the tests we load all libs from intel compiler sets WIENROOT and export TASKSET=no export USE_REMOTE=0 export MPI_REMOTE=0 export WIEN_GRANULARITY=1 export WIEN_MPIRUN=mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Do you have any idea while lapw1 does not start? Many thanks in advance, Martin Gmitra Uni Regensburg __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ 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
Re: [Wien] running k-point parallel across nodes
Pw-less login is working fine. To test that the environment variables are being passed through ssh: $ hostname stblade01 $ export TEST=testing $ ssh stblade02 echo $TEST testing Yes, I installed on all the nodes separately. I will mount the NFS on the nodes first to store the case directory, then I will try it with the executables. On Thu, Oct 17, 2013 at 6:02 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: I enabled the path through ssh. In /etc/ssh/sshd_config: added PermitUserEnvironment = yes and added the file ~/.ssh/environment with PATH=/usr/bin/WIEN2k/13 in it. Now the following error appears on the remote node, the local node runs fine: Unless you have exported and NFS-mounted this /usr/bin/WIEN2k directory, it seems you have installed wien2k on all your node separately ?? Consider to install it once (maybe NOT in /usr/bin, since when you upgrade your operating system, all wien2k installations are gone ...) and mount it on all other nodes. -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ 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
[Wien] running k-point parallel across nodes
Hello, To run k-point parallel across different nodes, is it enough to simply have w2k installed on all the nodes along with pw-less ssh? I have pw-less ssh working among the nodes, but when I try to run another kpoint on another node, the shell cannot find the executables: $ x lapw1 -p starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013 - starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013 running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs [1] 4653272 [2] 3605022 ksh: lapw1c: not found. ksh: fixerror_lapw: not found. ksh: /home/oliver/data/wiendir/benchmark/test_case: not found. ksh: lapw1c: not found. ksh: fixerror_lapw: not found. [2] - Done ( ( $remote $machine[$p] ... [1] + Done ( ( $remote $machine[$p] ... stblade01(1) 0.000u 0.000s 0.1 0.00% 0+0k 0+0io 0pf+0w stblade02(1) 0.000u 0.000s 0 0.00% 0+0k 0+0io 0pf+0w test_case.scf1_1: A file or directory in the path name does not exist. Summary of lapw1para: stblade01 k=1 user=0 wallclock=6 stblade02 k=1 user=0 wallclock=0 0.1u 0.1s 0:02 8% 0+0k 0+0io 0pf+0w .machines: 1:stblade01 1:stblade02 Sincerely, Oliver ___ 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
Re: [Wien] running k-point parallel across nodes
userconfig does not do anything for ksh, besides print a to-do list: !!! You are using neither csh, tcsh nor bashrc as your default !!! shell. You will have to configure your system by hand *) add WIEN2k-directory to your seach-path *) install aliases *) set environment variable EDITOR to your prefered editor *) set environment variable SCRATCH to your prefered scratch path, to use the working directory set SCRATCH to ./ *) set environment variable WIENROOT to your WIEN root directory *) set environment variable W2WEB_CASE_BASEDIR to your WIEN cases directory *) set the stacksize to unlimited *) set LD_LIBRARY_PATH (if necessary) *) if you will be using parallel execution using rsh: edit your ~/.rhosts file such that rlogin logs you on to the selected systems without asking for a password using ssh: generate keys (ssh_keygen) and distribute public key Eventually you may have to ask your system administrator In ksh, the startup script for log-in is .profile, where I had put these lines: PATH=/usr/bin:/etc:/usr/sbin:/usr/ucb:$HOME/bin:/usr/bin/X11:/sbin:/usr/vacpp/bin:/usr/bin/WIEN2k/13:/home/oliver/scripts:. export WIEN_MPIRUN='poe _EXEC_ -procs _NP_' export WIENROOT=/usr/bin/WIEN2k/13 export PATH export W2WEB_CASE_BASEDIR=/home/oliver/data/wiendir export SCRATCH=./ export EDITOR=vim if [ -f $HOME/.kshrc -a -r $HOME/.kshrc ]; then ENV=$HOME/.kshrc# set ENV if there is an rc file export ENV fi and in .kshrc (for all new shells, not just log-in) I also have the same variable settings, minus the if statement. But it seems that the non-interactive shell receives a different path: $ ssh stblade02 exec /usr/bin/ksh echo_path.sh /usr/bin:/etc:/usr/sbin:/usr/ucb:/usr/bin/X11:/sbin:/usr/java5/jre/bin:/usr/java5/bin On Wed, Oct 16, 2013 at 11:00 AM, Laurence Marks l-ma...@northwestern.eduwrote: You have to make sure that the executables path is known on the other nodes, It looks like you are using ksh (I am not very familiar with it) so you need to have appropriate lines in the initialization files ( .kshrc ??? as a guess) to set this up. The script .userconfig does this for bash/csh, not sure about ksh (never tried). On Wed, Oct 16, 2013 at 12:51 PM, Oliver Albertini o...@georgetown.edu wrote: Hello, To run k-point parallel across different nodes, is it enough to simply have w2k installed on all the nodes along with pw-less ssh? I have pw-less ssh working among the nodes, but when I try to run another kpoint on another node, the shell cannot find the executables: $ x lapw1 -p starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013 - starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013 running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs [1] 4653272 [2] 3605022 ksh: lapw1c: not found. ksh: fixerror_lapw: not found. ksh: /home/oliver/data/wiendir/benchmark/test_case: not found. ksh: lapw1c: not found. ksh: fixerror_lapw: not found. [2] - Done ( ( $remote $machine[$p] ... [1] + Done ( ( $remote $machine[$p] ... stblade01(1) 0.000u 0.000s 0.1 0.00% 0+0k 0+0io 0pf+0w stblade02(1) 0.000u 0.000s 0 0.00% 0+0k 0+0io 0pf+0w test_case.scf1_1: A file or directory in the path name does not exist. Summary of lapw1para: stblade01 k=1 user=0 wallclock=6 stblade02 k=1 user=0 wallclock=0 0.1u 0.1s 0:02 8% 0+0k 0+0io 0pf+0w .machines: 1:stblade01 1:stblade02 Sincerely, Oliver -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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 ___ 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
Re: [Wien] running k-point parallel across nodes
I enabled the path through ssh. In /etc/ssh/sshd_config: added PermitUserEnvironment = yes and added the file ~/.ssh/environment with PATH=/usr/bin/WIEN2k/13 in it. Now the following error appears on the remote node, the local node runs fine: Error in LAPW1 'INILPW' - can't open definition file ^O��^@^@^@^@^@^@^@^A^O��`�^O���^M ^@^P^@| R^P 'LAPW1' - INILPW aborted unsuccessfully. On Wed, Oct 16, 2013 at 1:19 PM, Laurence Marks l-ma...@northwestern.eduwrote: It may be that you need to add export PATH=$WIENROOT:$PATH You are going in the right direction, but since I don't have ksh I can only guess. Someone else may know (Europe perhaps asleep now). On Wed, Oct 16, 2013 at 3:15 PM, Oliver Albertini o...@georgetown.edu wrote: userconfig does not do anything for ksh, besides print a to-do list: !!! You are using neither csh, tcsh nor bashrc as your default !!! shell. You will have to configure your system by hand *) add WIEN2k-directory to your seach-path *) install aliases *) set environment variable EDITOR to your prefered editor *) set environment variable SCRATCH to your prefered scratch path, to use the working directory set SCRATCH to ./ *) set environment variable WIENROOT to your WIEN root directory *) set environment variable W2WEB_CASE_BASEDIR to your WIEN cases directory *) set the stacksize to unlimited *) set LD_LIBRARY_PATH (if necessary) *) if you will be using parallel execution using rsh: edit your ~/.rhosts file such that rlogin logs you on to the selected systems without asking for a password using ssh: generate keys (ssh_keygen) and distribute public key Eventually you may have to ask your system administrator In ksh, the startup script for log-in is .profile, where I had put these lines: PATH=/usr/bin:/etc:/usr/sbin:/usr/ucb:$HOME/bin:/usr/bin/X11:/sbin:/usr/vacpp/bin:/usr/bin/WIEN2k/13:/home/oliver/scripts:. export WIEN_MPIRUN='poe _EXEC_ -procs _NP_' export WIENROOT=/usr/bin/WIEN2k/13 export PATH export W2WEB_CASE_BASEDIR=/home/oliver/data/wiendir export SCRATCH=./ export EDITOR=vim if [ -f $HOME/.kshrc -a -r $HOME/.kshrc ]; then ENV=$HOME/.kshrc# set ENV if there is an rc file export ENV fi and in .kshrc (for all new shells, not just log-in) I also have the same variable settings, minus the if statement. But it seems that the non-interactive shell receives a different path: $ ssh stblade02 exec /usr/bin/ksh echo_path.sh /usr/bin:/etc:/usr/sbin:/usr/ucb:/usr/bin/X11:/sbin:/usr/java5/jre/bin:/usr/java5/bin On Wed, Oct 16, 2013 at 11:00 AM, Laurence Marks l-ma...@northwestern.edu wrote: You have to make sure that the executables path is known on the other nodes, It looks like you are using ksh (I am not very familiar with it) so you need to have appropriate lines in the initialization files ( .kshrc ??? as a guess) to set this up. The script .userconfig does this for bash/csh, not sure about ksh (never tried). On Wed, Oct 16, 2013 at 12:51 PM, Oliver Albertini o...@georgetown.edu wrote: Hello, To run k-point parallel across different nodes, is it enough to simply have w2k installed on all the nodes along with pw-less ssh? I have pw-less ssh working among the nodes, but when I try to run another kpoint on another node, the shell cannot find the executables: $ x lapw1 -p starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013 - starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013 running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs [1] 4653272 [2] 3605022 ksh: lapw1c: not found. ksh: fixerror_lapw: not found. ksh: /home/oliver/data/wiendir/benchmark/test_case: not found. ksh: lapw1c: not found. ksh: fixerror_lapw: not found. [2] - Done ( ( $remote $machine[$p] ... [1] + Done ( ( $remote $machine[$p] ... stblade01(1) 0.000u 0.000s 0.1 0.00% 0+0k 0+0io 0pf+0w stblade02(1) 0.000u 0.000s 0 0.00% 0+0k 0+0io 0pf+0w test_case.scf1_1: A file or directory in the path name does not exist. Summary of lapw1para: stblade01 k=1 user=0 wallclock=6 stblade02 k=1 user=0 wallclock=0 0.1u 0.1s 0:02 8% 0+0k 0+0io 0pf+0w .machines: 1:stblade01 1:stblade02 Sincerely, Oliver -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] Segmentation fault in f7splt (lapw2)
I had the same problem when I used the wrong -qarch. I had to specify pwr7 and the default from siteconfig is pwr5. If you want to find out the system architecture issue the prtconf command. On Oct 7, 2013 3:00 AM, Pavel Ondračka pavel.ondra...@email.cz wrote: Dear WIEN2k mailing list, this is a follow up to thread compilation problems on AIX with xlf90. I've finally managed to compile WIEN2k_13 on AIX 5.3, however I'm now getting a segfault when running lapw2. Segmentation fault in f7splt at line 51 in file ($t1) could not read f7splt.f (dbx) where f7splt(alm = (...), blm = (...), clm = (...), mult = 2, uenorm = 0.0028448010014590045, num = 1, coord = ' ', dmat = (...)), line 51 in f7splt.f csplit(0xfd8f50c, 0xfd8f510, 0xfd8a718, 0xfd8976c, 0xfd8f67c, 0x11023fe30, 0x110250590, 0x110260cf0), line 78 in csplit.f l2main(0xfffe340, 0xfffdb84, 0xfffe518, 0x1101ac4b0, 0x11b88, 0xfffdb80, 0xfffdb90, 0xfffdc48), line 1313 in l2main_tmp_.F lapw2(), line 605 in lapw2_tmp_.F The corresponding lines looks like this: 51 dmat(i,j,num)=dmat(i,j,num) + (alm(j)*conjg(alm(i))+ 52 blm(j)*conjg(blm(i))*uenorm+clm(j)*conjg(clm(i))+ 53 alm(j)*conjg(clm(i))*pi12lo(ipip,3)+clm(j)*conjg(alm(i))*pi12lo(ipip,3)+ 54 blm(j)*conjg(clm(i))*pe12lo(ipip,3)+clm(j)*conjg(blm(i))*pe12lo(ipip,3) ) / mult Going through all the variables shows suspicious value of ipip = -2147483648, which is used as array index for pi12lo an pe12lo causing the segfault. By grepping through SRC_lapw2 directory I can see, that all other subroutines which use ipip do something like this: $grep ipip= * csplit.f: ipip=max(ilo(l),1) d5splt.f: ipip=max(ilo(2),1) p3splt.f: ipip=max(ilo(1),1) I'm wondering if there is some similar initialization statement missing in f7splt.f and what should be ipip set to? Also I hope this isn't just some result of my inexperienced efforts to make WIEN compile on ancient AIX 5.3 or some other bad configuration. Best regards Pavel Ondračka ___ 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 ___ 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
Re: [Wien] Segmentation fault in f7splt (lapw2)
Optimization level may also be a factor. It's hard to say what the difference in compilation is for instance -O0 - -O3 - -O5. It is interesting to note that the seg fault occurs for both of us in f7splt which (I believe) is a part of the code that calculates the relative occupation of the f orbitals. I was calculating TiC when I saw that error, a system where I would not expect that code to be used. I think there are many 'unnoticed' bugs with these optimizations. For instance, compiling lapack: -O0 complies with IEEE NaN specs, while -O3 does not. But then again, it may just be a pwr5 issue. Maybe try pwr3 -O5, pwr3 -O3, pwr5 -O3, or pwr5 -O0. On Mon, Oct 7, 2013 at 9:55 AM, Pavel Ondračka pavel.ondra...@email.czwrote: Oliver Albertini píše v Po 07. 10. 2013 v 07:56 -0700: I had the same problem when I used the wrong -qarch. I had to specify pwr7 and the default from siteconfig is pwr5. If you want to find out the system architecture issue the prtconf command. Dear Oliver, thank for advice, however prtconf reports: Processor Type: PowerPC_POWER5 so I should be probably fine with -qarch=pwr5, also it's kinda strange that you fixed this by setting pwr7. I thought that those optimization flags were forward compatible... For example: IBM docs I've just googled states that -qarch=pwr3 Produces object code containing instructions that will run on the POWER5, POWER5+, POWER6, or POWER7 hardware platforms So IMHO compiling with -qarch=pwr5 for pwr7 shouldn't break anything unless some other weird stuff is going on. Best regards Pavel Ondračka On Oct 7, 2013 3:00 AM, Pavel Ondračka pavel.ondra...@email.cz wrote: Dear WIEN2k mailing list, this is a follow up to thread compilation problems on AIX with xlf90. I've finally managed to compile WIEN2k_13 on AIX 5.3, however I'm now getting a segfault when running lapw2. Segmentation fault in f7splt at line 51 in file ($t1) could not read f7splt.f (dbx) where f7splt(alm = (...), blm = (...), clm = (...), mult = 2, uenorm = 0.0028448010014590045, num = 1, coord = ' ', dmat = (...)), line 51 in f7splt.f csplit(0xfd8f50c, 0xfd8f510, 0xfd8a718, 0xfd8976c, 0xfd8f67c, 0x11023fe30, 0x110250590, 0x110260cf0), line 78 in csplit.f l2main(0xfffe340, 0xfffdb84, 0xfffe518, 0x1101ac4b0, 0x11b88, 0xfffdb80, 0xfffdb90, 0xfffdc48), line 1313 in l2main_tmp_.F lapw2(), line 605 in lapw2_tmp_.F The corresponding lines looks like this: 51 dmat(i,j,num)=dmat(i,j,num) + (alm(j)*conjg(alm(i))+ 52 blm(j)*conjg(blm(i))*uenorm+clm(j)*conjg(clm(i))+ 53 alm(j)*conjg(clm(i))*pi12lo(ipip,3)+clm(j)*conjg(alm(i))*pi12lo(ipip,3)+ 54 blm(j)*conjg(clm(i))*pe12lo(ipip,3)+clm(j)*conjg(blm(i))*pe12lo(ipip,3) ) / mult Going through all the variables shows suspicious value of ipip = -2147483648, which is used as array index for pi12lo an pe12lo causing the segfault. By grepping through SRC_lapw2 directory I can see, that all other subroutines which use ipip do something like this: $grep ipip= * csplit.f: ipip=max(ilo(l),1) d5splt.f: ipip=max(ilo(2),1) p3splt.f: ipip=max(ilo(1),1) I'm wondering if there is some similar initialization statement missing in f7splt.f and what should be ipip set to? Also I hope this isn't just some result of my inexperienced efforts to make WIEN compile on ancient AIX 5.3 or some other bad configuration. Best regards Pavel Ondračka ___ 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 ___ 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 ___ 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING
Re: [Wien] compilation problems on AIX with xlf90
Dear Pavel, I have compiled W2k13 on AIX 7.1, but never saw that error. There were other compilation errors, however. What is your version of AIX and compilation options? Oliver On Thu, Oct 3, 2013 at 3:49 AM, Pavel Ondračka pavel.ondra...@email.czwrote: Dear WIEN2k list, I'm trying to compile WIEN2k_13.1 on AIX with xlf90 compiler and I'm getting lots of those errors: (S) Expression or initial value must be evaluated at compile time. Those are originating from expressions like this: PARAMETER (PI=4D0*DATAN(1D0)) I can fix this by replacing the expression with numerical representation: PARAMETER (PI=3.14159265358979323D0) however there are many of those errors and I'm wondering if there is any better way to fix this? Best regards Pavel Ondračka ___ 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 ___ 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
Re: [Wien] wien2k installation problem on IBM Power 7
Hello Jianxin, The qmix8.F error was still present when I compiled version 13 on AIX 7.1. I also changed these manually. With version 14 of xlf90, I did not see the loop error that you mentioned, however, I did see it with version 11 of xlf90 on AIX 6.1. I did not use -qalign or -qstrict. Maybe try without these? Also I recommend using the most aggressive optimization, O5. Testing the benchmark in serial it seems to have a significant benefit. The '' issue is still present in W2k13 for the SRC_hf files (several). I added these manually. There are several other issues getting W2k to run in the AIX environment. A standard linux bc command and sleep command, for example. These can be installed with rpms. There is an issue with ESSL/Lapack naming of libraries that affects the mixer, so you should link lapack first (for the mixer only). Oliver On Wed, Jul 31, 2013 at 9:52 PM, Gavin Abo gs...@crimson.ua.edu wrote: Try changing (/1:nr/) to (/ (i,i=1,nr) /) I believe the later is a more standard equivalent syntax. On 7/31/2013 9:15 PM, Zhu, Jianxin wrote: Hi Peter and Wien2k Users, When I install wien2k on a IBM Power 7 unit with xlf90_r etc., I see the following compilation errors --- 1. In the more recent version like 12.1, a qmix8.F and SRC_hf folder are added to the package For qmix8.F, the error comes at lines like write(21,2121),XUSE,' due to touching spheres' So I manually changed it to write(21,2121) XUSE,' due to touching spheres' 2. In the subdirectory of SRC_hf, the symptom of the error is xlf90_r -O3 -qalign -qstrict -q64 -qarch=auto -c calc_rhovalvxsl_tmp_.F calc_rhovalvxsl_tmp_.F, line 25.48: 1515-019 (S) Syntax is incorrect. corresponding to the source line r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/1:nr/))-1d0)) I know that this way of coding is quite simpler but is not necessarily application to all compilers. For IBM XLF, can you suggest some option to recognize the above coding style? Otherwise, I will have to change it manually to a do-loop. Also, for the continuation of one line, for some executable statements, I need to provide a second sign like if ((nonself .eqv. .false.) .and. (diaghf .eqv. .false.)) write(21,'(:CCESUM: ,1x,f22.9,3X,(Ry))') ccesum --- if ((nonself .eqv. .false.) .and. (diaghf .eqv. .false.)) write(21,'(:CCESUM: ,1x,f22.9,3X,(Ry))') ccesum There are a lot of places ,where I have to do this. Is there a simple option for me to avoid manually changing the code? Thanks for sharing your experience. Cheers, Jianxin ___ 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 ___ 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
Re: [Wien] MPI Problem
Thanks to you both for the suggestions. The OS was recently updated beyond those versions mentioned in the link (now 6100-08). Adding the iostat statement to all the errclr.f files prevents the program from stopping altogether although error messages sill appear in the output: STOP LAPW0 END STOP LAPW0 END STOP LAPW0 END STOP LAPW0 END STOP LAPW0 END STOP LAPW1 - Error STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 - Error STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 - FERMI; weighs written STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP LAPW2 - FERMI; weighs written STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP CORE END STOP CORE END STOP MIXER END which are more prevalent when using higher processor counts. After completing a few runs with more processors, the times have continually increased: real6m43.33s user6m19.18sserial sys 0m13.59s real10m36.03s user1m4.68s 2proc sys 0m47.79s real11m11.25s user1m5.24s 4proc sys 0m52.17s real11m39.17s user1m6.18s8proc sys 1m10.65s real14m31.16s user1m7.95s 16proc sys 2m7.63s After looking into various IBM Parallel Operating Environment (poe) environmental variables (MP_SHARED_MEMORY,MP_IO_BUFFER_SIZE,MP_EAGER_LIMIT) it seems like none of them are improving performance. Any ideas why this is getting slower? On Thu, May 2, 2013 at 8:49 PM, Gavin Abo gs...@crimson.ua.edu wrote: STOP LAPW0 END inilpw.f, line 233: 1525-142 The CLOSE statement on unit 200 cannot be completed because an errno value of 2 (A file or directory in the path name does not exist.) was received while closing the file. The program will stop. STOP LAPW1 END If this is on operating system AIX 6.1 [http://zeus.theochem.tuwien.** ac.at/pipermail/wien/2013-**March/018560.htmlhttp://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018560.html], the following link mentions that a fix might be needed for some release levels: http://www-01.ibm.com/support/**docview.wss?uid=isg1IZ23555http://www-01.ibm.com/support/docview.wss?uid=isg1IZ23555 __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ 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
[Wien] MPI Problem
Dear W2K, On an AIX 560 server with 16 processors, I have been running scf for NiO supercell (2x2x2) in serial as well as MPI parallel (one kpoint). The serial version runs fine. When running in parallel, the following error appears: STOP LAPW2 - FERMI; weighs written errclr.f, line 64: 1525-014 The I/O operation on unit 99 cannot be completed because an errno value of 2 (A file or directory in the path name does not exist.) was received while opening the file. The program will stop. A similar error that appears which does not stop the program is the following: STOP LAPW0 END inilpw.f, line 233: 1525-142 The CLOSE statement on unit 200 cannot be completed because an errno value of 2 (A file or directory in the path name does not exist.) was received while closing the file. The program will stop. STOP LAPW1 END The second error is always there, while the former only appears with more than 2 (4,8 or 16) processors. Running the scf in serial took ~6.5 minutes, in parallel with two processors ~9.5 minutes. The problem occurs regardless of MPI/USER_REMOTE set to 0 or 1. My compile options: FC = xlf90 MPF = mpxlf90 CC = xlc -q64 FOPT = -O5 -qarch=pwr6 -q64 -qextname=flush:w2k_catch_signal FPOPT = -O5 -qarch=pwr6 -q64 -qfree=f90 -qextname=flush:w2k_catch_signal:fftw_mpi_execute_dft #DParallel = '-WF,-DParallel' FGEN = $(PARALLEL) LDFLAGS = -L /lapack-3.4.2/ -L /usr/lpp/ppe.poe/lib/ -L /usr/local/lib -I /usr/include -q64 -bnoquiet R_LIBS = -llapack -lessl -lfftw3 -lm -lfftw3_essl_64 RP_LIBS = $(R_LIBS) -lpessl -lmpi -lfftw3_mpi WIEN_MPI_RUN='poe _EXEC_ -procs _NP_' .machines and host.list attached. As always, any advice on this matter would be great, Oliver Albertini host.list Description: Binary data .machines Description: Binary data ___ 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
Re: [Wien] AIX PBE(?) error
Dear Wien2k users, The problem on AIX was that in the file SRC_lapw0/xcpot3.F there is a line CALL PWXAD4(IFFT1,IFFT2,IFFT3_g,TVEC,AM) The IFFT3_g goes into the call as a non-zero integer, but since it is declared as integer(C_INTPTR_T) :: ifft3_g in fft_modules.F, I believe AIX does something strange and in the routine pwxad4 it becomes a zero, with many NaNs as a result. So the general solution as suggested by Dr. Blaha is to declare a new integer in xcpot3.F called IFFT3_g1 then replace the above call with IFFT3_g1=IFFT3_g CALL PWXAD4(IFFT1,IFFT2,IFFT3_g1,TVEC,AM) This works for me. Sincerely, Oliver Albertini On Wed, Apr 3, 2013 at 5:57 AM, Luis Ogando lcoda...@gmail.com wrote: Dear Prof. Blaha, Albertini and Wien2k community, I am facing the same problem described by Prof. Albertine (in a IBM/AIX/XLF system, LSDA calculations go without error, but PBE ones fail). I am obviously very interested in solving this. If you have any news, please comment. If you need any information, please ask. All the best, Luis 2013/3/29 Peter Blaha pbl...@theochem.tuwien.ac.at Seems to be a problem in lapw0 and the interstital XC-potential. Could be due to the FFT-routines (but LDA works ??), otherwise it seems that the gradients are not calculated properly. Are you using -DFFTW2 or 3 or the default fftpack routines ? Probably one has to put some printing-debug statements into xcpot3 or vxclm2 or pwxad4/5.f Am 29.03.2013 20:39, schrieb Oliver Albertini: The case.vsp file looks similar for both (similar magnitudes). The PBE case.output0 file has a lot of NaN: SELECTED FOURIERCOEFF. OF V-XC 0 0 0 NaNQ0.0E+00NaNQ 0.0E+00 0 0 1 NaNQ NaNQNaNQ NaNQ 0 0 2 NaNQ NaNQNaNQ NaNQ 0 0 3 NaNQ NaNQNaNQ NaNQ 0 0 4 NaNQ NaNQNaNQ NaNQ 0 0 5 NaNQ NaNQNaNQ NaNQ 0 0 6 NaNQ NaNQNaNQ NaNQ 0 0 7 NaNQ NaNQNaNQ NaNQ 0 0 8 NaNQ NaNQNaNQ NaNQ 0 0 9 NaNQ NaNQNaNQ NaNQ 0 0 10 NaNQ NaNQNaNQ NaNQ 0 0 11 NaNQ NaNQNaNQ NaNQ 0 0 12 NaNQ NaNQNaNQ NaNQ 0 0 13 NaNQ NaNQNaNQ NaNQ 0 0 14 NaNQ NaNQNaNQ NaNQ 0 0 15 NaNQ NaNQNaNQ NaNQ 0 0 16 NaNQ NaNQNaNQ NaNQ 0 0 17 NaNQ NaNQNaNQ NaNQ 0 0 18 NaNQ NaNQNaNQ NaNQ 0 0 19 NaNQ NaNQNaNQ NaNQ 0 0 20 NaNQ NaNQNaNQ NaNQ 0 0 21 NaNQ NaNQNaNQ NaNQ 0 0 22 NaNQ NaNQNaNQ NaNQ 0 0 23 NaNQ NaNQNaNQ NaNQ 0 0 24 NaNQ NaNQNaNQ NaNQ The case.output1 files again seem similar, but for PBE, it has NaN under WARPING= On Fri, Mar 29, 2013 at 12:12 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pblaha@theochem.**tuwien.ac.atpbl...@theochem.tuwien.ac.at wrote: If LDA works, but PBE does not, the problem must be in lapw0. Compare case.output0 (and case.vsp) after twox lapw0 runs, one with LDA, the other with PBE. The files must be similar, but I expect some severe differences, since you seem to get no eigenvalues in case.output1 (again compare these file in an lda-gga calculation.) Am 29.03.2013 18:14, schrieb Oliver Albertini: Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-096 A data item
[Wien] AIX PBE(?) error
Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-096 A data item processed during an integer read is too large. The program will recover by assigning the data item the value 2147483647. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. stop error I determined that the read file is TiC.energy. Here is the TiC.energy file. It seems to not have any eigenvalues, only kpoints. Compared to the TiC.energy in the examples directory, it seems wrong. The read statement is expecting an int then a dble, but instead gets another kpoint. Is there any way to track down where things are going wrong? 200.3198.43117200.42221 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0 0.3 -1.56883 0.42221999.0 -3.29057 0.3997.0999.0999.0999.0999.0999.0 199.22000200.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0 -0.78000 0.3999.0999.0 0.3997.0999.0999.0999.0999.0999.0999.0 0.E+00 0.E+00 0.E+00 1 155 0 1.0 1.E-01 1.E-01-1.E-01 2 146 0 8.0 2.E-01 2.E-01-2.E-01 3 147 0 8.0 3.E-01 3.E-01-3.E-01 4 144 0 8.0 4.E-01 4.E-01-4.E-01 5 141 0 8.0 5.E-01 5.E-01-5.E-01 6 138 0 4.0 2.E-01 0.E+00 0.E+00 7 143 0 6.0 3.E-01 1.E-01-1.E-01 8 149 0 24.0 4.E-01 2.E-01-2.E-01 9 150 0 24.0 5.E-01 3.E-01-3.E-0110 146 0 24.0 6.E-01 4.E-01-4.E-0111 145 0 24.0 7.E-01 5.E-01-5.E-0112 144 0 24.0 8.E-01 6.E-01-6.E-0113 147 0 24.0 9.E-01 7.E-01-7.E-0114 149 0 24.0 1.E+00 8.E-01-8.E-0115 145 0 12.0 4.E-01 0.E+00 0.E+0016 147 0 6.0 5.E-01 1.E-01-1.E-0117 146 0 24.0 6.E-01 2.E-01-2.E-0118 142 0 24.0 7.E-01 3.E-01-3.E-0119 141 0 24.0 8.E-01 4.E-01-4.E-0120 143 0 24.0 9.E-01 5.E-01-5.E-0121 147 0 24.0 1.E+00 6.E-01-6.E-0122 149 0 12.0 6.E-01 0.E+00 0.E+0023 147 0 6.0 7.E-01 1.E-01-1.E-0124 144 0 24.0 8.E-01 2.E-01-2.E-0125 142 0 24.0 etc... It is interesting to note that when I run the same case with LSDA, it works. Also when I run NiO (which I previously did with LSDA) using PBE, the following error appears: fermi_tmp_.F, line 516: 1525-001 The READ statement on the file 12_NiO.energyup cannot be completed because the end of the file was reached. The program will stop. Thanks, Oliver ___ Wien mailing list
[Wien] AIX error in lapw2
Hello Wien2k users, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-096 A data item processed during an integer read is too large. The program will recover by assigning the data item the value 2147483647. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. stop error I determined that the read file is TiC.energy. Here is the TiC.energy file. It seems to not have any eigenvalues, only kpoints. Compared to the TiC.energy in the examples directory, it seems wrong. The read statement is expecting an int then a dble, but instead gets another kpoint. Is there any way to track down where things are going wrong? 200.3198.43117200.42221 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0 0.3 -1.56883 0.42221999.0 -3.29057 0.3997.0999.0999.0999.0999.0999.0 199.22000200.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0 -0.78000 0.3999.0999.0 0.3997.0999.0999.0999.0999.0999.0999.0 0.E+00 0.E+00 0.E+00 1 155 0 1.0 1.E-01 1.E-01-1.E-01 2 146 0 8.0 2.E-01 2.E-01-2.E-01 3 147 0 8.0 3.E-01 3.E-01-3.E-01 4 144 0 8.0 4.E-01 4.E-01-4.E-01 5 141 0 8.0 5.E-01 5.E-01-5.E-01 6 138 0 4.0 2.E-01 0.E+00 0.E+00 7 143 0 6.0 3.E-01 1.E-01-1.E-01 8 149 0 24.0 4.E-01 2.E-01-2.E-01 9 150 0 24.0 5.E-01 3.E-01-3.E-0110 146 0 24.0 6.E-01 4.E-01-4.E-0111 145 0 24.0 7.E-01 5.E-01-5.E-0112 144 0 24.0 8.E-01 6.E-01-6.E-0113 147 0 24.0 9.E-01 7.E-01-7.E-0114 149 0 24.0 1.E+00 8.E-01-8.E-0115 145 0 12.0 4.E-01 0.E+00 0.E+0016 147 0 6.0 5.E-01 1.E-01-1.E-0117 146 0 24.0 6.E-01 2.E-01-2.E-0118 142 0 24.0 7.E-01 3.E-01-3.E-0119 141 0 24.0 8.E-01 4.E-01-4.E-0120 143 0 24.0 9.E-01 5.E-01-5.E-0121 147 0 24.0 1.E+00 6.E-01-6.E-0122 149 0 12.0 6.E-01 0.E+00 0.E+0023 147 0 6.0 7.E-01 1.E-01-1.E-0124 144 0 24.0 8.E-01 2.E-01-2.E-0125 142 0 24.0 etc... It is interesting to note that when I run the same case with LSDA, it works. Also when I run NiO (which I previously did with LSDA) using PBE, the following error appears: fermi_tmp_.F, line 516: 1525-001 The READ statement on the file 12_NiO.energyup cannot be completed because the end of the file was reached. The program will stop. Thanks, Oliver ___ Wien mailing list
Re: [Wien] AIX PBE(?) error
The case.vsp file looks similar for both (similar magnitudes). The PBE case.output0 file has a lot of NaN: SELECTED FOURIERCOEFF. OF V-XC 0 0 0 NaNQ0.0E+00NaNQ0.0E+00 0 0 1 NaNQ NaNQNaNQ NaNQ 0 0 2 NaNQ NaNQNaNQ NaNQ 0 0 3 NaNQ NaNQNaNQ NaNQ 0 0 4 NaNQ NaNQNaNQ NaNQ 0 0 5 NaNQ NaNQNaNQ NaNQ 0 0 6 NaNQ NaNQNaNQ NaNQ 0 0 7 NaNQ NaNQNaNQ NaNQ 0 0 8 NaNQ NaNQNaNQ NaNQ 0 0 9 NaNQ NaNQNaNQ NaNQ 0 0 10 NaNQ NaNQNaNQ NaNQ 0 0 11 NaNQ NaNQNaNQ NaNQ 0 0 12 NaNQ NaNQNaNQ NaNQ 0 0 13 NaNQ NaNQNaNQ NaNQ 0 0 14 NaNQ NaNQNaNQ NaNQ 0 0 15 NaNQ NaNQNaNQ NaNQ 0 0 16 NaNQ NaNQNaNQ NaNQ 0 0 17 NaNQ NaNQNaNQ NaNQ 0 0 18 NaNQ NaNQNaNQ NaNQ 0 0 19 NaNQ NaNQNaNQ NaNQ 0 0 20 NaNQ NaNQNaNQ NaNQ 0 0 21 NaNQ NaNQNaNQ NaNQ 0 0 22 NaNQ NaNQNaNQ NaNQ 0 0 23 NaNQ NaNQNaNQ NaNQ 0 0 24 NaNQ NaNQNaNQ NaNQ The case.output1 files again seem similar, but for PBE, it has NaN under WARPING= On Fri, Mar 29, 2013 at 12:12 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: If LDA works, but PBE does not, the problem must be in lapw0. Compare case.output0 (and case.vsp) after twox lapw0 runs, one with LDA, the other with PBE. The files must be similar, but I expect some severe differences, since you seem to get no eigenvalues in case.output1 (again compare these file in an lda-gga calculation.) Am 29.03.2013 18:14, schrieb Oliver Albertini: Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-096 A data item processed during an integer read is too large. The program will recover by assigning the data item the value 2147483647. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. stop error I determined that the read file is TiC.energy. Here is the TiC.energy file. It seems to not have any eigenvalues, only kpoints. Compared to the TiC.energy in the examples directory, it seems wrong. The read statement is expecting an int then a dble, but instead gets another kpoint. Is there any way to track down where things are going wrong? 200.3198.43117200.42221 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0 0.3 -1.56883 0.42221999.0 -3.29057 0.3997.0999.0999.**0999.0999.0999.**0 199.22000200.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0
[Wien] IBM AIX error
Thanks to you both, I am currently using a standard lapack library. You are right, the routines dggglm and dgelsy were not present in the SRC_lib version. Removing essl resulted in even more missing routines, so I tried replacing it with standard 64 bit BLAS. It compiled, and I tried with the new mixer, but the same messages appeared as before. I am not sure what the meaning of 'syntax error on line 1 stdin' is. Yes it still happens when running x lapw2 -up. On Wed, Mar 20, 2013 at 1:07 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Unfortunately I do not have access to an AIX system, so cannot do anything myself. I recently compiled 12.1 on AIX (v 6.1) pwr6. Like Luis, I also had to make some changes to SRC's in order to finish the compilation. These were mostly issues with xlf like syntax. 9.2 was the most recent version before this. If these changes are different from those already mentioned on the mailing list (for gfortran; like comparing two logical variables with .eq.; ...), I'm always interested to know about them and if these changes are because of violations of the f90 standard (accepted by ifort), I'll put them into the next release of WIEN2k. STOP LAPW2 END syntax error on line 1 stdin You should try to find out what causes this message. x lapw2 -up does it also occur ? Then the problem is most likely in x_lapw, otherwise in runsp_lapw - mixer: since mixer is not time-critical, I'd remove the essl, but link only with a standard-lapack from the web (or with -llapack_lapw from SRC_lib (not 100% sure, all required routines are in there, since this library contains only a subset of Lapack). -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130320/89e17c26/attachment.htm
[Wien] IBM AIX error
So after making a fresh initialization, the error remains the same. The file uplapw2.error is indeed empty. The default on AIX is ksh, so I tried both #!/bin/ksh -vp and #!/bin/bsh -vf. The -p for Kourne Shell means to ignore .profile. On Wed, Mar 20, 2013 at 12:58 PM, Laurence Marks L-marks at northwestern.eduwrote: Did you run from a fresh initialization or use the old files? It could be that something went wrong before so perhaps everything is OK. Is the file uplapw2.error empty? If it is then it is something after that in lapw2para. You can edit the first line to be #!/bin/csh -vf (assuming that your csh is standard) and then do x lapw2 -up. You will get a mess of output but the bottom will give you an idea where it is failing. (You might want to do something like x lapw2 -up junk and then look at the file junk, and/or a different piping of the output which will depend upon what shell you are using.) On Wed, Mar 20, 2013 at 2:49 PM, Oliver Albertini ora at georgetown.edu wrote: Thanks to you both, I am currently using a standard lapack library. You are right, the routines dggglm and dgelsy were not present in the SRC_lib version. Removing essl resulted in even more missing routines, so I tried replacing it with standard 64 bit BLAS. It compiled, and I tried with the new mixer, but the same messages appeared as before. I am not sure what the meaning of 'syntax error on line 1 stdin' is. Yes it still happens when running x lapw2 -up. On Wed, Mar 20, 2013 at 1:07 AM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Unfortunately I do not have access to an AIX system, so cannot do anything myself. I recently compiled 12.1 on AIX (v 6.1) pwr6. Like Luis, I also had to make some changes to SRC's in order to finish the compilation. These were mostly issues with xlf like syntax. 9.2 was the most recent version before this. If these changes are different from those already mentioned on the mailing list (for gfortran; like comparing two logical variables with .eq.; ...), I'm always interested to know about them and if these changes are because of violations of the f90 standard (accepted by ifort), I'll put them into the next release of WIEN2k. STOP LAPW2 END syntax error on line 1 stdin You should try to find out what causes this message. x lapw2 -up does it also occur ? Then the problem is most likely in x_lapw, otherwise in runsp_lapw - mixer: since mixer is not time-critical, I'd remove the essl, but link only with a standard-lapack from the web (or with -llapack_lapw from SRC_lib (not 100% sure, all required routines are in there, since this library contains only a subset of Lapack). -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130320/dfbb1220/attachment.htm
[Wien] IBM AIX error
Here is the relevant info from adding the verbose flag to the x_lapw file:
set lapw2test=`echo $exe | cut -c 1-5`
if ( $lapw2test == 'lapw2' ) then
if ( ! $?in1orig ! $?band ! $?emin1 ! $?emax1 ) then
if ( -e $file.scf2$sc$updn ! -z $file.scf2$sc$updn ) then
if ( $cmplx == 'c' ) then
set eferm=`grep ':FER :' $file.scf2$sc$updn|cut -f 2 -d=`
set efold=`head -1 $file.in1$cmplx${sc}|cut -c11-17 | sed -e
s/[a-zA-Z(,=]//g`
if ( $#efold == 0 ) set efold=0.5
set eferm=`echo if($eferm $efold) {if ($eferm $efold + 0.2) {$efold +
0.2} else {$eferm} } else {if($eferm $efold - 0.2) {$efold - 0.2} else
($eferm*0
.75+$efold*0.25) } | bc -l`
syntax error on line 1 stdin
set modus=`head -1 $file.in1$cmplx${sc} | cut -c1-5`
echo $modus EF=$eferm (WFFIL, WFPRI, ENFIL, SUPWF)
$file.in1$cmplx${sc}_tmp
tail -n +2 $file.in1$cmplx${sc} $file.in1$cmplx${sc}_tmp
mv $file.in1$cmplx${sc}_tmp $file.in1$cmplx${sc}
endif
endif
endif
On Wed, Mar 20, 2013 at 3:13 PM, Oliver Albertini ora at georgetown.eduwrote:
So after making a fresh initialization, the error remains the same. The
file uplapw2.error is indeed empty. The default on AIX is ksh, so I tried
both #!/bin/ksh -vp
and #!/bin/bsh -vf. The -p for Kourne Shell means to ignore .profile.
On Wed, Mar 20, 2013 at 12:58 PM, Laurence Marks L-marks at northwestern.edu
wrote:
Did you run from a fresh initialization or use the old files? It could
be that something went wrong before so perhaps everything is OK.
Is the file uplapw2.error empty? If it is then it is something after
that in lapw2para. You can edit the first line to be
#!/bin/csh -vf
(assuming that your csh is standard) and then do x lapw2 -up. You will
get a mess of output but the bottom will give you an idea where it is
failing. (You might want to do something like x lapw2 -up junk
and then look at the file junk, and/or a different piping of the
output which will depend upon what shell you are using.)
On Wed, Mar 20, 2013 at 2:49 PM, Oliver Albertini ora at georgetown.edu
wrote:
Thanks to you both,
I am currently using a standard lapack library. You are right, the
routines
dggglm and dgelsy were not present in the SRC_lib version. Removing essl
resulted in even more missing routines, so I tried replacing it with
standard 64 bit BLAS. It compiled, and I tried with the new mixer, but
the
same messages appeared as before.
I am not sure what the meaning of 'syntax error on line 1 stdin' is.
Yes it
still happens when running x lapw2 -up.
On Wed, Mar 20, 2013 at 1:07 AM, Peter Blaha
pblaha at theochem.tuwien.ac.at
wrote:
Unfortunately I do not have access to an AIX system, so cannot do
anything
myself.
I recently compiled 12.1 on AIX (v 6.1) pwr6. Like Luis, I also had to
make some changes to SRC's in order to finish the compilation. These
were mostly issues with xlf like syntax. 9.2 was the most recent
version
before this.
If these changes are different from those already mentioned on the
mailing
list (for gfortran; like comparing two logical variables with .eq.;
...),
I'm always interested to know about them and if these changes are
because of
violations of the f90 standard (accepted by ifort), I'll put them
into the
next release of WIEN2k.
STOP LAPW2 END
syntax error on line 1 stdin
You should try to find out what causes this message.
x lapw2 -up
does it also occur ? Then the problem is most likely in x_lapw,
otherwise
in runsp_lapw
-
mixer: since mixer is not time-critical, I'd remove the essl, but link
only with a standard-lapack from the web (or with -llapack_lapw from
SRC_lib (not 100% sure, all required routines are in there, since this
library contains only a subset of Lapack).
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW:
http://info.tuwien.ac.at/theochem/
--
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] IBM AIX error
Dear WIEN2k users, I recently compiled 12.1 on AIX (v 6.1) pwr6. Like Luis, I also had to make some changes to SRC's in order to finish the compilation. These were mostly issues with xlf like syntax. 9.2 was the most recent version before this. To check the program, ran NiO 2x2x2 supercell. init_lapw went well, and upon running runsp_lapw, got the following output: # runsp_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 END syntax error on line 1 stdin STOP LAPW2 END syntax error on line 1 stdin STOP CORE END STOP CORE END STOP MIXER END Sending nohup output to nohup.out. hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 END syntax error on line 1 stdin STOP LAPW2 END syntax error on line 1 stdin STOP CORE END STOP CORE END STOP MIXER END Sending nohup output to nohup.out. hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 END syntax error on line 1 stdin STOP LAPW2 END syntax error on line 1 stdin STOP CORE END STOP CORE END STOP 1 stop error I ran a few more times with '-NI' and got a few more cycles out. The energies are reasonable in comparison with other machines. in mixer.error, the following was printed: Error in MIXER Also , the NiO.output2up/dn files have the line 'no read error', and NiO.outputm says the following: DGEEV : 2538-2099 End of input argument error reporting. For more information, refer to Engineering and Scientific Subroutine Library Guide and Reference (SA22-7904). DGEEV : 2538-2604 Execution terminating due to error count for error number 2099. Finally, the dayfile reveals the following error: error: command /usr/bin/WIEN2k/12.1/mixer mixer.def failed mixer was the last program that I compiled, and I had to install a 64-bit version of LAPACK to make this work, since the routines dggglm and dgelsy were coming back as undefined symbols. I look forward to hearing suggestions. Sincerely, Oliver Albertini -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130319/c2c008b7/attachment.htm
[Wien] Calculating the e?ective U in APW methods. NiO
Greetings, I am doing a calculation to find the effective U for NiO as outlined in the guide by Madsen and Novak (2007). I am following all the steps as closely as possible using both GGA and LDA. With the GGA calculation, I am getting convergence of F_eff ~ .494 Ry (6.72 eV) with k-mesh set to around 10 in each direction. The value that I was expecting was .438 Ry (5.96 eV), using (4) from the paper on magnetite by the same authors. In the case of using LDA, I arrive at F_eff ~ .475 Ry (6.46 eV) with less k points (7 kpoints in each direction). All these values have RKmax = 5. I have tried many things to arrive at a lower value, and the discrepancy seems a bit large. I am using version wien2k/11.1. My commandline: runsp_lapw -p -i 100 -cc .0001 -ec .0001 -I Does anyone have any suggestions on how to reproduce the results? Sincerely, Oliver Albertini -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130220/86e2d6e2/attachment.htm
