Dear Professor Marks, The file W2kutils.h you sent is identical to the ones in these three directories - they are with the exact same size and I have also checked line by line - no difference found. Both of these original files in my installed WIEN are the same as the corresponding ones at the Wien2k site - I have also checked that.
The file W2kutils.c you sent is newer (last changed date Aug 2010) compared to the ones I have in the three directories (time-stamp: Jan 2010). So I replaced this file in the SRC_lapw0 directory and recompiled the WIEN2k, and run "x lapw0 -p" successfully - see below: ================ a010220 at asahi01:/data1/a010220/wiendata/SrNdCoO4> x lapw0 -p starting parallel lapw0 at Sat Jul 30 02:29:08 JST 2011 -------- .machine0 : processors running lapw0 in single mode LAPW0 END 293.950u 11.848s 5:07.46 99.4% 0+0k 0+0io 252pf+0w ================ So it seems that you've solve the problem! Should i also do the same to the file W2kutils.c for the other two (SRC_lap1,2) directories and recompile the WIEN and then run the parallel job ? Thank you so much for your time and help. Kind regards, Qiwen ------Original Message------ From:"Laurence Marks"<L-marks at northwestern.edu> To:"A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at> Cc: Subject:Re: [Wien] error "setrlimit(): Invalid argument" Date:07/29/2011 10:24:49 AM(-0500) >Please check your version of the two attached files against what you >have in SRC_lapw0,1,2 . (I think the attached is the latest version, >but please also check the Wien2k site, just one of SRC_lapw0.) If they >are different, copy what you have "somewhere" then replace them in >SRC_lapw0 (as a test), recompile and just run "x lapw0 -p". > >This may be one of many things, but it is related to these files: >a) Your C compiler is strange (which did you use, icc or gcc?) >b) Your sysadmin has prevented you as a user from making the call > >At worst, comment out the w2k_extend_limits() subroutine. Maybe your >sysadmin can help work out what is appropriate for your system -- >unfortunately C is not as standard as fortran. (We can then patch >around this in the future.) > >Quick explanation. If you look back in the mailing list, you will find >about once a week, an error/email associated with ulimit. This got >worse with openmpi since in this code there is no way to set the >stacksize. This subroutine does it for you, but is not working on your >system for some reason. There was a similar bug on a Mac which I >believe is cured with this version. > >On Fri, Jul 29, 2011 at 9:23 AM, Dr Qiwen YAO <Yao.Qiwen at nims.go.jp> wrote: >> Dear Wien2k users, >> >> I am now facing a new but related error to the previous one: Now the error >> says: setrlimit(): Invalid argument ? stop error >> My OS: Cluster, PBS Pro (SGI ProPack6SP2 AltixXE 250 2CPU/8core 32GB >> Memory), Suse Enterprise Server 10 (x86-64), I am using ssh login. >> >> After I have the supercell struct file in place and init_lapw, in the >> working directory I do "run_lapw -p -ec 0.0001" ?- then instantly I got the >> above mentioned error, the lapw does not seem to start running at all. >> >> A "ls -l *.error" gives four error files but all of them are of size of zero. >> >> Originally I traced the similar error to the Stack size setting problem, and >> with Professor Marks' help I had commented out the line "ulimit -s unlimit" >> out from my .bashrc file, and I have logout the cluster and relogin more >> than twice. >> >> I search the email achieve without result, I googled it but it points to me >> the same place as I previously had (Stack Size setting issue - but that is >> no an issue at lest in the .bashrc file anymore) - Now I don't know where to >> go from here. >> >> Any help/hint would be much appreciated. >> >> Thank you very much. >> >> Kind regards, >> Qiwen >> >> =========== >> >> ------Original Message------ >> From:"Laurence Marks"<L-marks at northwestern.edu> >> To:"A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at> >> Cc: >> Subject:Re: [Wien] commenting out the line "ulimit -s unlimit" from .bashrc? >> Date:07/29/2011 06:14:14 AM(-0500) >>>Delete the line -- if he has already set it as unlimited. >>> >>>On Fri, Jul 29, 2011 at 5:19 AM, Dr Qiwen ?YAO <Yao.Qiwen at nims.go.jp> >>>wrote: >>>> Dear Wien2k users, >>>> I've come across an issue when running WIEN2k 11 in a cluster (PBS Pro, >>>> SUSE Linux Enterprise Server 10 (x86_64)) for the Stack size setting >>>> permission: It was the system policy that a user is not allowed to set the >>>> stack size in anyway. ?That is: >>>> "ulimit -s whateveramount" is not allowed - so for the line inserted in my >>>> .bashrc file by WIEN, how do I go around this problem? The system support >>>> is not changing anything for this in his side (but he said that "the stack >>>> size is unlimited on computer nodes when users run jobs"). So can I just >>>> delete this line from the .bashrc file? Would that affect the WIEN2k >>>> execution? >>>> >>>> Thank you, >>>> >>>> Qiwen Yao >>>> >>>> ********************************************************** >>>> >>>> Dr QiWen YAO >>>> >>>> JSPS Fellow >>>> Multifunctional Materials Group >>>> Optical and Electronic Materials Unit >>>> Environment and Energy Materials Research Division >>>> >>>> National Institute for Materials Science >>>> >>>> 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan >>>> Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 >>>> >>>> ********************************************************** >>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>> >>> >>> >>>-- >>>Laurence Marks >>>Department of Materials Science and Engineering >>>MSE Rm 2036 Cook Hall >>>2220 N Campus Drive >>>Northwestern University >>>Evanston, IL 60208, USA >>>Tel: (847) 491-3996 Fax: (847) 491-7820 >>>email: L-marks at northwestern dot edu >>>Web: www.numis.northwestern.edu >>>Chair, Commission on Electron Crystallography of IUCR >>>www.numis.northwestern.edu/ >>>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 >> >> ********************************************************** >> >> Dr QiWen YAO >> >> JSPS Fellow >> Multifunctional Materials Group >> Optical and Electronic Materials Unit >> Environment and Energy Materials Research Division >> >> National Institute for Materials Science >> >> 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan >> Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 >> >> ********************************************************** >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > >-- >Laurence Marks >Department of Materials Science and Engineering >MSE Rm 2036 Cook Hall >2220 N Campus Drive >Northwestern University >Evanston, IL 60208, USA >Tel: (847) 491-3996 Fax: (847) 491-7820 >email: L-marks at northwestern dot edu >Web: www.numis.northwestern.edu >Chair, Commission on Electron Crystallography of IUCR >www.numis.northwestern.edu/ >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 > > << W2kutils.c >> > << W2kutils.h >> ********************************************************** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 **********************************************************
