Yes, and anywhere else (mixer, perhaps some others ) -- do "ls */W2kutils.c"
N.B., of course you only need to recompile the relevant directories. On Fri, Jul 29, 2011 at 12:51 PM, Dr Qiwen YAO <Yao.Qiwen at nims.go.jp> wrote: > 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 > > ********************************************************** > > _______________________________________________ > 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
