Dear Peter, I pull the discussion back to the mailing list.
For the observations I made these days, they were collected on the machine under Mac OSX 10.6.8 installed with Intel Compiler 11.1/089. Therefore, the program listed only the error --- forrtl: severe (24): end-of-file during read, unit 30, file /Users/jxzhu/Research/lapw_dta/fcc-Np/fcc-Np.energysoup I just tested the case on another machine under Mac OSX 10.7.4 installed with Intel Composer 2013.1.119. There is more information given in addition to error --- forrtl: severe (24): end-of-file during read, unit 30, file /Users/jxzhu/Research/lapw_dta/fcc-Np/fcc-Np.energysoup Image PC Routine Line Source Stack trace terminated abnormally. cp: .in.tmp: No such file or directory > stop error The OPTIONS for all wien2k.12.1 compilations on these machines is the same and has the following current:FOPT:-free -mp1 -prec-div -pc80 -pad -align -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -DFFTW3 current:LDFLAGS:$(FOPT) -L/opt/intel/Composer/mkl/lib current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/opt/local/fftw3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Do you have a suggestion on the change with compiler option to get a simple fix? Thanks, Jianxin -----Original Message----- From: Peter Blaha <pbl...@theochem.tuwien.ac.at> List-Post: wien@zeus.theochem.tuwien.ac.at Date: Thu, 20 Dec 2012 10:11:06 +0100 To: Jian-Xin Zhu <jxzhu at lanl.gov> Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX >Seems to be some compiler bug. Always possible (and of course of >interest for other mac users as well !) > >Am 20.12.2012 05:42, schrieb Zhu, Jianxin: >> Dear Peter, >> >> I take this discussion off the mailing list. Since the issue is so >> specific, >> I am afraid it will offend other users if I post it to the mailing list. >> >> I have done a few more tests. The issue becomes even more interesting. >> >> When I simply insert the following >> >> !BGN JXZ >> write(*,*) 'Finish initialization of structure parameter in >>lapwso!' >> !END JXZ >> >> between line 57 and line 58 in the original lapwso.f file, that is, >> >> >> ... >> CALL init_struct >> !BGN JXZ >> write(*,*) 'Finish initialization of structure parameter in >>lapwso!' >> !END JXZ >> CALL init_ams >> ... >> >> the code then runs just fine regardless of how long the absolute path of >> SCRATCH. >> By this, I mean that the command line script "runsp_lapw -so -orb -cc >> 0.0001 -NI -i 10", runs successfully. >> >> But I don't understand why it works this way. >> >> Best regards, >> >> Jianxin >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> -----Original Message----- >> From: Peter Blaha <pblaha at theochem.tuwien.ac.at> >> Reply-To: A Mailing list for WIEN2k users >><wien at zeus.theochem.tuwien.ac.at> >> Date: Tue, 18 Dec 2012 07:55:08 +0100 >> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> >> Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so >> -orb"on Mac OSX >> >>> Of course SO breaks cubic symmetry and reduces symmetry. You MUST use >>> symmetso during >>> initso. >>> However, it is not necessary to change from F to P symmetry and >>>introduce >>> 4 atoms, unless you want to introduce some possible non-equivalency of >>>the >>> atoms in your cell. >>> >>> In any case, this cannot be the reason about your SCRATCH-problem, >>>which >>> seems >>> to be something completely different now... >>> >>> Am 17.12.2012 21:15, schrieb Zhu, Jianxin: >>>> Peter, >>>> >>>> Instead of doing change to the source code, I am asking myself a >>>> question. >>>> For an original fcc structure in the paramagnetic state, by which I >>>>mean >>>> there is only one atom in case.struct, >>>> can it still be used for the "runsp_lapw -so -orb" for a ferromagnetic >>>> state? >>>> >>>> The answer seems to be negative. >>>> Because when we have spin-orbit coupling in a magnetic state, the >>>> symmetry >>>> can be reduced and the equivalent atoms can be reduced. >>>> However, if the structure file has only one atom (like fcc Fe), there >>>>is >>>> no degree of freedom to adjust the number of non-equivalent atoms. >>>> Therefore, I change the structure file to have 4 atoms (the same >>>> element, >>>> two non-equivalent types) like >>>> >>>> >>>> P LATTICE,NONEQUIV.ATOMS: 2221_Pm-3m >>>> MODE OF CALC=RELA unit=bohr >>>> 8.140000 8.140000 8.140000 90.000000 90.000000 90.000000 >>>> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 >>>> MULT= 1 ISPLIT= 2 >>>> Np1 NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 93.0 >>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>>> 0.0000000 1.0000000 0.0000000 >>>> 0.0000000 0.0000000 1.0000000 >>>> ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000 >>>> MULT= 3 ISPLIT=-2 >>>> -2: X=0.00000000 Y=0.50000000 Z=0.50000000 >>>> -2: X=0.50000000 Y=0.00000000 Z=0.50000000 >>>> Np2 NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 93.0 >>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>>> 0.0000000 1.0000000 0.0000000 >>>> 0.0000000 0.0000000 1.0000000 >>>> 48 NUMBER OF SYMMETRY OPERATIONS >>>> -1 0 0 0.00000000 >>>> 0-1 0 0.00000000 >>>> 0 0-1 0.00000000 >>>> .... >>>> >>>> >>>> During the initso_lapw run, I accept the new structure file from >>>> symmetso. >>>> The new structure file then contains >>>> >>>> P 3 221 >>>> RELA >>>> 8.140000 8.140000 8.140000 90.000000 90.000000 90.000000 >>>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 >>>> MULT= 1 ISPLIT=-2 >>>> Np1 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 93.00000 >>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>>> 0.0000000 1.0000000 0.0000000 >>>> 0.0000000 0.0000000 1.0000000 >>>> ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000 >>>> MULT= 1 ISPLIT=-2 >>>> Np2 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 93.00000 >>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>>> 0.0000000 1.0000000 0.0000000 >>>> 0.0000000 0.0000000 1.0000000 >>>> ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000 >>>> MULT= 2 ISPLIT= 8 >>>> -3: X=0.50000000 Y=0.00000000 Z=0.50000000 >>>> Np3 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 93.00000 >>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>>> 0.0000000 1.0000000 0.0000000 >>>> 0.0000000 0.0000000 1.0000000 >>>> 16 NUMBER OF SYMMETRY OPERATIONS >>>> 1 0 0 0.00000000 >>>> 0 1 0 0.00000000 >>>> 0 0 1 0.00000000 >>>> ... >>>> >>>> Now the code runs properly on my Mac OSX machines. >>>> >>>> Please advise whether this adjustment makes sense to you. >>>> >>>> >>>> Best regards, >>>> >>>> Jianxin >>>> >>>> >>>> >>>> >>>> >>>> >>>> -----Original Message----- >>>> From: Peter Blaha <pblaha at theochem.tuwien.ac.at> >>>> Reply-To: A Mailing list for WIEN2k users >>>> <wien at zeus.theochem.tuwien.ac.at> >>>> Date: Mon, 17 Dec 2012 17:52:30 +0100 >>>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> >>>> Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so >>>> -orb"on Mac OSX >>>> >>>>> I have another guess, also I'm not sure if it fixes the problem. It >>>>> could be that some long pathnames get truncated: >>>>> >>>>> When reading the filnames which are stored in the def files, some >>>>> "older" programs (like lapwso) have still >>>>> >>>>> character*80 ...,fname,... >>>>> >>>>> while others have changed this to character*180 >>>>> >>>>> Change in lapwso.f: >>>>> >>>>> character*80 deffn,errfn,fname >>>>> to >>>>> character*80 deffn,errfn >>>>> character*180 fname >>>>> >>>>> >>>>> Let me know if this fixes the problem. >>>>> >>>>> PS: Is there no other information when lapwso does not write the >>>>> energyso files ? It should complain that it cannot read the vector >>>>> files. >>>>> >>>>> *error files, *outputso file ??? >>>>> >>>>> >>>>> >>>>> On 12/17/2012 04:38 PM, Zhu, Jianxin wrote: >>>>>> Peter, >>>>>> >>>>>> >>>>>> >>>>>> -----Original Message----- >>>>>> From: Peter Blaha <pblaha at theochem.tuwien.ac.at> >>>>>> Reply-To: A Mailing list for WIEN2k users >>>>>> <wien at zeus.theochem.tuwien.ac.at> >>>>>> Date: Mon, 17 Dec 2012 07:59:04 +0100 >>>>>> To: A Mailing list for WIEN2k users >>>>>><wien at zeus.theochem.tuwien.ac.at> >>>>>> Subject: Re: [Wien] Some interesting observation with "runsp_lapw >>>>>>-so >>>>>> -orb"on Mac OSX >>>>>> >>>>>>> I do not have a Mac, so cannot test it. But: >>>>>>> >>>>>>> does the $SCRATCH directory exist ? >>>>>>> >>>>>>> what gives: ls -alsrp $SCRATCH >>>>>>> >>>>>>> do you see the vectorup/dn file generated by lapw1 ? >>>>>> >>>>>> ...4312510 Dec 17 08:32 nfcc.vectordn >>>>>> ...205826 Dec 17 08:32 nfcc.vectorsodn >>>>>> ...205826 Dec 17 08:32 nfcc.vectorsoup >>>>>> ...4312510 Dec 17 08:32 nfcc.vectorup >>>>>> >>>>>> >>>>>> >>>>>> >>>>>>> >>>>>>> cat uplapw1.def >>>>>>> cat lapwso.def >>>>>> >>>>>> cat uplapw1.def >>>>>> 4,'nfcc.klist', 'unknown','formatted',0 >>>>>> 5,'nfcc.in1', 'old', 'formatted',0 >>>>>> 6,'nfcc.output1up','unknown','formatted',0 >>>>>> 10,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorup', >>>>>> 'unknown','unformatted',9000 >>>>>> 11,'nfcc.energyup', 'unknown','formatted',0 >>>>>> 18,'nfcc.vspup', 'old', 'formatted',0 >>>>>> 19,'nfcc.vnsup', 'unknown','formatted',0 >>>>>> 20,'nfcc.struct', 'old', 'formatted',0 >>>>>> 21,'nfcc.scf1up', 'unknown','formatted',0 >>>>>> 55,'nfcc.vec', 'unknown','formatted',0 >>>>>> 71,'nfcc.nshup', 'unknown','formatted',0 >>>>>> >>>>>>200,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.storeHinvup', >>>>>> 'replace','unformatted',9000 >>>>>> >>>>>> >>>>>> >>>>>> cat lapwso.def >>>>>> 4 ,'nfcc.in1', 'old', 'formatted',0 >>>>>> 5 ,'nfcc.inso', 'old', 'formatted',0 >>>>>> 6 ,'nfcc.outputso', 'unknown','formatted',0 >>>>>> 8 ,'nfcc.scfso', 'unknown','formatted',0 >>>>>> 9 ,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectordn', >>>>>> 'old', 'unformatted',9000 >>>>>> 10 ,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorup', >>>>>> 'unknown', 'unformatted',9000 >>>>>> 18,'nfcc.vspdn', 'old','formatted',0 >>>>>> 19,'nfcc.vspup', 'unknown','formatted',0 >>>>>> 20 ,'nfcc.struct', 'old', 'formatted',0 >>>>>> 22,'nfcc.vnsdn', 'old','formatted',0 >>>>>> 23,'nfcc.vnsup', 'unknown','formatted',0 >>>>>> 41,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorsodn', >>>>>> 'unknown','unformatted',9000 >>>>>> 42,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorsoup', >>>>>> 'unknown','unformatted',9000 >>>>>> 44,'nfcc.vect1', 'unknown','unformatted',9000 >>>>>> 45,'nfcc.normsodn', 'unknown','formatted',0 >>>>>> 46,'nfcc.normsoup', 'unknown','formatted',0 >>>>>> 51,'nfcc.energysodn', 'unknown','formatted',9000 >>>>>> 52,'nfcc.energysoup', 'unknown','formatted',9000 >>>>>> 53,'nfcc.energydum', 'unknown','formatted',9000 >>>>>> 54,'nfcc.energydn', 'old','formatted',9000 >>>>>> 55 ,'nfcc.energyup', 'unknown', 'formatted',9000 >>>>>> 11,'nfcc.vorbdn', 'unknown','formatted',0 >>>>>> 12,'nfcc.vorbup', 'unknown','formatted',0 >>>>>> 13,'nfcc.vorbdu', 'unknown','formatted',0 >>>>>> >>>>>> >>>>>> >>>>>>> >>>>>>> Are the definitions correct ? Do you see the correct path in these >>>>>>> def >>>>>>> files >>>>>>> for the vector files ? Or is a "/" missing ??? >>>>>> >>>>>> I see the correct path and no "/" is missing. >>>>>> >>>>>>> >>>>>>> Maybe the Mac-filesystem does not allow for a path of arbitrary >>>>>>> lenght >>>>>>> (similar as >>>>>>> upper/lower case problems ....) ? >>>>>> >>>>>> >>>>>> If I run other modes like "runsp_lapw -so" or "runsp_lapw -orb", >>>>>>etc., >>>>>> there is no problem. >>>>>> >>>>>>> >>>>>>> Eventually, set the SCRATCH variable to >>>>>>> /Volumes/Macintosh_HD2/scratch/wien2k_scratch/ >>>>>>> (with a "/" at the end). The wien2k-scripts should append this >>>>>>> automatically, but maybe >>>>>>> the sed command behaves differently on the Mac ? >>>>>> >>>>>> >>>>>> As shown above with "cat", the slash "/" is indeed appended >>>>>> automatically. >>>>>> >>>>>> >>>>>> Thanks, >>>>>> >>>>>> Jianxin >>>>>> >>>>>> >>>>>> >>>>>> >>>>>> >>>>>>> >>>>>>> Am 17.12.2012 06:02, schrieb Zhu, Jianxin: >>>>>>>> Dear Peter and Wien2k users, >>>>>>>> >>>>>>>> I think it is much more fruitful to get help from you. >>>>>>>> >>>>>>>> I have always been observing interesting issues with "runsp_lapw >>>>>>>>?so >>>>>>>> ?orb" (or "runsp_c_lapw ?so ?orb") on my Mac OSX machine. >>>>>>>> >>>>>>>> If I define the scratch as something like --- >>>>>>>> >>>>>>>> [] jxzhu% echo $SCRATCH >>>>>>>> /Volumes/Macintosh_HD2/scratch/wien2k_scratch >>>>>>>> >>>>>>>> By running wien2k with the above mentioned mode, I get the error >>>>>>>> >>>>>>>> >>>>>>>> [] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1 >>>>>>>> LAPW0 END >>>>>>>> ORB END >>>>>>>> ORB END >>>>>>>> LAPW1 END >>>>>>>> LAPW1 END >>>>>>>> LAPWSO END >>>>>>>> forrtl: severe (59): list-directed I/O syntax error, unit 30, file >>>>>>>> /Users/jxzhu/nfcc/nfcc.energysoup >>>>>>>> Image PC Routine Line >>>>>>>> Source >>>>>>>> lapw2c 00000001001274AC Unknown Unknown >>>>>>>> Unknown >>>>>>>> lapw2c 0000000100125FD4 Unknown Unknown >>>>>>>> Unknown >>>>>>>> lapw2c 00000001000F852E Unknown Unknown >>>>>>>> Unknown >>>>>>>> lapw2c 00000001000AF83A Unknown Unknown >>>>>>>> Unknown >>>>>>>> lapw2c 00000001000AF009 Unknown Unknown >>>>>>>> Unknown >>>>>>>> lapw2c 00000001000DA81E Unknown Unknown >>>>>>>> Unknown >>>>>>>> lapw2c 000000010003AF56 _fermi_tetra_ 516 >>>>>>>> fermi_tmp_.F >>>>>>>> lapw2c 000000010003A476 _fermi_ 111 >>>>>>>> fermi_tmp_.F >>>>>>>> lapw2c 000000010006E463 _MAIN__ 278 >>>>>>>> lapw2_tmp_.F >>>>>>>> lapw2c 000000010000108C Unknown Unknown >>>>>>>> Unknown >>>>>>>> lapw2c 0000000100001024 Unknown Unknown >>>>>>>> Unknown >>>>>>>> >>>>>>>> > stop error >>>>>>>> >>>>>>>> >>>>>>>> The problem is that the "x lapwso ?up ?orb" does not generate >>>>>>>> eigenvalues properly. >>>>>>>> >>>>>>>> However, if I specify the scratch as something below (or with the >>>>>>>> absolute path being not greater than 22 characters in length) >>>>>>>> >>>>>>>> [] jxzhu% echo $SCRATCH >>>>>>>> /Users/jxzhu/scratch >>>>>>>> >>>>>>>> By running wien2k with the above mentioned mode, no error appears >>>>>>>> >>>>>>>> [] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1 >>>>>>>> LAPW0 END >>>>>>>> ORB END >>>>>>>> ORB END >>>>>>>> LAPW1 END >>>>>>>> LAPW1 END >>>>>>>> LAPWSO END >>>>>>>> LAPW2 END >>>>>>>> LAPW2 END >>>>>>>> LAPWDM END >>>>>>>> CORE END >>>>>>>> CORE END >>>>>>>> MIXER END >>>>>>>> >>>>>>>> > charge in SCF NOT CONVERGED >>>>>>>> >>>>>>>> If I look into the file nfcc.energysoup, I see the command "x >>>>>>>>lapwso >>>>>>>> ?up ?orb" does generate eigenvalues properly. >>>>>>>> >>>>>>>> This kind of issues only happen on Mac OSX machines (I am using >>>>>>>> 10.6.8, >>>>>>>> and the wien2k is compiled with Intel 11.1/089) but not on linux >>>>>>>> machines. >>>>>>>> In addition, on the same Mac OSX machine, the running modes like >>>>>>>> "runsp_lapw ?so" and "runsp_lapw ?orb" simply work fine. >>>>>>>> >>>>>>>> I very much appreciate if you can help reproduce this on your Mac >>>>>>>> OSX >>>>>>>> machines and share your experience on how to fix it (if it is >>>>>>>>true). >>>>>>>> >>>>>>>> Sincerely yours, >>>>>>>> >>>>>>>> Jianxin >>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>> _______________________________________________ >>>>>>>> Wien mailing list >>>>>>>> Wien at zeus.theochem.tuwien.ac.at >>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>>> >>>>>>> >>>>>>> -- >>>>>>> ----------------------------------------- >>>>>>> Peter Blaha >>>>>>> Inst. Materials Chemistry, TU Vienna >>>>>>> Getreidemarkt 9, A-1060 Vienna, Austria >>>>>>> Tel: +43-1-5880115671 >>>>>>> Fax: +43-1-5880115698 >>>>>>> email: pblaha at theochem.tuwien.ac.at >>>>>>> ----------------------------------------- >>>>>>> _______________________________________________ >>>>>>> Wien mailing list >>>>>>> Wien at zeus.theochem.tuwien.ac.at >>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> >>>>>> _______________________________________________ >>>>>> Wien mailing list >>>>>> Wien at zeus.theochem.tuwien.ac.at >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> >>>>> >>>>> -- >>>>> >>>>> 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.at WWW: >>>>> 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 >>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>> >>> -- >>> ----------------------------------------- >>> Peter Blaha >>> Inst. Materials Chemistry, TU Vienna >>> Getreidemarkt 9, A-1060 Vienna, Austria >>> Tel: +43-1-5880115671 >>> Fax: +43-1-5880115698 >>> email: pblaha at theochem.tuwien.ac.at >>> ----------------------------------------- >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > >-- >Peter Blaha >Inst.Materials Chemistry >TU Vienna >Getreidemarkt 9 >A-1060 Vienna >Austria >+43-1-5880115671