[Wien] problem in installation
Dear WIEN2k users and developers, I have a problem in installation of WIEN2k 11 using intel composer xe 2011. I have downloaded the intel fortran composer xe 2011 from the trial using site. It was succesfully installed in my ubuntu 11.10 64 bit. My computer is having intel centrino duo.?I have followed the instructions given in the user guide provided by intel. I have also added in my bashrc the following line export PATH=$PATH:/opt/intel/bin/ source /opt/intel/bin/compilervars.sh intel64 I got the following message before doing the siteconfiguration. You seem to have installed the ifort compiler at opt/intel/composer_xe_2011_sp1.9.293/bin/intel64/ifort Please remember VERSION and PAT for later reference Ypur MKLROOT variable is: /opt/intel/composer_xe_2011_sp1.9.293/mkl I do not find the MKL_TARGET_ARCH variable (needed only for ifort v12) Please help. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120426/7f16aec7/attachment.htm
[Wien] problem in installation
The problem was reported on the list before (1/18/2012), the solution seemed to be to add to bashrc the line for 64 bit: export MKL_TARGET_ARCH=intel64 On 4/25/2012 10:35 PM, Jameson Maibam wrote: Dear WIEN2k users and developers, I have a problem in installation of WIEN2k 11 using intel composer xe 2011. I have downloaded the intel fortran composer xe 2011 from the trial using site. It was succesfully installed in my ubuntu 11.10 64 bit. My computer is having intel centrino duo. I have followed the instructions given in the user guide provided by intel. I have also added in my bashrc the following line export PATH=$PATH:/opt/intel/bin/ /source /opt/intel/bin/compilervars.sh intel64/ I got the following message before doing the siteconfiguration. You seem to have installed the ifort compiler at opt/intel/composer_xe_2011_sp1.9.293/bin/intel64/ifort Please remember VERSION and PAT for later reference Ypur MKLROOT variable is: /opt/intel/composer_xe_2011_sp1.9.293/mkl *I do not find the MKL_TARGET_ARCH variable (needed only for ifort v12) Please help.* ___ 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/20120425/d00328a6/attachment-0001.htm
[Wien] lapwso.def crash
Dear P. Blaha, I am using wien2k_11 and I want to do the spin?orbit coupling calculation after LSDA+U. First, initso_lapw Then, runsp_lapw ?orb -so ?ec 0.1 ?cc 0.0001 ?i 200 ?p But it is stopped error. The .dayfile file: cycle 1 (Wed Apr 25 18:59:14 CST 2012) (200/99 to go) lapw0 -p(18:59:14) starting parallel lapw0 at Wed Apr 25 18:59:14 CST 2012 .machine0 : 1 processors running lapw0 remotely on fu02-ib 0.025u 0.039s 0:38.54 0.1% 0+0k 0+0io 0pf+0w orb -up -p (18:59:52) 0.006u 0.008s 0:00.01 0.0% 0+0k 0+0io 0pf+0w orb -dn -p (18:59:53) 0.007u 0.006s 0:00.01 0.0% 0+0k 0+0io 0pf+0w lapw1 -up -p (18:59:53) starting parallel lapw1 at Wed Apr 25 18:59:53 CST 2012 - starting parallel LAPW1 jobs at Wed Apr 25 18:59:53 CST 2012 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs fu02-ib(1) 502.649u 2.333s 8:26.00 99.7% 0+0k 0+0io 0pf+0w Summary of lapw1para: fu02-ib k=1 user=502.649wallclock=506 503.567u 3.179s 8:27.43 99.8% 0+0k 0+0io 0pf+0w lapw1 -dn -p (19:08:20) starting parallel lapw1 at Wed Apr 25 19:08:20 CST 2012 - starting parallel LAPW1 jobs at Wed Apr 25 19:08:20 CST 2012 running LAPW1 in parallel mode (using .machines.help) 1 number_of_parallel_jobs fu02-ib(1) 498.879u 2.476s 8:21.79 99.9% 0+0k 0+0io 0pf+0w Summary of lapw1para: fu02-ib k=1 user=498.879wallclock=501.79 499.786u 3.362s 8:23.35 99.9% 0+0k 0+0io 0pf+0w lapwso -up -orb -p (19:16:44) running LAPWSO in parallel mode ** LAPWSO crashed! 0.022u 0.092s 0:01.11 9.9% 0+0k 0+0io 0pf+0w error: command /home/ISSP2/tliu/WIEN2k_11/lapwsopara -up lapwso.def failed stop error The lapwso.error file is only show: Error in Parallel. And the .outputso file is empty. My job error file: LAPW0 END ORB END ORB END .mist: Permission denied. LAPW1 END .mist: Permission denied. LAPW1 END OPEN FAILED lsof: status error on /tmp/mpd2.console*95305.mu01*: No such file or directory lsof 4.78 latest revision: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/ latest FAQ: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/FAQ latest man page: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/lsof_man Addition, when I do initso_lapw, the below information are appear. Is it right or not ? Is this the crux of the matter? Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y 90.090.01.60017545409372 F 0.999568464480303 0.000E+000 0.000E+000 -2.937490113157312E-002 1.00 0.000E+000 6.123233995736766E-017 6.123233995736766E-017 1.00 gamma not equal 90 gamma not equal 90 alpha(3) .gt. 91.0; reset to 90.1 4.554u 8.300s 0:12.89 99.6%0+0k 0+0io 1pf+0w Finally, is it related with the direction of magnetization and spacegroup? The .inso file: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 0 number of atoms with RLO 13 1 2 3 4 7 8 9 10 11 12 13 14 15 number of atoms without SO, atomnumbers -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120426/4c1cdac5/attachment.htm
[Wien] DOS
Hello! I'm trying to determine the electronic structure of binary compound but when I plot its DOS, the antisymmetric gap which is an intrinsic property of each binary compound, have not appeared in valence band. .However, when i plot the Band structure this antisymmetric gap appear but xspagetti give this note: error reading QTLs (inconsistent qtl-file): band: 20 k-point: 38 execution continued without fat-bands ... I have tryed to correct the in1 file but the problem still ( the antissymetric gap have not appeared) Can you help me and thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120426/344b4708/attachment.htm
[Wien] Seg Fault during Bandstructure Calculation
Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti from w2web, I immediately receive the following: Commandline: x spaghetti Program input is: Segmentation fault 0.072u 0.035s 0:00.43 23.2% 0+0k 0+4io 84pf+0w error: command /Applications/WIEN2K/spaghetti spaghetti.def failed No errors are given when running lawp1 -band from w2web or the command line. The k-mesh was created using XCrysDen. Any input into this issue would be greatly appreciated as I've made no progress on it in days. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca
[Wien] Seg Fault during Bandstructure Calculation
Have you ever successfully run spaghetti on a different case ? Did you insert EF into case.insp (instead of the ) ? Hard to guess something specific. Am 26.04.2012 17:04, schrieb Aaron Sutton: Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti from w2web, I immediately receive the following: Commandline: x spaghetti Program input is: Segmentation fault 0.072u 0.035s 0:00.43 23.2% 0+0k 0+4io 84pf+0w error: command /Applications/WIEN2K/spaghetti spaghetti.def failed No errors are given when running lawp1 -band from w2web or the command line. The k-mesh was created using XCrysDen. Any input into this issue would be greatly appreciated as I've made no progress on it in days. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca ___ 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.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] DOS
The message about reading the QTLs is not error, just an information. spaghetti dedected a case.qtl file (from your DOS calculation and noticed that it does not fit to the bandstructure mesh. Thus one cannot make fat-bands. To get rid of the message, either run also thex lapw2 -qtl -band switch, or remove and case.qtl. Am 26.04.2012 11:37, schrieb ben amara imen: Hello! I'm trying to determine the electronic structure of binary compound but when I plot its DOS, the antisymmetric gap which is an intrinsic property of each binary compound, have not appeared in valence band. .However, when i plot the Band structure this antisymmetric gap appear but xspagetti give this note: error reading QTLs (inconsistent qtl-file): band: 20 k-point: 38 execution continued without fat-bands ... I have tryed to correct the in1 file but the problem still ( the antissymetric gap have not appeared) Can you help me and thanks in advance ___ 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.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] lapwso.def crash
The only interesting message is: OPEN FAILED also: .mist: Permission denied. is very strange ?? It must have to do with your files (wrong names, permissions,... ?) I don't think it has to do with magnetization directions, as your inputfiles looked ok. Am 26.04.2012 11:08, schrieb liu ting: Dear P. Blaha, I am using wien2k_11 and I want to do the spin?orbit coupling calculation after LSDA+U. First, initso_lapw Then, runsp_lapw ?orb -so ?ec 0.1 ?cc 0.0001 ?i 200 ?p But it is stopped error. The .dayfile file: cycle 1 (Wed Apr 25 18:59:14 CST 2012) (200/99 to go) lapw0 -p (18:59:14) starting parallel lapw0 at Wed Apr 25 18:59:14 CST 2012 .machine0 : 1 processors running lapw0 remotely on fu02-ib 0.025u 0.039s 0:38.54 0.1% 0+0k 0+0io 0pf+0w orb -up -p (18:59:52) 0.006u 0.008s 0:00.01 0.0% 0+0k 0+0io 0pf+0w orb -dn -p (18:59:53) 0.007u 0.006s 0:00.01 0.0% 0+0k 0+0io 0pf+0w lapw1 -up -p (18:59:53) starting parallel lapw1 at Wed Apr 25 18:59:53 CST 2012 - starting parallel LAPW1 jobs at Wed Apr 25 18:59:53 CST 2012 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs fu02-ib(1) 502.649u 2.333s 8:26.00 99.7% 0+0k 0+0io 0pf+0w Summary of lapw1para: fu02-ib k=1 user=502.649 wallclock=506 503.567u 3.179s 8:27.43 99.8% 0+0k 0+0io 0pf+0w lapw1 -dn -p (19:08:20) starting parallel lapw1 at Wed Apr 25 19:08:20 CST 2012 - starting parallel LAPW1 jobs at Wed Apr 25 19:08:20 CST 2012 running LAPW1 in parallel mode (using .machines.help) 1 number_of_parallel_jobs fu02-ib(1) 498.879u 2.476s 8:21.79 99.9% 0+0k 0+0io 0pf+0w Summary of lapw1para: fu02-ib k=1 user=498.879 wallclock=501.79 499.786u 3.362s 8:23.35 99.9% 0+0k 0+0io 0pf+0w lapwso -up -orb -p (19:16:44) running LAPWSO in parallel mode ** LAPWSO crashed! 0.022u 0.092s 0:01.11 9.9% 0+0k 0+0io 0pf+0w error: command /home/ISSP2/tliu/WIEN2k_11/lapwsopara -up lapwso.def failed stop error The lapwso.error file is only show: Error in Parallel. And the .outputso file is empty. My job error file: LAPW0 END ORB END ORB END .mist: Permission denied. LAPW1 END .mist: Permission denied. LAPW1 END OPEN FAILED lsof: status error on /tmp/mpd2.console*95305.mu01*: No such file or directory lsof 4.78 latest revision: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/ latest FAQ: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/FAQ latest man page: ftp://lsof.itap.purdue.edu/pub/tools/unix/lsof/lsof_man Addition, when I do initso_lapw, the below information are appear. Is it right or not ? Is this the crux of the matter? Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y 90.0 90.0 1.60017545409372 F 0.999568464480303 0.000E+000 0.000E+000 -2.937490113157312E-002 1.00 0.000E+000 6.123233995736766E-017 6.123233995736766E-017 1.00 gamma not equal 90 gamma not equal 90 alpha(3) .gt. 91.0; reset to 90.1 4.554u 8.300s 0:12.89 99.6% 0+0k 0+0io 1pf+0w Finally, is it related with the direction of magnetization and spacegroup? The .inso file: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5 Emin, Emax 0 0 1 h,k,l (direction of magnetization) 0 number of atoms with RLO 13 1 2 3 4 7 8 9 10 11 12 13 14 15 number of atoms without SO, atomnumbers ___ 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.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] MPI parallel execution take much time than nonparallel on the same case on the multiprosesor single machine
dear all recently I switch to MPI parallel execution.I compile the scalapack.2.0.1 and GotoBLAS2 and recompiled wien2k sources.bellow you will see the compiler option which I set for compiling the wien2k. Current settings: O Compiler options:-ffree-form -O2 -ffree-line-length-none L Linker Flags:$(FOPT) -L/home/GotoBLAS2 -lpthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lgoto2 -lpthread Current parallel compilation option settings: RP RP_LIB(SCALAPACK+PBLAS): -lgoto2 -L/home/scalapack -lscalapack -lmpi -ldfftw_mpi -ldfftw FP FPOPT(par.comp.options): -ffree-form -O2 MP MPIRUN commando: mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ unfortunately upon execution on the same test case file the cycles execution fall in long time execution on lapw1para. the .machines file is as bellow too: 1:localhost:3 granularity:1 extrafine:1 also I have set OMP_NUM_THREADS to 4 in .bashrc and the OS istalled on the machine is openSUSE-11.4. I would appreciate if anyone can help me on the issue. kind regard hassan
[Wien] MPI parallel execution take much time than nonparallel on the same case on the multiprosesor single machine
How many cores do you have, and what version of mpi are you using? Running mpi with only 3 processes on one machine is almost certainly not going to be efficient and for that just stay with non-mpi. With a dual quadcore (8 cores) or more it can be, provided that the mpi version you use optimizes well. N.B., for mpi you want OMP_NUM_THREADS=1, threads and mpi conflict. On Thu, Apr 26, 2012 at 11:11 AM, jam hassan.jamnejad at gmail.com wrote: dear all recently I switch to MPI parallel execution.I compile the scalapack.2.0.1 and GotoBLAS2 and recompiled wien2k sources.bellow you will see the compiler option which I set for compiling the wien2k. Current settings: ?O ? Compiler options: ? ? ? ?-ffree-form -O2 -ffree-line-length-none ?L ? Linker Flags: ? ? ? ? ? ?$(FOPT) -L/home/GotoBLAS2 -lpthread ?P ? Preprocessor flags ? ? ? '-DParallel' ?R ? R_LIB (LAPACK+BLAS): ? ? -lgoto2 -lpthread Current parallel compilation option settings: ? ? RP ?RP_LIB(SCALAPACK+PBLAS): -lgoto2 -L/home/scalapack -lscalapack -lmpi -ldfftw_mpi -ldfftw ? ? FP ?FPOPT(par.comp.options): -ffree-form -O2 ? ? MP ?MPIRUN commando ? ? ? ?: mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ unfortunately upon execution on the same test case file the cycles execution fall in long time execution on lapw1para. the .machines file is as bellow too: 1:localhost:3 granularity:1 extrafine:1 also I have set OMP_NUM_THREADS to 4 in .bashrc and the OS istalled on the machine is openSUSE-11.4. I would appreciate if anyone can help me on the issue. kind regard hassan ___ 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] Seg Fault during Bandstructure Calculation
Dear WIEN users, I am joining this thread as I have exacly the same problem right now. Everything with the case works fine, SCF, DOS, densities etc. the only failure is (im using the command line): after successfully running lapw1 -band (and lapw2 -qtl -band optionally): # x spaghetti Segmentation fault 0.056u 0.028s 0:00.08 87.5% 0+0k 0+8io 0pf+0w error: command /usr/users/eickerling/prog/wien2k11/spaghetti spaghetti.def failed When I copy the exact same case-files to another machine spaghetti works without problems, so I can exclude a input-error. I can reproduce the problem with both versions, wien2k10 and wien2k11 and in both cases spaghetti compiled without errors. regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton wrote: Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti from w2web, I immediately receive the following: Commandline: x spaghetti Program input is: Segmentation fault 0.072u 0.035s 0:00.43 23.2% 0+0k 0+4io 84pf+0w error: command /Applications/WIEN2K/spaghetti spaghetti.def failed No errors are given when running lawp1 -band from w2web or the command line. The k-mesh was created using XCrysDen. Any input into this issue would be greatly appreciated as I've made no progress on it in days. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Seg Fault during Bandstructure Calculation
I have changed the case.insp file and put in the proper fermi energy. I also tried using the files from a previous calculation that worked properly on a different computer and I get the same error. I'm running this on a Mac Pro with version 11.1 084 of the intel fortran compiler. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 12:51, Georg Eickerling georg.eickerling at physik.uni-augsburg.de wrote: Dear WIEN users, I am joining this thread as I have exacly the same problem right now. Everything with the case works fine, SCF, DOS, densities etc. the only failure is (im using the command line): after successfully running lapw1 -band (and lapw2 -qtl -band optionally): # x spaghetti Segmentation fault 0.056u 0.028s 0:00.08 87.5% ? ? 0+0k 0+8io 0pf+0w error: command ? /usr/users/eickerling/prog/wien2k11/spaghetti spaghetti.def ? failed When I copy the exact same case-files to another machine spaghetti works without problems, so I can exclude a input-error. I can reproduce the problem with both versions, wien2k10 and wien2k11 and in both cases spaghetti compiled without errors. regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton wrote: Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti from w2web, I immediately receive the following: Commandline: x spaghetti Program input is: Segmentation fault 0.072u 0.035s 0:00.43 23.2% ? 0+0k 0+4io 84pf+0w error: command ? /Applications/WIEN2K/spaghetti spaghetti.def ? failed No errors are given when running lawp1 -band from w2web or the command line. The k-mesh was created using XCrysDen. Any input into this issue would be greatly appreciated as I've made no progress on it in days. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca ___ 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
[Wien] Seg Fault during Bandstructure Calculation
Please recompile with -O0 or with -C Maybe another manifestation of a ifort compiler bug. Am 26.04.2012 18:51, schrieb Georg Eickerling: Dear WIEN users, I am joining this thread as I have exacly the same problem right now. Everything with the case works fine, SCF, DOS, densities etc. the only failure is (im using the command line): after successfully running lapw1 -band (and lapw2 -qtl -band optionally): # x spaghetti Segmentation fault 0.056u 0.028s 0:00.08 87.5% 0+0k 0+8io 0pf+0w error: command /usr/users/eickerling/prog/wien2k11/spaghetti spaghetti.def failed When I copy the exact same case-files to another machine spaghetti works without problems, so I can exclude a input-error. I can reproduce the problem with both versions, wien2k10 and wien2k11 and in both cases spaghetti compiled without errors. regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton wrote: Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti from w2web, I immediately receive the following: Commandline: x spaghetti Program input is: Segmentation fault 0.072u 0.035s 0:00.43 23.2% 0+0k 0+4io 84pf+0w error: command /Applications/WIEN2K/spaghetti spaghetti.def failed No errors are given when running lawp1 -band from w2web or the command line. The k-mesh was created using XCrysDen. Any input into this issue would be greatly appreciated as I've made no progress on it in days. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca ___ 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] Seg Fault during Bandstructure Calculation
Hi, So I recompiled spaghetti with -O0 and -C, both still result in the same error as previously mentioned. The only change was using -O0 I did not receive the ipo: warning #11015: Warning unknown option -no_compact_unwind warning. I did still receive it using -C. Should I recompile all of the programs or is it sufficient to just recompile spaghetti? Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 15:27, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Please recompile with -O0 ?or with -C Maybe another manifestation of a ifort compiler bug. Am 26.04.2012 18:51, schrieb Georg Eickerling: Dear WIEN users, I am joining this thread as I have exacly the same problem right now. Everything with the case works fine, SCF, DOS, densities etc. the only failure is (im using the command line): after successfully running lapw1 -band (and lapw2 -qtl -band optionally): # x spaghetti Segmentation fault 0.056u 0.028s 0:00.08 87.5% ? ? 0+0k 0+8io 0pf+0w error: command ? /usr/users/eickerling/prog/wien2k11/spaghetti spaghetti.def ? failed When I copy the exact same case-files to another machine spaghetti works without problems, so I can exclude a input-error. I can reproduce the problem with both versions, wien2k10 and wien2k11 and in both cases spaghetti compiled without errors. regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton wrote: Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti from w2web, I immediately receive the following: Commandline: x spaghetti Program input is: Segmentation fault 0.072u 0.035s 0:00.43 23.2% ? ? 0+0k 0+4io 84pf+0w error: command ? /Applications/WIEN2K/spaghetti spaghetti.def ? failed No errors are given when running lawp1 -band from w2web or the command line. The k-mesh was created using XCrysDen. Any input into this issue would be greatly appreciated as I've made no progress on it in days. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca ___ 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
[Wien] Seg Fault during Bandstructure Calculation
I think you can ignore the two warnings below in the shortened compile.msg file for spaghetti that you sent me off the list. I notice one thing that seems to be strange. It shows that you have -c for a compile option, which prevents linking. Try changing it to the upper case -C for runtime error checking. On 4/26/2012 2:08 PM, Aaron Sutton wrote: I recompiled with the -g debug option you mentioned and still got the exact same error. No additional information is presented. Here is the output of the compiling process, showing no major errors and only two warnings which I believe can safely be ignored. ? SRC_spaghetti make ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c reallocate.f ... ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c wrtdate.f ifort -o ./spaghetti reallocate.o modules.o bndind.o bz_lin.o cartco.o clipin.o comprel.o con_ev.o defins.o drawt.o get_ei.o get_k.o inview.o movet.o pgrpnr.o pointi.o psend.o psinit.o spag.o seppt.o transt.o writln.o writs.o writz.o wrtdate.o -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -L/opt/intel/Compiler/11.1/084/Frameworks/mkl/lib/em64t -pthread ipo: warning #11015: Warning unknown option -no_compact_unwind ld: warning: -macosx_version_min not specificed, assuming 10.7 On 4/26/2012 2:39 PM, Aaron Sutton wrote: Hi, So I recompiled spaghetti with -O0 and -C, both still result in the same error as previously mentioned. The only change was using -O0 I did not receive the ipo: warning #11015: Warning unknown option -no_compact_unwind warning. I did still receive it using -C. Should I recompile all of the programs or is it sufficient to just recompile spaghetti? Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 15:27, Peter Blahapblaha at theochem.tuwien.ac.at wrote: Please recompile with -O0 or with -C Maybe another manifestation of a ifort compiler bug. Am 26.04.2012 18:51, schrieb Georg Eickerling: Dear WIEN users, I am joining this thread as I have exacly the same problem right now. Everything with the case works fine, SCF, DOS, densities etc. the only failure is (im using the command line): after successfully running lapw1 -band (and lapw2 -qtl -band optionally): # x spaghetti Segmentation fault 0.056u 0.028s 0:00.08 87.5% 0+0k 0+8io 0pf+0w error: command /usr/users/eickerling/prog/wien2k11/spaghetti spaghetti.def failed When I copy the exact same case-files to another machine spaghetti works without problems, so I can exclude a input-error. I can reproduce the problem with both versions, wien2k10 and wien2k11 and in both cases spaghetti compiled without errors. regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton wrote: Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti from w2web, I immediately receive the following: Commandline: x spaghetti Program input is: Segmentation fault 0.072u 0.035s 0:00.43 23.2% 0+0k 0+4io 84pf+0w error: command /Applications/WIEN2K/spaghetti spaghetti.def failed No errors are given when running lawp1 -band from w2web or the command line. The k-mesh was created using XCrysDen. Any input into this issue would be greatly appreciated as I've made no progress on it in days. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca ___ 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Seg Fault during Bandstructure Calculation
also drop the -ip then you may try again with otimization increase from -O0 to -O1 etc... to -O3 I have never seen the ipo warning on PC-Linux using 11.1.084, maybe its a MAC specific problem of the compiler Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Donnerstag, 26. April 2012 21:57 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Seg Fault during Bandstructure Calculation I think you can ignore the two warnings below in the shortened compile.msg file for spaghetti that you sent me off the list. I notice one thing that seems to be strange. It shows that you have -c for a compile option, which prevents linking. Try changing it to the upper case -C for runtime error checking. On 4/26/2012 2:08 PM, Aaron Sutton wrote: I recompiled with the -g debug option you mentioned and still got the exact same error. No additional information is presented. Here is the output of the compiling process, showing no major errors and only two warnings which I believe can safely be ignored. ? SRC_spaghetti make ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c reallocate.f ... ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c wrtdate.f ifort -o ./spaghetti reallocate.o modules.o bndind.o bz_lin.o cartco.o clipin.o comprel.o con_ev.o defins.o drawt.o get_ei.o get_k.o inview.o movet.o pgrpnr.o pointi.o psend.o psinit.o spag.o seppt.o transt.o writln.o writs.o writz.o wrtdate.o -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -L/opt/intel/Compiler/11.1/084/Frameworks/mkl/lib/em64t -pthread ipo: warning #11015: Warning unknown option -no_compact_unwind ld: warning: -macosx_version_min not specificed, assuming 10.7 On 4/26/2012 2:39 PM, Aaron Sutton wrote: Hi, So I recompiled spaghetti with -O0 and -C, both still result in the same error as previously mentioned. The only change was using -O0 I did not receive the ipo: warning #11015: Warning unknown option -no_compact_unwind warning. I did still receive it using -C. Should I recompile all of the programs or is it sufficient to just recompile spaghetti? Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 15:27, Peter Blahapblaha at theochem.tuwien.ac.at wrote: Please recompile with -O0 or with -C Maybe another manifestation of a ifort compiler bug. Am 26.04.2012 18:51, schrieb Georg Eickerling: Dear WIEN users, I am joining this thread as I have exacly the same problem right now. Everything with the case works fine, SCF, DOS, densities etc. the only failure is (im using the command line): after successfully running lapw1 -band (and lapw2 -qtl -band optionally): # x spaghetti Segmentation fault 0.056u 0.028s 0:00.08 87.5% 0+0k 0+8io 0pf+0w error: command /usr/users/eickerling/prog/wien2k11/spaghetti spaghetti.def failed When I copy the exact same case-files to another machine spaghetti works without problems, so I can exclude a input-error. I can reproduce the problem with both versions, wien2k10 and wien2k11 and in both cases spaghetti compiled without errors. regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton wrote: Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti from w2web, I immediately receive the following: Commandline: x spaghetti Program input is: Segmentation fault 0.072u 0.035s 0:00.43 23.2% 0+0k 0+4io 84pf+0w error: command /Applications/WIEN2K/spaghetti spaghetti.def failed No errors are given when running lawp1 -band from w2web or the command line. The k-mesh was created using XCrysDen. Any input into this issue would be greatly appreciated as I've made no progress on it in days. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca ___ 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
[Wien] Seg Fault during Bandstructure Calculation
Oddly, the compiler is adding the -c by itself. It is not explicitly declared in the list of options. I'm unable to figure out why it's doing that. Removing -ip and compiling with -O0...-O3 has the same result as before. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 16:15, Fecher, Gerhard fecher at uni-mainz.de wrote: also drop the -ip then you may try again with otimization increase from -O0 to -O1 etc... to -O3 I have never seen the ipo warning on PC-Linux using 11.1.084, maybe its a MAC specific problem of the compiler Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Donnerstag, 26. April 2012 21:57 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Seg Fault during Bandstructure Calculation I think you can ignore the two warnings below in the shortened compile.msg file for spaghetti that you sent me off the list. I notice one thing that seems to be strange. It shows that you have -c for a compile option, which prevents linking. Try changing it to the upper case -C for runtime error checking. On 4/26/2012 2:08 PM, Aaron Sutton wrote: I recompiled with the -g debug option you mentioned and still got the exact same error. No additional information is presented. Here is the output of the compiling process, showing no major errors and only two warnings which I believe can safely be ignored. ? SRC_spaghetti make ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c reallocate.f ... ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c wrtdate.f ifort -o ./spaghetti reallocate.o modules.o bndind.o bz_lin.o cartco.o clipin.o comprel.o con_ev.o defins.o drawt.o get_ei.o get_k.o inview.o movet.o pgrpnr.o pointi.o psend.o psinit.o spag.o seppt.o transt.o writln.o writs.o writz.o wrtdate.o -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -L/opt/intel/Compiler/11.1/084/Frameworks/mkl/lib/em64t -pthread ipo: warning #11015: Warning unknown option -no_compact_unwind ld: warning: -macosx_version_min not specificed, assuming 10.7 On 4/26/2012 2:39 PM, Aaron Sutton wrote: Hi, So I recompiled spaghetti with -O0 and -C, both still result in the same error as previously mentioned. The only change was using -O0 I did not receive the ipo: warning #11015: Warning unknown option -no_compact_unwind warning. I did still receive it using -C. Should I recompile all of the programs or is it sufficient to just recompile spaghetti? Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 15:27, Peter Blahapblaha at theochem.tuwien.ac.at ?wrote: Please recompile with -O0 ?or with -C Maybe another manifestation of a ifort compiler bug. Am 26.04.2012 18:51, schrieb Georg Eickerling: Dear WIEN users, I am joining this thread as I have exacly the same problem right now. Everything with the case works fine, SCF, DOS, densities etc. the only failure is (im using the command line): after successfully running lapw1 -band (and lapw2 -qtl -band optionally): # x spaghetti Segmentation fault 0.056u 0.028s 0:00.08 87.5% ? ? 0+0k 0+8io 0pf+0w error: command ? /usr/users/eickerling/prog/wien2k11/spaghetti spaghetti.def ? failed When I copy the exact same case-files to another machine spaghetti works without problems, so I can exclude a input-error. I can reproduce the problem with both versions, wien2k10 and wien2k11 and in both cases spaghetti compiled without errors. regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton wrote: Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti from w2web, I immediately receive the following: Commandline: x spaghetti Program input is: Segmentation fault 0.072u 0.035s 0:00.43 23.2% ? ? 0+0k 0+4io 84pf+0w error: command ? /Applications/WIEN2K/spaghetti spaghetti.def ? failed No errors are given when running lawp1 -band from w2web or the command line. The k-mesh was created using XCrysDen. Any input into this issue would be greatly appreciated as I've made no progress on it in days. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416
[Wien] Seg Fault during Bandstructure Calculation
I got to checking my linux system and -c (lowercase) in the compile.msg is normal. Sorry about that. Lion (Mac OS 10.7) is supported by the latest Update 10 release of Fortran Composer XE 2011 for Mac OS X. Until you update, your on your own because quoting Intel: Compilers versions 11.1 and older are known to NOT work under Lion, and these older compilers will not be updated to work for Lion. -http://software.intel.com/en-us/articles/intel-compiler-support-for-mac-os-x-107-and-xcode-41/ Also, you have to use the following compiler options for debugging on Lion: -g -save-temps -fpic -Wl,-no_pie described at http://software.intel.com/en-us/articles/using-the-idb-debugger-under-mac-os-x-107-lion/ On 4/26/2012 4:04 PM, Aaron Sutton wrote: Oddly, the compiler is adding the -c by itself. It is not explicitly declared in the list of options. I'm unable to figure out why it's doing that. Removing -ip and compiling with -O0...-O3 has the same result as before. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 16:15, Fecher, Gerhardfecher at uni-mainz.de wrote: also drop the -ip then you may try again with otimization increase from -O0 to -O1 etc... to -O3 I have never seen the ipo warning on PC-Linux using 11.1.084, maybe its a MAC specific problem of the compiler Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Donnerstag, 26. April 2012 21:57 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Seg Fault during Bandstructure Calculation I think you can ignore the two warnings below in the shortened compile.msg file for spaghetti that you sent me off the list. I notice one thing that seems to be strange. It shows that you have -c for a compile option, which prevents linking. Try changing it to the upper case -C for runtime error checking. On 4/26/2012 2:08 PM, Aaron Sutton wrote: I recompiled with the -g debug option you mentioned and still got the exact same error. No additional information is presented. Here is the output of the compiling process, showing no major errors and only two warnings which I believe can safely be ignored. ? SRC_spaghetti make ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c reallocate.f ... ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c wrtdate.f ifort -o ./spaghetti reallocate.o modules.o bndind.o bz_lin.o cartco.o clipin.o comprel.o con_ev.o defins.o drawt.o get_ei.o get_k.o inview.o movet.o pgrpnr.o pointi.o psend.o psinit.o spag.o seppt.o transt.o writln.o writs.o writz.o wrtdate.o -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -L/opt/intel/Compiler/11.1/084/Frameworks/mkl/lib/em64t -pthread ipo: warning #11015: Warning unknown option -no_compact_unwind ld: warning: -macosx_version_min not specificed, assuming 10.7 On 4/26/2012 2:39 PM, Aaron Sutton wrote: Hi, So I recompiled spaghetti with -O0 and -C, both still result in the same error as previously mentioned. The only change was using -O0 I did not receive the ipo: warning #11015: Warning unknown option -no_compact_unwind warning. I did still receive it using -C. Should I recompile all of the programs or is it sufficient to just recompile spaghetti? Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 15:27, Peter Blahapblaha at theochem.tuwien.ac.at wrote: Please recompile with -O0 or with -C Maybe another manifestation of a ifort compiler bug. Am 26.04.2012 18:51, schrieb Georg Eickerling: Dear WIEN users, I am joining this thread as I have exacly the same problem right now. Everything with the case works fine, SCF, DOS, densities etc. the only failure is (im using the command line): after successfully running lapw1 -band (and lapw2 -qtl -band optionally): # x spaghetti Segmentation fault 0.056u 0.028s 0:00.08 87.5% 0+0k 0+8io 0pf+0w error: command /usr/users/eickerling/prog/wien2k11/spaghetti spaghetti.def failed When I copy the exact same case-files to another machine spaghetti works without problems, so I can exclude a input-error. I can reproduce the problem with both versions, wien2k10 and wien2k11 and in both cases spaghetti compiled without errors. regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton
