[Wien] A problem with icc and wien2k
Dear Gerhard H. Fecher and R.K.Thapa Sorry for missing the processor information. processor: intel Atom N270 (1.60 GHz) The PC is an outdated netbook, and I installed just for single PC. Even though, a SRC run for simple bcc Sodium with default setting was finished within one minute. Eguchi (11/02/25 5:45), Gerhard Fecher wrote: Why do you use the ia32 library path and not the emt64, I don't know youre environment but are you sure that you don't mix 32 bit and 64 bit versions ? 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;EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp] Gesendet: Donnerstag, 24. Februar 2011 13:06 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k Dear all and Dr. Blaha, The program (WIEN2k_v10.1 with w2web) is successfully worked on my PC. Thank you very much. I attach the all setting I had done with my computer. OS:Ubuntu 10.04 LTS Fortran:ifort 12.0.0 (l_fcompxe_2011.1.107) C:gcc MKL:MKL 10.3 settings: O:-FR -01 -w -DINTEL_VML -traceback L:(FOPT) -L/opt/intel/composerxe-2011.1.107/mkl/lib/ia32 -pthread -WL P:'-DParallel' R:-lmkl_intel -lmkl_intel_thread -lmkl_core -Wl -openmp -lpthread Best regards, G. Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en ___ 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 -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] A problem with icc and wien2k
Dear Dr. Eguchi, I am just surprised how you managed on Intel N270.However, thanks a lot for the information. Regards, R.K.Thapa India == On Fri, Feb 25, 2011 at 9:34 AM, EGUCHI Gaku geguchi at scphys.kyoto-u.ac.jpwrote: Dear Gerhard H. Fecher and R.K.Thapa Sorry for missing the processor information. processor: intel Atom N270 (1.60 GHz) The PC is an outdated netbook, and I installed just for single PC. Even though, a SRC run for simple bcc Sodium with default setting was finished within one minute. Eguchi (11/02/25 5:45), Gerhard Fecher wrote: Why do you use the ia32 library path and not the emt64, I don't know youre environment but are you sure that you don't mix 32 bit and 64 bit versions ? 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;EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp] Gesendet: Donnerstag, 24. Februar 2011 13:06 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k Dear all and Dr. Blaha, The program (WIEN2k_v10.1 with w2web) is successfully worked on my PC. Thank you very much. I attach the all setting I had done with my computer. OS:Ubuntu 10.04 LTS Fortran:ifort 12.0.0 (l_fcompxe_2011.1.107) C:gcc MKL:MKL 10.3 settings: O:-FR -01 -w -DINTEL_VML -traceback L:(FOPT) -L/opt/intel/composerxe-2011.1.107/mkl/lib/ia32 -pthread -WL P:'-DParallel' R:-lmkl_intel -lmkl_intel_thread -lmkl_core -Wl -openmp -lpthread Best regards, G. Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en ___ 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 -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail : geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en ___ 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/20110225/d707f6d4/attachment.htm
[Wien] A problem with icc and wien2k
Dear all and Dr. Blaha, The program (WIEN2k_v10.1 with w2web) is successfully worked on my PC. Thank you very much. I attach the all setting I had done with my computer. OS:Ubuntu 10.04 LTS Fortran:ifort 12.0.0 (l_fcompxe_2011.1.107) C:gcc MKL:MKL 10.3 settings: O:-FR -01 -w -DINTEL_VML -traceback L: (FOPT) -L/opt/intel/composerxe-2011.1.107/mkl/lib/ia32 -pthread -WL P:'-DParallel' R:-lmkl_intel -lmkl_intel_thread -lmkl_core -Wl -openmp -lpthread Best regards, G. Eguchi (11/02/23 23:40), Peter Blaha wrote: I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests. Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image PCRoutineLine Source lstart 004A0088 Unknown Unknown Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) it works ! FOPT = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version. PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ... BAR(10)=BAR1 norb=10 ! iex=5 DVC=137.0359895 IF(.NOT.RELA) DVC=1.E30 ! ! ... Then, I am still having problems with lstart in TiC example, even including DVC=137.0359895 at the line 57 IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... as you suggested in your last email. This is the warning I ve obtained after doing some small modifications to print out additional values: WARNING: R0 for atom1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781 RMTT = 1.57000 (NOTICE THAT dr1=0.000100 is 0.51 in the line 139 of insld.f, so for atoms with Z18 the warning message should appear always, as it occurs for Ti.) forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 080C2149 Unknown Unknown Unknown lstart 0805623C MAIN__136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed However the problem should be in other place of insld.f I cannot debug properly the lstart program by using the intel compiler, so I would appreciate any support. Sorry, but I cannot access to the messages of Mailing list where this problem was fixed. Thanks anyway, Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: domingo, 20 de febrero de 2011 8:52 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I
[Wien] A problem with icc and wien2k
Why do you use the ia32 library path and not the emt64, I don't know youre environment but are you sure that you don't mix 32 bit and 64 bit versions ? 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;EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp] Gesendet: Donnerstag, 24. Februar 2011 13:06 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k Dear all and Dr. Blaha, The program (WIEN2k_v10.1 with w2web) is successfully worked on my PC. Thank you very much. I attach the all setting I had done with my computer. OS:Ubuntu 10.04 LTS Fortran:ifort 12.0.0 (l_fcompxe_2011.1.107) C:gcc MKL:MKL 10.3 settings: O:-FR -01 -w -DINTEL_VML -traceback L: (FOPT) -L/opt/intel/composerxe-2011.1.107/mkl/lib/ia32 -pthread -WL P:'-DParallel' R:-lmkl_intel -lmkl_intel_thread -lmkl_core -Wl -openmp -lpthread Best regards, G. Eguchi (11/02/23 23:40), Peter Blaha wrote: I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests. Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image PCRoutineLine Source lstart 004A0088 Unknown Unknown Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) it works ! FOPT = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version. PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ... BAR(10)=BAR1 norb=10 ! iex=5 DVC=137.0359895 IF(.NOT.RELA) DVC=1.E30 ! ! ... Then, I am still having problems with lstart in TiC example, even including DVC=137.0359895 at the line 57 IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... as you suggested in your last email. This is the warning I ve obtained after doing some small modifications to print out additional values: WARNING: R0 for atom1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781 RMTT = 1.57000 (NOTICE THAT dr1=0.000100 is 0.51 in the line 139 of insld.f, so for atoms with Z18 the warning message should appear always, as it occurs for Ti.) forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 080C2149 Unknown Unknown Unknown lstart 0805623C MAIN__136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed However the problem should be in other place of insld.f I cannot debug properly the lstart program by using the intel compiler, so I would appreciate any support. Sorry, but I cannot access to the messages of Mailing list where this problem was fixed. Thanks anyway, Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: domingo, 20 de febrero de 2011 8:52 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image
[Wien] A problem with icc and wien2k
Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ... BAR(10)=BAR1 norb=10 ! iex=5 DVC=137.0359895 IF(.NOT.RELA) DVC=1.E30 ! ! ... Then, I am still having problems with lstart in TiC example, even including DVC=137.0359895 at the line 57 IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... as you suggested in your last email. This is the warning I ve obtained after doing some small modifications to print out additional values: WARNING: R0 for atom1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781 RMTT = 1.57000 (NOTICE THAT dr1=0.000100 is 0.51 in the line 139 of insld.f, so for atoms with Z18 the warning message should appear always, as it occurs for Ti.) forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 080C2149 Unknown Unknown Unknown lstart 0805623C MAIN__136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed However the problem should be in other place of insld.f I cannot debug properly the lstart program by using the intel compiler, so I would appreciate any support. Sorry, but I cannot access to the messages of Mailing list where this problem was fixed. Thanks anyway, Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: domingo, 20 de febrero de 2011 8:52 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi (11/02/19 19:13), C?sar de la Fuente wrote: Everything works fine by using gcc instead icc (12.0). Thanks. C?sar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard Fecher Enviado el: s?bado, 19 de febrero de 2011 10:37 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k As Info: the overoptimization bug is removed since ifort 11.1.070 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;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 18. Februar 2011 14:54 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k I
[Wien] A problem with icc and wien2k
I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests. Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 004A0088 Unknown Unknown Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) it works ! FOPT = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version. PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ... BAR(10)=BAR1 norb=10 ! iex=5 DVC=137.0359895 IF(.NOT.RELA) DVC=1.E30 ! ! ... Then, I am still having problems with lstart in TiC example, even including DVC=137.0359895 at the line 57 IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... as you suggested in your last email. This is the warning I ve obtained after doing some small modifications to print out additional values: WARNING: R0 for atom1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781 RMTT = 1.57000 (NOTICE THAT dr1=0.000100 is 0.51 in the line 139 of insld.f, so for atoms with Z18 the warning message should appear always, as it occurs for Ti.) forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 080C2149 Unknown Unknown Unknown lstart 0805623C MAIN__136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed However the problem should be in other place of insld.f I cannot debug properly the lstart program by using the intel compiler, so I would appreciate any support. Sorry, but I cannot access to the messages of Mailing list where this problem was fixed. Thanks anyway, Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: domingo, 20 de febrero de 2011 8:52 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi (11/02/19 19:13), C?sar de la Fuente wrote: Everything works fine by using gcc instead icc (12.0). Thanks. C?sar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard Fecher Enviado el: s?bado, 19 de febrero de 2011 10:37 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem
[Wien] A problem with icc and wien2k
Dear Prof. Blaha and fellow WIEN2k users, Here are the compiler/linker options I have used with ifort 12 (ifort (IFORT) 12.0.0 20101116) on the Ubuntu 10.04 LTS x86_64 platform (Linux 2.6.32-28-generic #55-Ubuntu SMP Mon Jan 10 23:42:43 UTC 2011 x86_64 GNU/Linux): FOPT = -g -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -I/opt/intel/mkl/include -O2 LDFLAGS = $(FOPT) -L/opt/intel/mkl/lib/intel64 -pthread R_LIBS = -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -openmp -lpthread You can choose an R_LIBS line appropriate to your architecture (32bit vs 64bit) by using the MKL link line advisor: http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ I have the following set in my /etc/ld.so.conf.d/intel.conf (this prevents users from needing to run the ifort environment scripts): /opt/intel/mkl/lib/intel64 /opt/intel/lib/intel64 I do a full build with the above flags, then I reduce optimization from -O2 to -O1 and recompile the following tools (which get over-optimized with -O2): lapw0 lstart txspec So far I have had no problems with this setup (although I haven't tried an MPI build using this compiler yet). This is using all the default installation paths for the latest ifort. -- Eamon McDermott M.Sc Student Physics and Engineering Physics University of Saskatchewan eamon.mcdermott at usask.ca On Wed, Feb 23, 2011 at 8:40 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests. Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 004A0088 Unknown Unknown Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) it works ! FOPT = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version. PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ... BAR(10)=BAR1 norb=10 ! iex=5 DVC=137.0359895 IF(.NOT.RELA) DVC=1.E30 ! ! ... Then, I am still having problems with lstart in TiC example, even including DVC=137.0359895 at the line 57 IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... as you suggested in your last email. This is the warning I ve obtained after doing some small modifications to print out additional values: WARNING: R0 for atom1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781 RMTT = 1.57000 (NOTICE THAT dr1=0.000100 is 0.51 in the line 139 of insld.f, so for atoms with Z18 the warning message should appear always, as it occurs for Ti.) forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 080C2149 Unknown Unknown Unknown lstart 0805623C MAIN__136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed However the problem should be in other place of insld.f I cannot debug properly the lstart program by using the intel compiler, so I would appreciate any support. Sorry, but I cannot access to the messages of Mailing list where this problem was fixed. Thanks anyway, Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: domingo, 20 de febrero de 2011 8:52 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and
[Wien] A problem with icc and wien2k
Thank's for this info. So it seems that beside lstart also lapw0 and txspec need to be recompiled with -O1 !!! -- - -- I continued to trace the lstart problem. This compiler version is really stupid: in case.insld.f insert: ... DO 119 I=1,NORB NMAX(I)=NP L=1 J=NQN(I)-NQL(I) IF((J-2*(J/2)).EQ.0) L=-L DQ1(I)=L*NK(I)/IABS(NK(I)) print*,'stupid print to fix ifort12 bug',i! insert this line IF (NUC) 111,119,111 111 IF (NK(I)) 112,119,119 112 DQ1(I)=DQ1(I)*(NK(I)-DFL(I))*DVC/Z 119 CONTINUE This print statement inhibits the overoptimization due to the compiler and one can compile with -O2. (during execution you will get several reminders about the stupidity of the compiler) PS: It does not help to set nk=999 at the beginning of insld.f Am 23.02.2011 16:24, schrieb Eamon McDermott: Dear Prof. Blaha and fellow WIEN2k users, Here are the compiler/linker options I have used with ifort 12 (ifort (IFORT) 12.0.0 20101116) on the Ubuntu 10.04 LTS x86_64 platform (Linux 2.6.32-28-generic #55-Ubuntu SMP Mon Jan 10 23:42:43 UTC 2011 x86_64 GNU/Linux): FOPT = -g -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -I/opt/intel/mkl/include -O2 LDFLAGS = $(FOPT) -L/opt/intel/mkl/lib/intel64 -pthread R_LIBS = -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -openmp -lpthread You can choose an R_LIBS line appropriate to your architecture (32bit vs 64bit) by using the MKL link line advisor: http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ I have the following set in my /etc/ld.so.conf.d/intel.conf (this prevents users from needing to run the ifort environment scripts): /opt/intel/mkl/lib/intel64 /opt/intel/lib/intel64 I do a full build with the above flags, then I reduce optimization from -O2 to -O1 and recompile the following tools (which get over-optimized with -O2): lapw0 lstart txspec So far I have had no problems with this setup (although I haven't tried an MPI build using this compiler yet). This is using all the default installation paths for the latest ifort. -- Eamon McDermott M.Sc Student Physics and Engineering Physics University of Saskatchewan eamon.mcdermott at usask.ca mailto:eamon.mcdermott at usask.ca On Wed, Feb 23, 2011 at 8:40 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests. Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 004A0088 Unknown Unknown Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) it works ! FOPT = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version. PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ... BAR(10)=BAR1 norb=10 ! iex=5 DVC=137.0359895 IF(.NOT.RELA) DVC=1.E30 ! ! ... Then, I am still having problems with lstart in TiC example, even including DVC=137.0359895 at the line 57 IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... as you suggested in your last email. This is the warning I ve obtained after doing some small modifications to print out additional values: WARNING: R0 for atom1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781 RMTT = 1.57000 (NOTICE THAT dr1=0.000100 is 0.51 in the line 139 of insld.f, so for atoms with Z18 the warning message should appear always, as it occurs for Ti.) forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 080C2149 Unknown Unknown Unknown lstart 0805623C MAIN__136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart
[Wien] A problem with icc and wien2k
Hi, Yes you a right. Just compiling lstart with FOPT: -FR -O1 -w -DINTEL_VML -traceback and it works for me too. Thanks you. Is there any problem if I keep the wien2k default ifort options for the rest of executables? Or Should I recompile all programs again with the -FR -O1 -w -DINTEL_VML -traceback? I guess it should not be a problem but I m not sure. Sincerely, Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: mi?rcoles, 23 de febrero de 2011 15:40 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests. Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 004A0088 Unknown Unknown Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) it works ! FOPT = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version. PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ... BAR(10)=BAR1 norb=10 ! iex=5 DVC=137.0359895 IF(.NOT.RELA) DVC=1.E30 ! ! ... Then, I am still having problems with lstart in TiC example, even including DVC=137.0359895 at the line 57 IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... as you suggested in your last email. This is the warning I ve obtained after doing some small modifications to print out additional values: WARNING: R0 for atom1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781 RMTT = 1.57000 (NOTICE THAT dr1=0.000100 is 0.51 in the line 139 of insld.f, so for atoms with Z18 the warning message should appear always, as it occurs for Ti.) forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 080C2149 Unknown Unknown Unknown lstart 0805623C MAIN__136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed However the problem should be in other place of insld.f I cannot debug properly the lstart program by using the intel compiler, so I would appreciate any support. Sorry, but I cannot access to the messages of Mailing list where this problem was fixed. Thanks anyway, Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: domingo, 20 de febrero de 2011 8:52 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input
[Wien] A problem with icc and wien2k
Hi again, It seems that lcore too in TiC example. start (Wed Feb 23 16:11:44 GMT 2011) with lapw0 (40/99 to go) cycle 1 (Wed Feb 23 16:11:44 GMT 2011) (40/99 to go) lapw0 (16:11:44) 6.1u 0.1s 0:06.41 97.9% 0+0k 6952+424io 13pf+0w lapw1 (16:11:51) 0.7u 0.0s 0:01.12 69.6% 0+0k 9440+632io 42pf+0w lapw2 (16:11:52) 0.2u 0.0s 0:00.33 100.0% 0+0k 0+392io 0pf+0w lcore (16:11:52) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w error: command /usr/local/wien2k/lcore lcore.def failed stop error -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: mi?rcoles, 23 de febrero de 2011 16:36 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k Thank's for this info. So it seems that beside lstart also lapw0 and txspec need to be recompiled with -O1 !!! -- - -- I continued to trace the lstart problem. This compiler version is really stupid: in case.insld.f insert: ... DO 119 I=1,NORB NMAX(I)=NP L=1 J=NQN(I)-NQL(I) IF((J-2*(J/2)).EQ.0) L=-L DQ1(I)=L*NK(I)/IABS(NK(I)) print*,'stupid print to fix ifort12 bug',i! insert this line IF (NUC) 111,119,111 111 IF (NK(I)) 112,119,119 112 DQ1(I)=DQ1(I)*(NK(I)-DFL(I))*DVC/Z 119 CONTINUE This print statement inhibits the overoptimization due to the compiler and one can compile with -O2. (during execution you will get several reminders about the stupidity of the compiler) PS: It does not help to set nk=999 at the beginning of insld.f Am 23.02.2011 16:24, schrieb Eamon McDermott: Dear Prof. Blaha and fellow WIEN2k users, Here are the compiler/linker options I have used with ifort 12 (ifort (IFORT) 12.0.0 20101116) on the Ubuntu 10.04 LTS x86_64 platform (Linux 2.6.32-28-generic #55-Ubuntu SMP Mon Jan 10 23:42:43 UTC 2011 x86_64 GNU/Linux): FOPT = -g -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -I/opt/intel/mkl/include -O2 LDFLAGS = $(FOPT) -L/opt/intel/mkl/lib/intel64 -pthread R_LIBS = -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -openmp -lpthread You can choose an R_LIBS line appropriate to your architecture (32bit vs 64bit) by using the MKL link line advisor: http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ I have the following set in my /etc/ld.so.conf.d/intel.conf (this prevents users from needing to run the ifort environment scripts): /opt/intel/mkl/lib/intel64 /opt/intel/lib/intel64 I do a full build with the above flags, then I reduce optimization from -O2 to -O1 and recompile the following tools (which get over-optimized with -O2): lapw0 lstart txspec So far I have had no problems with this setup (although I haven't tried an MPI build using this compiler yet). This is using all the default installation paths for the latest ifort. -- Eamon McDermott M.Sc Student Physics and Engineering Physics University of Saskatchewan eamon.mcdermott at usask.ca mailto:eamon.mcdermott at usask.ca On Wed, Feb 23, 2011 at 8:40 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests. Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image PCRoutineLine Source lstart 004A0088 Unknown Unknown Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) it works ! FOPT = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version. PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ... BAR(10)=BAR1 norb=10 ! iex=5 DVC=137.0359895 IF(.NOT.RELA) DVC=1.E30 ! ! ... Then, I am still having problems with lstart in TiC example, even including DVC=137.0359895 at the line 57 IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... as you suggested in your last email. This is the warning I ve obtained after doing some small
[Wien] A problem with icc and wien2k
Of course, the problem with lcore also disappear when you recompile with -O1. At least now, TiC seems to get closer numbers obtained from previous wien2k and ifort version compilers. Someone should enter in the intel forums and try to get a solution from intel, hopefully for the next ifort compiler versions. Cheers Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de C?sar de la Fuente Enviado el: mi?rcoles, 23 de febrero de 2011 17:14 Para: 'A Mailing list for WIEN2k users' Asunto: Re: [Wien] A problem with icc and wien2k Hi again, It seems that lcore too in TiC example. start (Wed Feb 23 16:11:44 GMT 2011) with lapw0 (40/99 to go) cycle 1 (Wed Feb 23 16:11:44 GMT 2011) (40/99 to go) lapw0 (16:11:44) 6.1u 0.1s 0:06.41 97.9% 0+0k 6952+424io 13pf+0w lapw1 (16:11:51) 0.7u 0.0s 0:01.12 69.6% 0+0k 9440+632io 42pf+0w lapw2 (16:11:52) 0.2u 0.0s 0:00.33 100.0% 0+0k 0+392io 0pf+0w lcore (16:11:52) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w error: command /usr/local/wien2k/lcore lcore.def failed stop error -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: mi?rcoles, 23 de febrero de 2011 16:36 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k Thank's for this info. So it seems that beside lstart also lapw0 and txspec need to be recompiled with -O1 !!! -- - -- I continued to trace the lstart problem. This compiler version is really stupid: in case.insld.f insert: ... DO 119 I=1,NORB NMAX(I)=NP L=1 J=NQN(I)-NQL(I) IF((J-2*(J/2)).EQ.0) L=-L DQ1(I)=L*NK(I)/IABS(NK(I)) print*,'stupid print to fix ifort12 bug',i! insert this line IF (NUC) 111,119,111 111 IF (NK(I)) 112,119,119 112 DQ1(I)=DQ1(I)*(NK(I)-DFL(I))*DVC/Z 119 CONTINUE This print statement inhibits the overoptimization due to the compiler and one can compile with -O2. (during execution you will get several reminders about the stupidity of the compiler) PS: It does not help to set nk=999 at the beginning of insld.f Am 23.02.2011 16:24, schrieb Eamon McDermott: Dear Prof. Blaha and fellow WIEN2k users, Here are the compiler/linker options I have used with ifort 12 (ifort (IFORT) 12.0.0 20101116) on the Ubuntu 10.04 LTS x86_64 platform (Linux 2.6.32-28-generic #55-Ubuntu SMP Mon Jan 10 23:42:43 UTC 2011 x86_64 GNU/Linux): FOPT = -g -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -I/opt/intel/mkl/include -O2 LDFLAGS = $(FOPT) -L/opt/intel/mkl/lib/intel64 -pthread R_LIBS = -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -openmp -lpthread You can choose an R_LIBS line appropriate to your architecture (32bit vs 64bit) by using the MKL link line advisor: http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ I have the following set in my /etc/ld.so.conf.d/intel.conf (this prevents users from needing to run the ifort environment scripts): /opt/intel/mkl/lib/intel64 /opt/intel/lib/intel64 I do a full build with the above flags, then I reduce optimization from -O2 to -O1 and recompile the following tools (which get over-optimized with -O2): lapw0 lstart txspec So far I have had no problems with this setup (although I haven't tried an MPI build using this compiler yet). This is using all the default installation paths for the latest ifort. -- Eamon McDermott M.Sc Student Physics and Engineering Physics University of Saskatchewan eamon.mcdermott at usask.ca mailto:eamon.mcdermott at usask.ca On Wed, Feb 23, 2011 at 8:40 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests. Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image PCRoutineLine Source lstart 004A0088 Unknown Unknown Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) it works ! FOPT = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version. PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ...
[Wien] A problem with icc and wien2k
Apparently there is a newer version, 12.0.2 20110112, distributed as l_fcompxe_intel64_2011.2.137 (Jan 26 2011) The release notes state, somewhat obliquely: Update 2 (12.0.2) * Intel? Math Kernel Library updated to 10.3 Update 2 * The way that the Static Security Analysis feature creates data files has changed * Corrections to reported problems On Wed, Feb 23, 2011 at 8:40 AM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests. Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source lstart ? ? ? ? ? ? 004A0088 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) ?it works ! FOPT ? ? = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version. PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ... ? ? ? BAR(10)=BAR1 ? ? ? norb=10 ! ? ? ?iex=5 ? ? ? DVC=137.0359895 ? ? ? IF(.NOT.RELA) DVC=1.E30 ! ! ... Then, I am still having problems with lstart in TiC example, even including DVC=137.0359895 at the line 57 ? ? ? ?IF (NSTOP.EQ.0) GO TO 2 ? ?1 ? CONTINUE ? ? ? ?JSPIN=2 ? ? ? ?DVC=137.0359895 ? ? ? ! add this line ? ? ? ?DSAL=DVC+DVC ... as you suggested in your last email. This is the warning I ve obtained after doing some small modifications to print out additional values: WARNING: R0 for atom ? ?1 Z= 22.00 too big, dr1: 0.0001000 NP0= ? 781 RMTT = 1.57000 (NOTICE THAT dr1=0.000100 is ?0.51 in the line 139 of insld.f, so for atoms with Z18 the warning message should appear always, as it occurs for Ti.) forrtl: severe (71): integer divide by zero Image ? ? ? ? ? ? ?PC ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source lstart ? ? ? ? ? ? 080C2149 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown lstart ? ? ? ? ? ? 0805623C ?MAIN__ ? ? ? ? ? ? ? ? ? ?136 ?lstart.f lstart ? ? ? ? ? ? 08049FA4 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown libc.so.6 ? ? ? ? ?4008BBD6 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown lstart ? ? ? ? ? ? 08049EB1 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w error: command ? /usr/local/wien2k/lstart lstart.def ? failed However the problem should be in other place of insld.f I cannot debug properly the lstart program by using the intel compiler, so I would appreciate any support. Sorry, but I cannot access to the messages of Mailing list where this problem was fixed. Thanks anyway, Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: domingo, 20 de febrero de 2011 8:52 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concerns ? ?insld.f ? where one must add an initilization of DVC. ? ? ? ?IF (NSTOP.EQ.0) GO TO 2 ? ?1 ? CONTINUE ? ? ? ?JSPIN=2 ? ? ? ?DVC=137.0359895 ? ? ? ! add this line ? ? ? ?DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc.
[Wien] A problem with icc and wien2k
To test, I've just rebuilt my source tree with ifort 12.0.2 20110112. This release appears to solve the -O2 related crashes in lstart and txspec, but not in lapw0 (still need to compile this with -O1). -- Eamon McDermott M.Sc Student Physics and Engineering Physics University of Saskatchewan eamon.mcdermott at usask.ca On Wed, Feb 23, 2011 at 12:13 PM, Laurence Marks L-marks at northwestern.eduwrote: Apparently there is a newer version, 12.0.2 20110112, distributed as l_fcompxe_intel64_2011.2.137 (Jan 26 2011) The release notes state, somewhat obliquely: Update 2 (12.0.2) * Intel? Math Kernel Library updated to 10.3 Update 2 * The way that the Static Security Analysis feature creates data files has changed * Corrections to reported problems On Wed, Feb 23, 2011 at 8:40 AM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests. Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image PCRoutineLine Source lstart 004A0088 Unknown Unknown Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) it works ! FOPT = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version. PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: Dear sir, The line you mentioned for solving the problem of lstart by using ifort(12) + gcc was already included in the insld.f file, at around the line 114 of the file: ... BAR(10)=BAR1 norb=10 ! iex=5 DVC=137.0359895 IF(.NOT.RELA) DVC=1.E30 ! ! ... Then, I am still having problems with lstart in TiC example, even including DVC=137.0359895 at the line 57 IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... as you suggested in your last email. This is the warning I ve obtained after doing some small modifications to print out additional values: WARNING: R0 for atom1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781 RMTT = 1.57000 (NOTICE THAT dr1=0.000100 is 0.51 in the line 139 of insld.f, so for atoms with Z18 the warning message should appear always, as it occurs for Ti.) forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 080C2149 Unknown Unknown Unknown lstart 0805623C MAIN__136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed However the problem should be in other place of insld.f I cannot debug properly the lstart program by using the intel compiler, so I would appreciate any support. Sorry, but I cannot access to the messages of Mailing list where this problem was fixed. Thanks anyway, Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: domingo, 20 de febrero de 2011 8:52 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown
[Wien] A problem with icc and wien2k
Thanks. I'd add these 3 options and recompile it. N.B., did you use an energy or select a localization -- I've found the later to be tricky. I used the energy: -6.0 Ry, the default setting (I use w2web), and I do not change any other parameters. (11/02/20 4:21), Laurence Marks wrote: Can you add -traceback to your compilation option, perhaps also -C -g just for lstart. This should give the line where the error is occurring and allow the source to be found. Otherwise it is pure guesswork on anyones part.. N.B., did you use an energy or select a localization -- I've found the later to be tricky. On Sat, Feb 19, 2011 at 12:27 PM, EGUCHI Gaku geguchi at scphys.kyoto-u.ac.jp wrote: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail :geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] A problem with icc and wien2k
The lstart successfully worked by adding `DVC=137.0359895'. I could not notice it if you weren't tell. Thanks. After the lstart, I came across another error during SRC run on w2web. The STDOUT is: LAPW0 END LAPW1 END forrtl: severe (408): fort: (18): Dummy character variable 'COORD' has length 5 which is greater than actual variable length 2 Image PCRoutineLineSource lapw2 081B3053 Unknown Unknown Unknown lapw2 081B1D70 Unknown Unknown Unknown lapw2 081757DE Unknown Unknown Unknown lapw2 081418A4 Unknown Unknown Unknown lapw2 08141BB6 Unknown Unknown Unknown lapw2 08081DB5 d5splt_19 d5splt.f lapw2 08081260 csplit_69 csplit.f lapw2 080E1BF6 l2main_ 1054 l2main_tmp_.F lapw2 080FD509 MAIN__546 lapw2_tmp_.F lapw2 0804A5F4 Unknown Unknown Unknown libc.so.6 411E8BD6 Unknown Unknown Unknown lapw2 0804A501 Unknown Unknown Unknown stop error It looks like there are no errors in compile.msg files and necessary files for LAPW2 (lapw2.def case.struct, case.in2, case.vsp, and case.energy. But I could not open case.vector for a error message`cannot open the file'). It might already be discussed, but I'd ask a favor to give a hint for the problem. I have participated this mailing list for a month. Best regards, G. Eguchi (11/02/20 16:52), Peter Blaha wrote: If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi -- Gaku Eguchi Department of Physics, Graduate School of Science, Kyoto University Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan Laboratory TEL : +81-75-753-3744 E-mail :geguchi at scphys.kyoto-u.ac.jp http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
[Wien] A problem with icc and wien2k
Thanks.Cesar. -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: domingo, 20 de febrero de 2011 8:52 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi (11/02/19 19:13), C?sar de la Fuente wrote: Everything works fine by using gcc instead icc (12.0). Thanks. C?sar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard Fecher Enviado el: s?bado, 19 de febrero de 2011 10:37 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k As Info: the overoptimization bug is removed since ifort 11.1.070 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;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 18. Februar 2011 14:54 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k I would check by hand your files (not using w2web). With some versions of ifort/icc there are compiler bugs with overoptimization in sgroup and/or symmetry. I would recommend using gcc rather than icc (the difference in execution speed is neglegable, as the important code is all fortran) then check the mailing list archive for the overoptimization bug, I don't remember where it is. 2011/2/18 C?sar de la Fuentecesar at unizar.es: That is quite strange because I use to follow the instructions of the novel wien2k version for TiC example, just to see the difference with other versions (and to check the new installed software). I never had this bug in previous versions but I do not find any differences between the StructGen soft in wien2k_10 with respect to older versions. However, lstart starts to show me this error, as least respect to TiC example. I guess, it should be something related with the way ?StructGen? and w2web handle the initial configuration files during initialization process. Anyway thanks for your comments. C?sar de la Fuente. De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks Enviado el: viernes, 18 de febrero de 2011 13:19 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k There is no connection between the compilation warning and your lstart error. Almost certainly you have an error in your struct file although it could be in the inst file. On Feb 18, 2011 5:30 AM, C?sar de la Fuentecesar at unizar.es wrote: To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a
[Wien] A problem with icc and wien2k
Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi (11/02/19 19:13), C?sar de la Fuente wrote: Everything works fine by using gcc instead icc (12.0). Thanks. C?sar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard Fecher Enviado el: s?bado, 19 de febrero de 2011 10:37 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k As Info: the overoptimization bug is removed since ifort 11.1.070 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;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 18. Februar 2011 14:54 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k I would check by hand your files (not using w2web). With some versions of ifort/icc there are compiler bugs with overoptimization in sgroup and/or symmetry. I would recommend using gcc rather than icc (the difference in execution speed is neglegable, as the important code is all fortran) then check the mailing list archive for the overoptimization bug, I don't remember where it is. 2011/2/18 C?sar de la Fuentecesar at unizar.es: That is quite strange because I use to follow the instructions of the novel wien2k version for TiC example, just to see the difference with other versions (and to check the new installed software). I never had this bug in previous versions but I do not find any differences between the StructGen soft in wien2k_10 with respect to older versions. However, lstart starts to show me this error, as least respect to TiC example. I guess, it should be something related with the way ?StructGen? and w2web handle the initial configuration files during initialization process. Anyway thanks for your comments. C?sar de la Fuente. De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks Enviado el: viernes, 18 de febrero de 2011 13:19 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k There is no connection between the compilation warning and your lstart error. Almost certainly you have an error in your struct file although it could be in the inst file. On Feb 18, 2011 5:30 AM, C?sar de la Fuentecesar at unizar.es wrote: To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a warning not a real error!. However, when I execute the TiC-example of the Wien2k-guide (just to calibrate the software installation) I cannot pass-through the initialization process, as usually done. As expected, it stops at x lstart program showing me up the next warning: -- Invalid null command. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge
[Wien] A problem with icc and wien2k
If I remember correctly, the lstart problem with ifort12 was discussed and solved before. I guess it concernsinsld.f where one must add an initilization of DVC. IF (NSTOP.EQ.0) GO TO 2 1 CONTINUE JSPIN=2 DVC=137.0359895 ! add this line DSAL=DVC+DVC ... Am 19.02.2011 19:27, schrieb EGUCHI Gaku: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi (11/02/19 19:13), C?sar de la Fuente wrote: Everything works fine by using gcc instead icc (12.0). Thanks. C?sar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard Fecher Enviado el: s?bado, 19 de febrero de 2011 10:37 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k As Info: the overoptimization bug is removed since ifort 11.1.070 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;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 18. Februar 2011 14:54 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k I would check by hand your files (not using w2web). With some versions of ifort/icc there are compiler bugs with overoptimization in sgroup and/or symmetry. I would recommend using gcc rather than icc (the difference in execution speed is neglegable, as the important code is all fortran) then check the mailing list archive for the overoptimization bug, I don't remember where it is. 2011/2/18 C?sar de la Fuentecesar at unizar.es: That is quite strange because I use to follow the instructions of the novel wien2k version for TiC example, just to see the difference with other versions (and to check the new installed software). I never had this bug in previous versions but I do not find any differences between the StructGen soft in wien2k_10 with respect to older versions. However, lstart starts to show me this error, as least respect to TiC example. I guess, it should be something related with the way ?StructGen? and w2web handle the initial configuration files during initialization process. Anyway thanks for your comments. C?sar de la Fuente. De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks Enviado el: viernes, 18 de febrero de 2011 13:19 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k There is no connection between the compilation warning and your lstart error. Almost certainly you have an error in your struct file although it could be in the inst file. On Feb 18, 2011 5:30 AM, C?sar de la Fuentecesar at unizar.es wrote: To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a warning not a real error!. However, when I execute the TiC-example of the Wien2k-guide (just to calibrate the software installation) I cannot pass-through the initialization process, as usually done. As expected, it stops at x lstart program showing me up the next warning:
[Wien] A problem with icc and wien2k
As Info: the overoptimization bug is removed since ifort 11.1.070 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;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 18. Februar 2011 14:54 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k I would check by hand your files (not using w2web). With some versions of ifort/icc there are compiler bugs with overoptimization in sgroup and/or symmetry. I would recommend using gcc rather than icc (the difference in execution speed is neglegable, as the important code is all fortran) then check the mailing list archive for the overoptimization bug, I don't remember where it is. 2011/2/18 C?sar de la Fuente cesar at unizar.es: That is quite strange because I use to follow the instructions of the novel wien2k version for TiC example, just to see the difference with other versions (and to check the new installed software). I never had this bug in previous versions but I do not find any differences between the StructGen soft in wien2k_10 with respect to older versions. However, lstart starts to show me this error, as least respect to TiC example. I guess, it should be something related with the way ?StructGen? and w2web handle the initial configuration files during initialization process. Anyway thanks for your comments. C?sar de la Fuente. De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks Enviado el: viernes, 18 de febrero de 2011 13:19 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k There is no connection between the compilation warning and your lstart error. Almost certainly you have an error in your struct file although it could be in the inst file. On Feb 18, 2011 5:30 AM, C?sar de la Fuente cesar at unizar.es wrote: To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a warning not a real error!. However, when I execute the TiC-example of the Wien2k-guide (just to calibrate the software installation) I cannot pass-through the initialization process, as usually done. As expected, it stops at x lstart program showing me up the next warning: -- Invalid null command. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state WARNING: R0 for atom 1 Z= 22.00 too big forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C20C9 Unknown Unknown Unknown lstart 080561BC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed -- So, the previous compiling warning must be a real error and apparently it affects to icc configuration and specifically to W2kutils.c program. Any idea about how fix the problem by using the icc compiler? I ve sourced all variables compilers. I do not know if it works with other c-compiler but first I would like to use icc. Thanks for any comments. Sincerely, C?sar de la Fuente. ___ 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/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] A problem with icc and wien2k
Everything works fine by using gcc instead icc (12.0). Thanks. C?sar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard Fecher Enviado el: s?bado, 19 de febrero de 2011 10:37 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k As Info: the overoptimization bug is removed since ifort 11.1.070 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;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 18. Februar 2011 14:54 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k I would check by hand your files (not using w2web). With some versions of ifort/icc there are compiler bugs with overoptimization in sgroup and/or symmetry. I would recommend using gcc rather than icc (the difference in execution speed is neglegable, as the important code is all fortran) then check the mailing list archive for the overoptimization bug, I don't remember where it is. 2011/2/18 C?sar de la Fuente cesar at unizar.es: That is quite strange because I use to follow the instructions of the novel wien2k version for TiC example, just to see the difference with other versions (and to check the new installed software). I never had this bug in previous versions but I do not find any differences between the StructGen soft in wien2k_10 with respect to older versions. However, lstart starts to show me this error, as least respect to TiC example. I guess, it should be something related with the way ?StructGen? and w2web handle the initial configuration files during initialization process. Anyway thanks for your comments. C?sar de la Fuente. De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks Enviado el: viernes, 18 de febrero de 2011 13:19 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k There is no connection between the compilation warning and your lstart error. Almost certainly you have an error in your struct file although it could be in the inst file. On Feb 18, 2011 5:30 AM, C?sar de la Fuente cesar at unizar.es wrote: To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a warning not a real error!. However, when I execute the TiC-example of the Wien2k-guide (just to calibrate the software installation) I cannot pass-through the initialization process, as usually done. As expected, it stops at x lstart program showing me up the next warning: -- Invalid null command. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state WARNING: R0 for atom 1 Z= 22.00 too big forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C20C9 Unknown Unknown Unknown lstart 080561BC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed -- So, the previous compiling warning must be a real error and apparently it affects to icc configuration and specifically to W2kutils.c program. Any idea about how fix the problem by using the icc compiler? I ve sourced all variables compilers. I do not know if it works with other c-compiler but first I would like to use icc. Thanks for any comments. Sincerely, C?sar de la Fuente. ___ 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
[Wien] A problem with icc and wien2k
Can you add -traceback to your compilation option, perhaps also -C -g just for lstart. This should give the line where the error is occurring and allow the source to be found. Otherwise it is pure guesswork on anyones part.. N.B., did you use an energy or select a localization -- I've found the later to be tricky. On Sat, Feb 19, 2011 at 12:27 PM, EGUCHI Gaku geguchi at scphys.kyoto-u.ac.jp wrote: Hello, I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C2158 Unknown Unknown Unknown lstart 080561CC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008DBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /home/gaku/WIEN2k/lstart lstart.def failed -- This case I tried with pure sodium crystal and .inst file looks no problem: -- Na Ne 1 3,-1,0.5 N 3,-1,0.5 N END of input (instgen_lapw) -- I also tried with TiC that came across the same problem. For the trouble relating to SRC_vecpratt is removed by changing icc for gcc. I'd very happy if someone knows how to solve the trouble. Best, G. Eguchi (11/02/19 19:13), C?sar de la Fuente wrote: Everything works fine by using gcc instead icc (12.0). Thanks. C?sar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard Fecher Enviado el: s?bado, 19 de febrero de 2011 10:37 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k As Info: the overoptimization bug is removed since ifort 11.1.070 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;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 18. Februar 2011 14:54 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] A problem with icc and wien2k I would check by hand your files (not using w2web). With some versions of ifort/icc there are compiler bugs with overoptimization in sgroup and/or symmetry. I would recommend using gcc rather than icc (the difference in execution speed is neglegable, as the important code is all fortran) then check the mailing list archive for the overoptimization bug, I don't remember where it is. 2011/2/18 C?sar de la Fuentecesar at unizar.es: That is quite strange because I use to follow the instructions of the novel wien2k version for TiC example, just to see the difference with other versions (and to check the new installed software). I never had this bug in previous versions but I do not find any differences between the StructGen soft in wien2k_10 with respect to older versions. However, ?lstart starts to show me this error, as least respect to TiC example. I guess, it should be something related with the way ?StructGen? and w2web handle the initial configuration files during initialization process. Anyway thanks for your comments. C?sar de la Fuente. De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks Enviado el: viernes, 18 de febrero de 2011 13:19 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k There is no connection between the compilation warning and your lstart error. Almost certainly you have an error in your struct file although it could be in the inst file. On Feb 18, 2011 5:30 AM, C?sar de la Fuentecesar at unizar.es ?wrote: To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a warning not a real error!. However, when I execute the TiC-example of the Wien2k-guide (just to calibrate the software installation) I cannot pass-through the initialization process, as usually done. As expected, it stops at x
[Wien] A problem with icc and wien2k
To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a warning not a real error!. However, when I execute the TiC-example of the Wien2k-guide (just to calibrate the software installation) I cannot pass-through the initialization process, as usually done. As expected, it stops at x lstart program showing me up the next warning: -- Invalid null command. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state WARNING: R0 for atom1 Z= 22.00 too big forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lstart 080C20C9 Unknown Unknown Unknown lstart 080561BC MAIN__136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed -- So, the previous compiling warning must be a real error and apparently it affects to icc configuration and specifically to W2kutils.c program. Any idea about how fix the problem by using the icc compiler? I ve sourced all variables compilers. I do not know if it works with other c-compiler but first I would like to use icc. Thanks for any comments. Sincerely, C?sar de la Fuente. -- next part -- An embedded and charset-unspecified text was scrubbed... Name: compile_SRC_vecpratt.txt URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110218/29823c3a/attachment.txt
[Wien] A problem with icc and wien2k
There is no connection between the compilation warning and your lstart error. Almost certainly you have an error in your struct file although it could be in the inst file. On Feb 18, 2011 5:30 AM, C?sar de la Fuente cesar at unizar.es wrote: To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a warning not a real error!. However, when I execute the TiC-example of the Wien2k-guide (just to calibrate the software installation) I cannot pass-through the initialization process, as usually done. As expected, it stops at x lstart program showing me up the next warning: -- Invalid null command. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state WARNING: R0 for atom 1 Z= 22.00 too big forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C20C9 Unknown Unknown Unknown lstart 080561BC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed -- So, the previous compiling warning must be a real error and apparently it affects to icc configuration and specifically to W2kutils.c program. Any idea about how fix the problem by using the icc compiler? I ve sourced all variables compilers. I do not know if it works with other c-compiler but first I would like to use icc. Thanks for any comments. Sincerely, C?sar de la Fuente. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110218/d63860d0/attachment.htm
[Wien] A problem with icc and wien2k
That is quite strange because I use to follow the instructions of the novel wien2k version for TiC example, just to see the difference with other versions (and to check the new installed software). I never had this bug in previous versions but I do not find any differences between the StructGen soft in wien2k_10 with respect to older versions. However, lstart starts to show me this error, as least respect to TiC example. I guess, it should be something related with the way ?StructGen? and w2web handle the initial configuration files during initialization process. Anyway thanks for your comments. C?sar de la Fuente. De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks Enviado el: viernes, 18 de febrero de 2011 13:19 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k There is no connection between the compilation warning and your lstart error. Almost certainly you have an error in your struct file although it could be in the inst file. On Feb 18, 2011 5:30 AM, C?sar de la Fuente cesar at unizar.es wrote: To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a warning not a real error!. However, when I execute the TiC-example of the Wien2k-guide (just to calibrate the software installation) I cannot pass-through the initialization process, as usually done. As expected, it stops at x lstart program showing me up the next warning: -- Invalid null command. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state WARNING: R0 for atom 1 Z= 22.00 too big forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C20C9 Unknown Unknown Unknown lstart 080561BC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed -- So, the previous compiling warning must be a real error and apparently it affects to icc configuration and specifically to W2kutils.c program. Any idea about how fix the problem by using the icc compiler? I ve sourced all variables compilers. I do not know if it works with other c-compiler but first I would like to use icc. Thanks for any comments. Sincerely, C?sar de la Fuente. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110218/b62cfb4d/attachment.htm
[Wien] A problem with icc and wien2k
I would check by hand your files (not using w2web). With some versions of ifort/icc there are compiler bugs with overoptimization in sgroup and/or symmetry. I would recommend using gcc rather than icc (the difference in execution speed is neglegable, as the important code is all fortran) then check the mailing list archive for the overoptimization bug, I don't remember where it is. 2011/2/18 C?sar de la Fuente cesar at unizar.es: That is quite strange because I use to follow the instructions of the novel wien2k version for TiC example, just to see the difference with other versions (and to check the new installed software). I never had this bug in previous versions but I do not find any differences between the StructGen soft in wien2k_10 with respect to older versions. However, ?lstart starts to show me this error, as least respect to TiC example. I guess, it should be something related with the way ?StructGen? and w2web handle the initial configuration files during initialization process. Anyway thanks for your comments. C?sar de la Fuente. De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks Enviado el: viernes, 18 de febrero de 2011 13:19 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k There is no connection between the compilation warning and your lstart error. Almost certainly you have an error in your struct file although it could be in the inst file. On Feb 18, 2011 5:30 AM, C?sar de la Fuente cesar at unizar.es wrote: To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a warning not a real error!. However, when I execute the TiC-example of the Wien2k-guide (just to calibrate the software installation) I cannot pass-through the initialization process, as usually done. As expected, it stops at x lstart program showing me up the next warning: -- Invalid null command. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state WARNING: R0 for atom 1 Z= 22.00 too big forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C20C9 Unknown Unknown Unknown lstart 080561BC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed -- So, the previous compiling warning must be a real error and apparently it affects to icc configuration and specifically to W2kutils.c program. Any idea about how fix the problem by using the icc compiler? I ve sourced all variables compilers. I do not know if it works with other c-compiler but first I would like to use icc. Thanks for any comments. Sincerely, C?sar de la Fuente. ___ 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/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
[Wien] A problem with icc and wien2k
Thank you. I will? Sincerely, Cesar. PS: I've just done a quick test with Tungsten comparing the older WIEN2k version calculation and a new one from WIEN2k 10. I found the same problem than TiC example (in lstart program during initialization). -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks Enviado el: viernes, 18 de febrero de 2011 14:55 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k I would check by hand your files (not using w2web). With some versions of ifort/icc there are compiler bugs with overoptimization in sgroup and/or symmetry. I would recommend using gcc rather than icc (the difference in execution speed is neglegable, as the important code is all fortran) then check the mailing list archive for the overoptimization bug, I don't remember where it is. 2011/2/18 C?sar de la Fuente cesar at unizar.es: That is quite strange because I use to follow the instructions of the novel wien2k version for TiC example, just to see the difference with other versions (and to check the new installed software). I never had this bug in previous versions but I do not find any differences between the StructGen soft in wien2k_10 with respect to older versions. However, lstart starts to show me this error, as least respect to TiC example. I guess, it should be something related with the way ?StructGen? and w2web handle the initial configuration files during initialization process. Anyway thanks for your comments. C?sar de la Fuente. De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence Marks Enviado el: viernes, 18 de febrero de 2011 13:19 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k There is no connection between the compilation warning and your lstart error. Almost certainly you have an error in your struct file although it could be in the inst file. On Feb 18, 2011 5:30 AM, C?sar de la Fuente cesar at unizar.es wrote: To whom may concern, After a successful installation of wien2k v.10 by using ifort and icc v.12.0 and mkl 10.3 time ago, I have had re-installing again wien2k soft and intel compilers. But now I cannot avoid the next problem never seen before in the SRC_vectpratt programs (please see the compile_SRC_vecpratt.txt attached). It only seems a warning not a real error!. However, when I execute the TiC-example of the Wien2k-guide (just to calibrate the software installation) I cannot pass-through the initialization process, as usually done. As expected, it stops at x lstart program showing me up the next warning: -- Invalid null command. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state WARNING: R0 for atom 1 Z= 22.00 too big forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 080C20C9 Unknown Unknown Unknown lstart 080561BC MAIN__ 136 lstart.f lstart 08049FA4 Unknown Unknown Unknown libc.so.6 4008BBD6 Unknown Unknown Unknown lstart 08049EB1 Unknown Unknown Unknown 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w error: command /usr/local/wien2k/lstart lstart.def failed -- So, the previous compiling warning must be a real error and apparently it affects to icc configuration and specifically to W2kutils.c program. Any idea about how fix the problem by using the icc compiler? I ve sourced all variables compilers. I do not know if it works with other c-compiler but first I would like to use icc. Thanks for any comments. Sincerely, C?sar de la Fuente. ___ 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/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
