[Wien] zfft3d.F
In an official WIEN2k installation (unsing siteconfig) Makefile is not used, but we use Makefile.orig. This does not use zfft3.o anymore. PS: The fftw4 interface was done by some student. Unfortunately it introduced severe problems, which I could not even solve so far for all possible combinations of fftpack/fftw2/fftw2 and sequential/parallel (at least not with the latest ifort compiler). I need a couple of silent hours to fix this, but its hard to find ... Am 01.12.2012 01:43, schrieb Laurence Marks: Individual, downloaded (to check) ~20 mins ago. Do you know who wrote the ffftw2/3 interface, it does not look like Peter's style. It has some entertaining matrix transformations which are avoidable by changing the N1,N2,N3 order to N3,N2,N1. On Nov 30, 2012 6:21 PM, Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu wrote: Full or individual package? Wien2k version? My previous response assumed full 12.1. On 11/30/2012 5:09 PM, Laurence Marks wrote: To correct my earlier response, the current web version does have zfft3.o in the Makefile, and I believe zfft3.F should be removed. (I don't want to predict which version a fortran compiler will pick from zfft3.f and zfft3.F.) Peter, can you please confirm? -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] zfft3d.F
Thanks. There might be a minor bug in line 311-2 of fft_modules.F which are call fftw3d_f77_mpi_create_plan(backward_plan, MPI_COMM_WORLD, N1, N2, N3, FFTW_FORWARD, FFTW_ESTIMATE) FFTW_BACKWARD here is consistent with the earlier versions. The difference is small, in the last two digits of the PW's in case.vns. There is a similar inconsistency in lapw2 although I do not see any difference in the result. On Sat, Dec 1, 2012 at 3:18 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: In an official WIEN2k installation (unsing siteconfig) Makefile is not used, but we use Makefile.orig. This does not use zfft3.o anymore. PS: The fftw4 interface was done by some student. Unfortunately it introduced severe problems, which I could not even solve so far for all possible combinations of fftpack/fftw2/fftw2 and sequential/parallel (at least not with the latest ifort compiler). I need a couple of silent hours to fix this, but its hard to find ... Am 01.12.2012 01:43, schrieb Laurence Marks: Individual, downloaded (to check) ~20 mins ago. Do you know who wrote the ffftw2/3 interface, it does not look like Peter's style. It has some entertaining matrix transformations which are avoidable by changing the N1,N2,N3 order to N3,N2,N1. On Nov 30, 2012 6:21 PM, Gavin Abo gsabo at crimson.ua.edu mailto: gsabo at crimson.ua.edu wrote: Full or individual package? Wien2k version? My previous response assumed full 12.1. On 11/30/2012 5:09 PM, Laurence Marks wrote: To correct my earlier response, the current web version does have zfft3.o in the Makefile, and I believe zfft3.F should be removed. (I don't want to predict which version a fortran compiler will pick from zfft3.f and zfft3.F.) Peter, can you please confirm? -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto: Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121201/893a271b/attachment.htm
[Wien] zfft3d.F
To correct my earlier response, the current web version does have zfft3.o in the Makefile, and I believe zfft3.F should be removed. (I don't want to predict which version a fortran compiler will pick from zfft3.f and zfft3.F.) Peter, can you please confirm? -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121130/fbfd8ae9/attachment.htm
[Wien] zfft3d.F
Full or individual package? Wien2k version? My previous response assumed full 12.1. On 11/30/2012 5:09 PM, Laurence Marks wrote: To correct my earlier response, the current web version does have zfft3.o in the Makefile, and I believe zfft3.F should be removed. (I don't want to predict which version a fortran compiler will pick from zfft3.f and zfft3.F.) Peter, can you please confirm? -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien 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/20121130/57da8876/attachment.htm
[Wien] zfft3d.F
I just checked the full 12.1 again. I do see zfft3d.o as you say in the Makefile. I used siteconfig. I think my Makefile was replaced by Makefile.orig. I don't know who wrote fftw2/3. If you have to remove a file, I think you want to remove zfft3d.f and not zfft3d.F. I think zfft3d.F was the original file in Wien2k 11.1. zfft3d.f was probably an intermediate file used to help make the new fft module. On 11/30/2012 5:43 PM, Laurence Marks wrote: Individual, downloaded (to check) ~20 mins ago. Do you know who wrote the ffftw2/3 interface, it does not look like Peter's style. It has some entertaining matrix transformations which are avoidable by changing the N1,N2,N3 order to N3,N2,N1. On Nov 30, 2012 6:21 PM, Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu wrote: Full or individual package? Wien2k version? My previous response assumed full 12.1. On 11/30/2012 5:09 PM, Laurence Marks wrote: To correct my earlier response, the current web version does have zfft3.o in the Makefile, and I believe zfft3.F should be removed. (I don't want to predict which version a fortran compiler will pick from zfft3.f and zfft3.F.) Peter, can you please confirm? -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto: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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121130/0e3d9e0a/attachment.htm
[Wien] zfft3d.f or zfft3d.F in SRC_lapw0 (creates problems)
Thanks, sometimes I am blind (often). On Wed, Nov 28, 2012 at 2:21 PM, Gavin Abo gsabo at crimson.ua.edu wrote: I haven't had any problems with the files, except there could be a file conflict on a case-insensitive system. The SRC_lapw0/Makefile does not use the object file zfft3d.o (it's commented out). So it shouldn't matter if you keep or remove both files (zfft3d.f and zfft3d.F). I believe the files were replaced by the new fft module (fft_modules.F and and fftpack_helpers.f). On 11/28/2012 6:56 AM, Laurence Marks wrote: I assume that zfft3d.F is obsolete and should be removed (it is in the version currently on the web) based upon the dates. Can anyone confirm. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121129/e492bb76/attachment.htm
[Wien] zfft3d.f or zfft3d.F in SRC_lapw0 (creates problems)
I assume that zfft3d.F is obsolete and should be removed (it is in the version currently on the web) based upon the dates. Can anyone confirm. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121128/88868167/attachment.htm
[Wien] zfft3d.f or zfft3d.F in SRC_lapw0 (creates problems)
I haven't had any problems with the files, except there could be a file conflict on a case-insensitive system. The SRC_lapw0/Makefile does not use the object file zfft3d.o (it's commented out). So it shouldn't matter if you keep or remove both files (zfft3d.f and zfft3d.F). I believe the files were replaced by the new fft module (fft_modules.F and and fftpack_helpers.f). On 11/28/2012 6:56 AM, Laurence Marks wrote: I assume that zfft3d.F is obsolete and should be removed (it is in the version currently on the web) based upon the dates. Can anyone confirm.
