I have not tested, but it looks like you are probably right. There may be other cases where variables are not explicitly defined to be 8 bytes which are normally hidden by the use of "-r8". Did you use -r8?
On Sun, Jul 29, 2012 at 1:57 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote: > Dear Prof. Blaha, > > Thanks, the scf cycle runs correctly using -O2 or -O3 with the new > files for the "fftpack" routines. However, the scf cycle of the TiC > example does not converge with -O1 (in the lapw0 makefile) with wrong > values in TiC.output0 such as the plane wave contribution. I don't > know whether the problem is reproducible on another system. > > It seems to be due to "IMPLICIT REAL*8 (A-H,O-Z)" not being in the > PIMACH function at the end of the fortran file fftpack_helpers.f. > This line is in the function in the old file zfft3d.F. > > Kind Regards, > > Gavin > > On Thu, Jul 26, 2012 at 1:42 AM, Peter Blaha > <pblaha at theochem.tuwien.ac.at> wrote: >> Thank's for the report. >> >> The problem concerns lapw0, when compiled in sequential mode WITHOUT >> -DFFTW2 or -DFFTW3 >> in the Makefile (i.e. using the old "fftpack" routines instead of the new >> and faster fftw library). >> >> The fix suggested in the mail below does not work. Instead, you have to >> replace the 3 attached >> subroutines and recompile. (eramps.f, fft_modules.F fftpack_helpers.f) >> >> A corrected version is on the web. >> >> PB >> >> >> Am 25.07.2012 23:21, schrieb Gavin Abo: >>> >>> Dear Prof. Blaha, >>> >>> When I run the TiC example with WIEN2k 12 "without" k-point or mpi >>> parallelization, the program stops in lapw2 with the error shown below. >>> Here lapw2 cannot read the TiC.energy >>> file, because it is missing data in it as lapw0 gives bad output such as a >>> Density Integral with the value NaN in TiC.output0. >>> >>> The problem seems to be related to the new fft module. >>> >>> If lines 536-538 and 612-614 in SRC_lapw0/fft_modules.F: >>> >>> N2 = N+N >>> DO 117 I=1,N2 >>> C(I) = CH(I) >>> >>> are both changed to: >>> >>> DO 117 I=1,N >>> C(I) = CH(I) >>> >>> Then, the error goes way. On my system, N was the number 64. The array C >>> had a size of 64, such that the loop is indexing outside the array (N2 = >>> 128). >>> >>> In Wien2k 11, TiC.output0 had: >>> >>> PLANE WAVE CONTRIBUTION -0.235589 >>> :DEN : DENSITY INTEGRAL = -754.35311720 (Ry) >>> >>> In Wien2k 12 with both changes made in fft_modules.F, TiC.output0 had: >>> >>> PLANE WAVE CONTRIBUTION -0.049778 >>> :DEN : DENSITY INTEGRAL = -753.97972930 (Ry) >>> >>> The density integral value is about the same, but the plane wave >>> contribution value may be significantly different. So I'm not completely >>> sure if my change is correct. >>> Therefore, please let me know if a different change is needed. >>> >>> Thanks, >>> >>> Gavin >>> >>> forrtl: severe (59): list-directed I/O syntax error, unit 30, file >>> /home/gavin/wien/wiendata/TiC/TiC.energy >>> Image PC Routine Line Source >>> lapw2 000000000053676A Unknown Unknown Unknown >>> lapw2 0000000000535266 Unknown Unknown Unknown >>> lapw2 00000000004DFA30 Unknown Unknown Unknown >>> lapw2 000000000049BDEF Unknown Unknown Unknown >>> lapw2 000000000049B2F7 Unknown Unknown Unknown >>> lapw2 00000000004C10B3 Unknown Unknown Unknown >>> lapw2 0000000000437F93 fermi_tetra_ 516 fermi_tmp_.F >>> lapw2 0000000000437423 fermi_ 111 fermi_tmp_.F >>> lapw2 00000000004721BA MAIN__ 278 lapw2_tmp_.F >>> lapw2 0000000000403C9C Unknown Unknown Unknown >>> libc.so.6 00002B3BE2AF5C8D Unknown Unknown Unknown >>> lapw2 0000000000403B99 Unknown Unknown Unknown >>> >> -- >> >> P.Blaha >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: blaha at theochem.tuwien.ac.at WWW: >> http://info.tuwien.ac.at/theochem/ >> -------------------------------------------------------------------------- >> > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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