Thank you very much Prof. Blaha !! I will send your comments to the people from RES. All the best, Luis
2013/3/15 Peter Blaha <pblaha at theochem.tuwien.ac.at> > Hard to tell what could cause the problem. Hopefully, the code changes did > not introduce something odd. > > My suspicion is the xlf compiler, because: > > line 516 in SRC_lapw2/fermi.F is: > > 14 READ(ITAP,*) NUM,E1 > > and it is reading from a file case.energy > > A valid case.energy file looks like: > a) Header lines for each atom in your cell like: > 198.98000200.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 > 0.3000 > 0 0.30000 0.30000 0.30000 0.30000 0.00000 > -1.02000 0.30000999.00000999.00000 0.30000997.00000999.00000999.** > 00000999.0000 > 0999.00000999.00000999.00000 > .... > b) the coordinates of a k-point and number of bands,.... > 1.250000000000E-01 4.545454545455E-02 8.750000000000E-01 4 4423 > 330 > 4.0 > c) number of bands (330) lines with num, E > 1 -1.76431887534161 > 2 -1.76416068726848 > 3 -1.76381815817653 > 4 -1.76374388956472 > 5 -1.76356590139222 > ... > Since these lines are written format free, they may also contain: > 4 5.506360437936372E-002 > > Reading these lines, the program seems to crash. > > So either it does not read properly some header lines,.... > or it has problems to convert a number like 5.506360437936372E-002 with a > "*"-format into a real number. > > Just put a print statement after line 516 into the code and compare the > output with > case.energy. > > > > Am 15.03.2013 17:27, schrieb Luis Ogando: > >> Dear WIEN2k community, >> >> I am trying to use WIEN2k 12.1 in the "Spanish Supercomputing >> Network" (RES), more specifically, the TIRANT machine at Valencia >> University (PowerPC processors and XLF >> compiler). The guys from RES had a hard work to compile WIEN2k (I believe >> mainly due to XLF) and now, we are facing a problem when trying to >> calculate a simple example, >> namely, InP in the zinc blend phase in sequential mode. >> The initialization goes fine, but when I start the SCF cycle, I get: >> >> STOP LAPW0 END >> STOP LAPW1 END >> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base >> input found the invalid digit '.' in the input file. The program will >> recover by assuming a zero in >> its place. >> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base >> input found the invalid digit 'E' in the input file. The program will >> recover by assuming a zero in >> its place. >> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base >> input found the invalid digit '-' in the input file. The program will >> recover by assuming a zero in >> its place. >> "fermi_tmp_.F", line 516: 1525-096 A data item processed during an >> integer read is too large. The program will recover by assigning the data >> item the value 2147483647 >> <tel:2147483647>. >> >> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base >> input found the invalid digit '-' in the input file. The program will >> recover by assuming a zero in >> its place. >> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base >> input found the invalid digit '.' in the input file. The program will >> recover by assuming a zero in >> its place. >> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base >> input found the invalid digit 'E' in the input file. The program will >> recover by assuming a zero in >> its place. >> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base >> input found the invalid digit '-' in the input file. The program will >> recover by assuming a zero in >> its place. >> >> People from RES had to change the source code in order to get a >> successful compilation, but I do not believe that this is the cause of our >> problems. >> I have searched the mailing list without any help and I would really >> appreciate if someone could give us any hint. >> Below, I show some information that I believe may be relevant, but if >> you need any other information, please, ask. >> Many thanks in advance, >> Luis Ogando >> >> ==============================**==============================** >> ==============================**============================ >> >> Processor: IBM PowrPC 970+ >> Compilers: XLC 11.1 and XLF 13.1 >> MPI: MPICH-MX 1.2.7 (the problem occurs in the sequential version, >> parallel version not yet tested) >> ==============================**==============================** >> ==============================**============================ >> Compilation options for sequential version: >> O Compiler options: -qfree=f90 -O5 -qstrict -q64 >> -qextname=flush -qdpc >> L Linker Flags: $(FOPT) -L../SRC_lib -lpthread >> -L/gpfs/apps/GOTO2/64 -L/gpfs/apps/SCALAPACK-GOTO2/**2.0.2 >> -L/opt/ibmcmp/xlf/13.1/lib64 -lxl -lxlf90 -lxlfmath >> P Preprocessor flags '-WF,-DParallel' >> R R_LIB (LAPACK+BLAS): -lgoto2 >> ==============================**==============================** >> ==============================**============================ >> Compilation options for parallel version (again, the problem occurs in >> the sequential version, parallel version not yet tested) >> RP RP_LIB(SCALAPACK+PBLAS): -L/gpfs/apps/SCALAPACK-GOTO2/**2.0.2 >> -L/gpfs/apps/GOTO2/64 -L/gpfs/apps/FFTW/3.3/64/**double-xlf/lib >> -L/opt/osshpc/mpich-mx/64/lib/ -lgoto2 -lscalapack -lmpich -lfftw3_mpi >> -lfftw3 >> FP FPOPT(par.comp.options): -qfree=f90 -O5 -qstrict -q64 >> -WF,-DFFTW3 -qextname=flush >> MP MPIRUN command : mpirun -np _NP_ -machinefile _HOSTS_ >> _EXEC_ >> ==============================**==============================** >> ==============================**============================ >> case.dayfile: >> Calculating InPzb in /gpfs/home_apps/home/vlc54/**vlc54925/Wien/InP/InPzb >> on s01c2b11 with PID 17405 >> using WIEN2k_12.1 (Release 22/7/2012) in /gpfs/home_apps/apps/WIEN2K/** >> 12.1 >> >> >> start (Fri Mar 15 14:10:53 CET 2013) with lapw0 (40/99 to go) >> >> cycle 1 (Fri Mar 15 14:10:53 CET 2013) (40/99 to go) >> >> > lapw0 (14:10:53) 10.373u 0.274s 0:10.90 97.6%0+0k 0+0io 1pf+0w >> > lapw1 -c(14:11:04) 1.489u 0.117s 0:01.67 95.2%0+0k 0+0io 0pf+0w >> >> > lapw2 -c (14:11:06) Segmentation fault >> 0.064u 0.033s 0:00.15 60.0%0+0k 0+0io 0pf+0w >> >> error: command /gpfs/home_apps/apps/WIEN2K/**12.1/lapw2c lapw2.def >> failed >> >> > stop error >> ==============================**==============================** >> ==============================**============================ >> >> :log >> > (init_lapw) options: >> Fri Mar 15 14:05:44 CET 2013> (x_lapw) nn -f InPzb >> Fri Mar 15 14:05:53 CET 2013> (x) nn >> Fri Mar 15 14:06:03 CET 2013> (x) sgroup >> Fri Mar 15 14:06:14 CET 2013> (x) symmetry >> Fri Mar 15 14:06:33 CET 2013> (x) lstart >> Fri Mar 15 14:07:24 CET 2013> (x) kgen >> Fri Mar 15 14:07:34 CET 2013> (x) dstart -c >> > (run_lapw) options: -NI -ec 0.0001 >> Fri Mar 15 14:10:53 CET 2013> (x) lapw0 >> Fri Mar 15 14:11:04 CET 2013> (x) lapw1 -c >> Fri Mar 15 14:11:06 CET 2013> (x) lapw2 -c >> ==============================**==============================** >> ==============================**============================ >> >> case.struct (initialized with default parameters and 10 inequivalent >> k-points) >> >> InP >> F LATTICE,NONEQUIV.ATOMS: 2216_F-43m >> MODE OF CALC=RELA unit=ang >> 11.23584 11.23584 11.23584 90.00000 90.00000 90.00000 >> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 >> MULT= 1 ISPLIT= 2 >> In NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 49.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000 >> MULT= 1 ISPLIT= 2 >> P NPT= 781 R0=0.00010000 RMT= 2.12 Z: 15.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 24 NUMBER OF SYMMETRY OPERATIONS >> 1 0 0 0.00000000 >> 0-1 0 0.00000000 >> 0 0-1 0.00000000 >> 1 >> 1 0 0 0.00000000 >> 0 0-1 0.00000000 >> 0-1 0 0.00000000 >> 2 >> 0 1 0 0.00000000 >> -1 0 0 0.00000000 >> 0 0-1 0.00000000 >> 3 >> 0 0 1 0.00000000 >> -1 0 0 0.00000000 >> 0-1 0 0.00000000 >> 4 >> 0 1 0 0.00000000 >> 0 0-1 0.00000000 >> -1 0 0 0.00000000 >> 5 >> 0 0 1 0.00000000 >> 0-1 0 0.00000000 >> -1 0 0 0.00000000 >> 6 >> 0-1 0 0.00000000 >> 1 0 0 0.00000000 >> 0 0-1 0.00000000 >> 7 >> 0 0-1 0.00000000 >> 1 0 0 0.00000000 >> 0-1 0 0.00000000 >> 8 >> -1 0 0 0.00000000 >> 0 1 0 0.00000000 >> 0 0-1 0.00000000 >> 9 >> -1 0 0 0.00000000 >> 0 0 1 0.00000000 >> 0-1 0 0.00000000 >> 10 >> 0-1 0 0.00000000 >> 0 0-1 0.00000000 >> 1 0 0 0.00000000 >> 11 >> 0 0-1 0.00000000 >> 0-1 0 0.00000000 >> 1 0 0 0.00000000 >> 12 >> 0 0 1 0.00000000 >> 0 1 0 0.00000000 >> 1 0 0 0.00000000 >> 13 >> 0 1 0 0.00000000 >> 0 0 1 0.00000000 >> 1 0 0 0.00000000 >> 14 >> -1 0 0 0.00000000 >> 0 0-1 0.00000000 >> 0 1 0 0.00000000 >> 15 >> -1 0 0 0.00000000 >> 0-1 0 0.00000000 >> 0 0 1 0.00000000 >> 16 >> 0 0 1 0.00000000 >> 1 0 0 0.00000000 >> 0 1 0 0.00000000 >> 17 >> 0 1 0 0.00000000 >> 1 0 0 0.00000000 >> 0 0 1 0.00000000 >> 18 >> 0 0-1 0.00000000 >> 0 1 0 0.00000000 >> -1 0 0 0.00000000 >> 19 >> 0-1 0 0.00000000 >> 0 0 1 0.00000000 >> -1 0 0 0.00000000 >> 20 >> 0 0-1 0.00000000 >> -1 0 0 0.00000000 >> 0 1 0 0.00000000 >> 21 >> 0-1 0 0.00000000 >> -1 0 0 0.00000000 >> 0 0 1 0.00000000 >> 22 >> 1 0 0 0.00000000 >> 0 0 1 0.00000000 >> 0 1 0 0.00000000 >> 23 >> 1 0 0 0.00000000 >> 0 1 0 0.00000000 >> 0 0 1 0.00000000 >> 24 >> >> >> >> ______________________________**_________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<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 <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<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/20130318/63d4525a/attachment.htm>