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 > 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 -----------------------------------------