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. "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 -------------- next part -------------- An HTML attachment was scrubbed... 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