[Wien] SCF crash, XLF IBM
Laurence Marks
L-marks at northwestern.edu
Fri Mar 15 17:42:21 CET 2013
Peter may have some ideas but I suspect that you need to tell us what
they changed in the source code. That is very dangerous.
On Fri, Mar 15, 2013 at 11:27 AM, Luis Ogando <lcodacal at gmail.com> wrote:
> 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
>
--
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
More information about the Wien
mailing list