[Wien] SCF crash, XLF IBM
Luis Ogando
lcodacal at gmail.com
Fri Mar 15 18:11:37 CET 2013
Thank you, Prof. Marks !
I will contact them askiing for what was changed.
All the best,
Luis
2013/3/15 Laurence Marks <L-marks at northwestern.edu>
> 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
> _______________________________________________
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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