[Wien] SCF crash, XLF IBM
Luis Ogando
lcodacal at gmail.com
Mon Mar 18 14:40:59 CET 2013
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>
>
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