[Wien] SCF crash, XLF IBM
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Mar 15 20:45:15 CET 2013
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
>
>
>
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>
--
-----------------------------------------
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
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