Thank you, Prof. Marks !<div> I will contact them askiing for what was changed.</div><div> All the best,</div><div> Luis</div><div><br></div><div><br><div><br><br><div class="gmail_quote">2013/3/15 Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Peter may have some ideas but I suspect that you need to tell us what<br>
they changed in the source code. That is very dangerous.<br>
<div class="HOEnZb"><div class="h5"><br>
On Fri, Mar 15, 2013 at 11:27 AM, Luis Ogando <<a href="mailto:lcodacal@gmail.com">lcodacal@gmail.com</a>> wrote:<br>
> Dear WIEN2k community,<br>
><br>
> I am trying to use WIEN2k 12.1 in the "Spanish Supercomputing Network"<br>
> (RES), more specifically, the TIRANT machine at Valencia University (PowerPC<br>
> processors and XLF compiler). The guys from RES had a hard work to compile<br>
> WIEN2k (I believe mainly due to XLF) and now, we are facing a problem when<br>
> trying to calculate a simple example, namely, InP in the zinc blend phase in<br>
> sequential mode.<br>
> The initialization goes fine, but when I start the SCF cycle, I get:<br>
><br>
> STOP LAPW0 END<br>
> STOP LAPW1 END<br>
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input<br>
> found the invalid digit '.' in the input file. The program will recover by<br>
> assuming a zero in its place.<br>
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input<br>
> found the invalid digit 'E' in the input file. The program will recover by<br>
> assuming a zero in its place.<br>
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input<br>
> found the invalid digit '-' in the input file. The program will recover by<br>
> assuming a zero in its place.<br>
> "fermi_tmp_.F", line 516: 1525-096 A data item processed during an integer<br>
> read is too large. The program will recover by assigning the data item the<br>
> value 2147483647.<br>
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input<br>
> found the invalid digit '-' in the input file. The program will recover by<br>
> assuming a zero in its place.<br>
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input<br>
> found the invalid digit '.' in the input file. The program will recover by<br>
> assuming a zero in its place.<br>
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input<br>
> found the invalid digit 'E' in the input file. The program will recover by<br>
> assuming a zero in its place.<br>
> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input<br>
> found the invalid digit '-' in the input file. The program will recover by<br>
> assuming a zero in its place.<br>
><br>
> People from RES had to change the source code in order to get a<br>
> successful compilation, but I do not believe that this is the cause of our<br>
> problems.<br>
> I have searched the mailing list without any help and I would really<br>
> appreciate if someone could give us any hint.<br>
> Below, I show some information that I believe may be relevant, but if you<br>
> need any other information, please, ask.<br>
> Many thanks in advance,<br>
> Luis Ogando<br>
><br>
> ======================================================================================================================<br>
><br>
> Processor: IBM PowrPC 970+<br>
> Compilers: XLC 11.1 and XLF 13.1<br>
> MPI: MPICH-MX 1.2.7 (the problem occurs in the sequential version, parallel<br>
> version not yet tested)<br>
> ======================================================================================================================<br>
> Compilation options for sequential version:<br>
> O Compiler options: -qfree=f90 -O5 -qstrict -q64<br>
> -qextname=flush -qdpc<br>
> L Linker Flags: $(FOPT) -L../SRC_lib -lpthread<br>
> -L/gpfs/apps/GOTO2/64 -L/gpfs/apps/SCALAPACK-GOTO2/2.0.2<br>
> -L/opt/ibmcmp/xlf/13.1/lib64 -lxl -lxlf90 -lxlfmath<br>
> P Preprocessor flags '-WF,-DParallel'<br>
> R R_LIB (LAPACK+BLAS): -lgoto2<br>
> ======================================================================================================================<br>
> Compilation options for parallel version (again, the problem occurs in the<br>
> sequential version, parallel version not yet tested)<br>
> RP RP_LIB(SCALAPACK+PBLAS): -L/gpfs/apps/SCALAPACK-GOTO2/2.0.2<br>
> -L/gpfs/apps/GOTO2/64 -L/gpfs/apps/FFTW/3.3/64/double-xlf/lib<br>
> -L/opt/osshpc/mpich-mx/64/lib/ -lgoto2 -lscalapack -lmpich -lfftw3_mpi<br>
> -lfftw3<br>
> FP FPOPT(par.comp.options): -qfree=f90 -O5 -qstrict -q64<br>
> -WF,-DFFTW3 -qextname=flush<br>
> MP MPIRUN command : mpirun -np _NP_ -machinefile _HOSTS_<br>
> _EXEC_<br>
><br>
> ======================================================================================================================<br>
> case.dayfile:<br>
> Calculating InPzb in /gpfs/home_apps/home/vlc54/vlc54925/Wien/InP/InPzb<br>
> on s01c2b11 with PID 17405<br>
> using WIEN2k_12.1 (Release 22/7/2012) in /gpfs/home_apps/apps/WIEN2K/12.1<br>
><br>
><br>
> start (Fri Mar 15 14:10:53 CET 2013) with lapw0 (40/99 to go)<br>
><br>
> cycle 1 (Fri Mar 15 14:10:53 CET 2013) (40/99 to go)<br>
><br>
>> lapw0 (14:10:53) 10.373u 0.274s 0:10.90 97.6% 0+0k 0+0io 1pf+0w<br>
>> lapw1 -c (14:11:04) 1.489u 0.117s 0:01.67 95.2% 0+0k 0+0io 0pf+0w<br>
>> lapw2 -c (14:11:06) Segmentation fault<br>
> 0.064u 0.033s 0:00.15 60.0% 0+0k 0+0io 0pf+0w<br>
> error: command /gpfs/home_apps/apps/WIEN2K/12.1/lapw2c lapw2.def failed<br>
><br>
>> stop error<br>
> ======================================================================================================================<br>
><br>
> :log<br>
>> (init_lapw) options:<br>
> Fri Mar 15 14:05:44 CET 2013> (x_lapw) nn -f InPzb<br>
> Fri Mar 15 14:05:53 CET 2013> (x) nn<br>
> Fri Mar 15 14:06:03 CET 2013> (x) sgroup<br>
> Fri Mar 15 14:06:14 CET 2013> (x) symmetry<br>
> Fri Mar 15 14:06:33 CET 2013> (x) lstart<br>
> Fri Mar 15 14:07:24 CET 2013> (x) kgen<br>
> Fri Mar 15 14:07:34 CET 2013> (x) dstart -c<br>
>> (run_lapw) options: -NI -ec 0.0001<br>
> Fri Mar 15 14:10:53 CET 2013> (x) lapw0<br>
> Fri Mar 15 14:11:04 CET 2013> (x) lapw1 -c<br>
> Fri Mar 15 14:11:06 CET 2013> (x) lapw2 -c<br>
> ======================================================================================================================<br>
><br>
> case.struct (initialized with default parameters and 10 inequivalent<br>
> k-points)<br>
><br>
> InP<br>
> F LATTICE,NONEQUIV.ATOMS: 2216_F-43m<br>
> MODE OF CALC=RELA unit=ang<br>
> 11.23584 11.23584 11.23584 90.00000 90.00000 90.00000<br>
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
> MULT= 1 ISPLIT= 2<br>
> In NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 49.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000<br>
> MULT= 1 ISPLIT= 2<br>
> P NPT= 781 R0=0.00010000 RMT= 2.12 Z: 15.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> 24 NUMBER OF SYMMETRY OPERATIONS<br>
> 1 0 0 0.00000000<br>
> 0-1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 1<br>
> 1 0 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 0-1 0 0.00000000<br>
> 2<br>
> 0 1 0 0.00000000<br>
> -1 0 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 3<br>
> 0 0 1 0.00000000<br>
> -1 0 0 0.00000000<br>
> 0-1 0 0.00000000<br>
> 4<br>
> 0 1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> -1 0 0 0.00000000<br>
> 5<br>
> 0 0 1 0.00000000<br>
> 0-1 0 0.00000000<br>
> -1 0 0 0.00000000<br>
> 6<br>
> 0-1 0 0.00000000<br>
> 1 0 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 7<br>
> 0 0-1 0.00000000<br>
> 1 0 0 0.00000000<br>
> 0-1 0 0.00000000<br>
> 8<br>
> -1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 9<br>
> -1 0 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 0-1 0 0.00000000<br>
> 10<br>
> 0-1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 1 0 0 0.00000000<br>
> 11<br>
> 0 0-1 0.00000000<br>
> 0-1 0 0.00000000<br>
> 1 0 0 0.00000000<br>
> 12<br>
> 0 0 1 0.00000000<br>
> 0 1 0 0.00000000<br>
> 1 0 0 0.00000000<br>
> 13<br>
> 0 1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 1 0 0 0.00000000<br>
> 14<br>
> -1 0 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 0 1 0 0.00000000<br>
> 15<br>
> -1 0 0 0.00000000<br>
> 0-1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 16<br>
> 0 0 1 0.00000000<br>
> 1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 17<br>
> 0 1 0 0.00000000<br>
> 1 0 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 18<br>
> 0 0-1 0.00000000<br>
> 0 1 0 0.00000000<br>
> -1 0 0 0.00000000<br>
> 19<br>
> 0-1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> -1 0 0 0.00000000<br>
> 20<br>
> 0 0-1 0.00000000<br>
> -1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 21<br>
> 0-1 0 0.00000000<br>
> -1 0 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 22<br>
> 1 0 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 0 1 0 0.00000000<br>
> 23<br>
> 1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 24<br>
><br>
<br>
<br>
<br>
</div></div><span class="HOEnZb"><font color="#888888">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996">1-847-491-3996</a><br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought"<br>
Albert Szent-Gyorgi<br>
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</font></span></blockquote></div><br></div></div>