Thank you very much Prof. Blaha !!<div> I will send your comments to the people from RES.</div><div> All the best,</div><div> Luis</div><div><br></div><div><br><br><div class="gmail_quote">2013/3/15 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hard to tell what could cause the problem. Hopefully, the code changes did not introduce something odd.<br>
<br>
My suspicion is the xlf compiler, because:<br>
<br>
line 516 in SRC_lapw2/fermi.F is:<br>
<br>
14 READ(ITAP,*) NUM,E1<br>
<br>
and it is reading from a file case.energy<br>
<br>
A valid case.energy file looks like:<br>
a) Header lines for each atom in your cell like:<br>
198.98000200.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.3000<br>
0 0.30000 0.30000 0.30000 0.30000 0.00000<br>
-1.02000 0.30000999.00000999.00000 0.30000997.00000999.00000999.<u></u>00000999.0000<br>
0999.00000999.00000999.00000<br>
....<br>
b) the coordinates of a k-point and number of bands,....<br>
1.250000000000E-01 4.545454545455E-02 8.750000000000E-01 4 4423 330<br>
4.0<br>
c) number of bands (330) lines with num, E<br>
1 -1.76431887534161<br>
2 -1.76416068726848<br>
3 -1.76381815817653<br>
4 -1.76374388956472<br>
5 -1.76356590139222<br>
...<br>
Since these lines are written format free, they may also contain:<br>
4 5.506360437936372E-002<br>
<br>
Reading these lines, the program seems to crash.<br>
<br>
So either it does not read properly some header lines,....<br>
or it has problems to convert a number like 5.506360437936372E-002 with a<br>
"*"-format into a real number.<br>
<br>
Just put a print statement after line 516 into the code and compare the output with<br>
case.energy.<br>
<br>
<br>
<br>
Am 15.03.2013 17:27, schrieb Luis Ogando:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear WIEN2k community,<br>
<br>
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<br>
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,<br>
namely, InP in the zinc blend phase in 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 found the invalid digit '.' in the input file. The program will recover by assuming a zero in<br>
its place.<br>
"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<br>
its place.<br>
"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<br>
its place.<br>
"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 <a href="tel:2147483647" value="+12147483647" target="_blank">2147483647</a><br>
</div>
<tel:<a href="tel:2147483647" value="+12147483647" target="_blank">2147483647</a>>.<div><div class="h5"><br>
"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<br>
its place.<br>
"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<br>
its place.<br>
"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<br>
its place.<br>
"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<br>
its place.<br>
<br>
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.<br>
I have searched the mailing list without any help and I would really appreciate if someone could give us any hint.<br>
Below, I show some information that I believe may be relevant, but if you need any other information, please, ask.<br>
Many thanks in advance,<br>
Luis Ogando<br>
<br>
==============================<u></u>==============================<u></u>==============================<u></u>============================<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 version not yet tested)<br>
==============================<u></u>==============================<u></u>==============================<u></u>============================<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/<u></u>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>
==============================<u></u>==============================<u></u>==============================<u></u>============================<br>
Compilation options for parallel version (again, the problem occurs in the sequential version, parallel version not yet tested)<br>
RP RP_LIB(SCALAPACK+PBLAS): -L/gpfs/apps/SCALAPACK-GOTO2/<u></u>2.0.2<br>
-L/gpfs/apps/GOTO2/64 -L/gpfs/apps/FFTW/3.3/64/<u></u>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>
==============================<u></u>==============================<u></u>==============================<u></u>============================<br>
case.dayfile:<br>
Calculating InPzb in /gpfs/home_apps/home/vlc54/<u></u>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/<u></u>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></div></div>
> lapw1 -c(14:11:04) 1.489u 0.117s 0:01.67 95.2%0+0k 0+0io 0pf+0w<div class="im"><br>
> lapw2 -c (14:11:06) Segmentation fault<br></div>
0.064u 0.033s 0:00.15 60.0%0+0k 0+0io 0pf+0w<div><div class="h5"><br>
error: command /gpfs/home_apps/apps/WIEN2K/<u></u>12.1/lapw2c lapw2.def failed<br>
<br>
> stop error<br>
==============================<u></u>==============================<u></u>==============================<u></u>============================<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>
==============================<u></u>==============================<u></u>==============================<u></u>============================<br>
<br>
case.struct (initialized with default parameters and 10 inequivalent 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></div></div><div class="im">
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<br>
</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: <a href="tel:%2B43-1-5880115671" value="+4315880115671" target="_blank">+43-1-5880115671</a><br>
Fax: <a href="tel:%2B43-1-5880115698" value="+4315880115698" target="_blank">+43-1-5880115698</a><br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
------------------------------<u></u>-----------</font></span><div class="HOEnZb"><div class="h5"><br>
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</div></div></blockquote></div><br></div>