Dear WIEN2k community,<div><br></div><div> 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.</div>
<div> The initialization goes fine, but when I start the SCF cycle, I get:</div><div><br></div><div><div>STOP LAPW0 END</div><div>STOP LAPW1 END</div><div>"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.</div>
<div>"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.</div><div>"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.</div>
<div>"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>.</div>
<div>"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.</div>
<div>"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.</div><div>"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.</div>
<div>"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.</div></div><div>
<br></div><div> 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.</div><div> I have searched the mailing list without any help and I would really appreciate if someone could give us any hint.</div>
<div> Below, I show some information that I believe may be relevant, but if you need any other information, please, ask.</div><div> Many thanks in advance,</div><div> Luis Ogando</div>
<div><br></div><div>======================================================================================================================</div><div><br></div><div>Processor: IBM PowrPC 970+</div><div>Compilers: XLC 11.1 and XLF 13.1</div>
<div>MPI: MPICH-MX 1.2.7 (the problem occurs in the sequential version, parallel version not yet tested)</div><div>======================================================================================================================</div>
<div>Compilation options for sequential version:</div><div><div>O Compiler options: -qfree=f90 -O5 -qstrict -q64</div><div>-qextname=flush -qdpc</div><div> L Linker Flags: $(FOPT) -L../SRC_lib -lpthread</div>
<div>-L/gpfs/apps/GOTO2/64 -L/gpfs/apps/SCALAPACK-GOTO2/2.0.2</div><div>-L/opt/ibmcmp/xlf/13.1/lib64 -lxl -lxlf90 -lxlfmath</div><div> P Preprocessor flags '-WF,-DParallel'</div><div> R R_LIB (LAPACK+BLAS): -lgoto2</div>
</div><div>======================================================================================================================</div><div>Compilation options for parallel version (again, the problem occurs in the sequential version, parallel version not yet tested)</div>
<div><div> RP RP_LIB(SCALAPACK+PBLAS): -L/gpfs/apps/SCALAPACK-GOTO2/2.0.2</div><div>-L/gpfs/apps/GOTO2/64 -L/gpfs/apps/FFTW/3.3/64/double-xlf/lib</div><div>-L/opt/osshpc/mpich-mx/64/lib/ -lgoto2 -lscalapack -lmpich -lfftw3_mpi</div>
<div>-lfftw3</div><div> FP FPOPT(par.comp.options): -qfree=f90 -O5 -qstrict -q64</div><div>-WF,-DFFTW3 -qextname=flush</div><div> MP MPIRUN command : mpirun -np _NP_ -machinefile _HOSTS_</div><div>_EXEC_</div>
</div><div> </div><div>======================================================================================================================</div><div>case.dayfile:</div><div><div>Calculating InPzb in /gpfs/home_apps/home/vlc54/vlc54925/Wien/InP/InPzb</div>
<div>on s01c2b11 with PID 17405</div><div>using WIEN2k_12.1 (Release 22/7/2012) in /gpfs/home_apps/apps/WIEN2K/12.1</div><div><br></div><div><br></div><div> start <span style="white-space:pre-wrap"> </span>(Fri Mar 15 14:10:53 CET 2013) with lapw0 (40/99 to go)</div>
<div><br></div><div> cycle 1 <span style="white-space:pre-wrap"> </span>(Fri Mar 15 14:10:53 CET 2013) <span style="white-space:pre-wrap"> </span>(40/99 to go)</div><div><br></div><div>
> lapw0 <span style="white-space:pre-wrap"> </span>(14:10:53) 10.373u 0.274s 0:10.90 97.6%<span style="white-space:pre-wrap"> </span>0+0k 0+0io 1pf+0w</div><div>> lapw1 -c<span style="white-space:pre-wrap"> </span>(14:11:04) 1.489u 0.117s 0:01.67 95.2%<span style="white-space:pre-wrap"> </span>0+0k 0+0io 0pf+0w</div>
<div>> lapw2 -c <span style="white-space:pre-wrap"> </span>(14:11:06) Segmentation fault</div><div>0.064u 0.033s 0:00.15 60.0%<span style="white-space:pre-wrap"> </span>0+0k 0+0io 0pf+0w</div>
<div>error: command /gpfs/home_apps/apps/WIEN2K/12.1/lapw2c lapw2.def failed</div><div><br></div><div>> stop error</div></div><div>======================================================================================================================</div>
<div><br></div><div>:log</div><div><div>> (init_lapw) options: </div><div>Fri Mar 15 14:05:44 CET 2013> (x_lapw) nn -f InPzb</div><div>Fri Mar 15 14:05:53 CET 2013> (x) nn</div><div>Fri Mar 15 14:06:03 CET 2013> (x) sgroup</div>
<div>Fri Mar 15 14:06:14 CET 2013> (x) symmetry</div><div>Fri Mar 15 14:06:33 CET 2013> (x) lstart</div><div>Fri Mar 15 14:07:24 CET 2013> (x) kgen</div><div>Fri Mar 15 14:07:34 CET 2013> (x) dstart -c</div><div>
> (run_lapw) options: -NI -ec 0.0001</div><div>Fri Mar 15 14:10:53 CET 2013> (x) lapw0</div><div>Fri Mar 15 14:11:04 CET 2013> (x) lapw1 -c</div><div>Fri Mar 15 14:11:06 CET 2013> (x) lapw2 -c</div></div><div>
<div>======================================================================================================================</div></div><div><br></div><div>case.struct (initialized with default parameters and 10 inequivalent k-points)</div>
<div><br></div><div><div>InP </div><div>F LATTICE,NONEQUIV.ATOMS: 2216_F-43m </div><div>MODE OF CALC=RELA unit=ang </div>
<div> 11.23584 11.23584 11.23584 90.00000 90.00000 90.00000 </div><div>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 2</div><div>In NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 49.0 </div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000</div>
<div> MULT= 1 ISPLIT= 2</div><div>P NPT= 781 R0=0.00010000 RMT= 2.12 Z: 15.0 </div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div><div> 24 NUMBER OF SYMMETRY OPERATIONS</div><div> 1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 1</div><div> 1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div><div> 0-1 0 0.00000000</div><div> 2</div><div> 0 1 0 0.00000000</div><div>-1 0 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 3</div><div> 0 0 1 0.00000000</div><div>-1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div><div> 4</div><div> 0 1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div>-1 0 0 0.00000000</div><div> 5</div><div> 0 0 1 0.00000000</div><div> 0-1 0 0.00000000</div><div>-1 0 0 0.00000000</div>
<div> 6</div><div> 0-1 0 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 7</div><div> 0 0-1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 8</div>
<div>-1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 9</div><div>-1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 0-1 0 0.00000000</div><div> 10</div><div> 0-1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 11</div><div> 0 0-1 0.00000000</div><div> 0-1 0 0.00000000</div><div> 1 0 0 0.00000000</div><div> 12</div><div> 0 0 1 0.00000000</div><div> 0 1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div><div> 13</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 14</div><div>-1 0 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 0 1 0 0.00000000</div>
<div> 15</div><div>-1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 16</div><div> 0 0 1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 17</div>
<div> 0 1 0 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 18</div><div> 0 0-1 0.00000000</div><div> 0 1 0 0.00000000</div><div>-1 0 0 0.00000000</div><div> 19</div><div> 0-1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div><div>-1 0 0 0.00000000</div><div> 20</div><div> 0 0-1 0.00000000</div><div>-1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 21</div><div> 0-1 0 0.00000000</div><div>-1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div><div> 22</div><div> 1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 0 1 0 0.00000000</div><div> 23</div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div>
<div> 24</div></div><div><br></div>