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<font face="Arial" color="Blue" size="1">This message (and attachments) is subject to restrictions and a disclaimer. Please refer to http://www.unisa.ac.za/disclaimer for full details.<br>
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<p class="MsoNormal">Dear Wien2k users and authors<br>
<br>
We are trying to compile mpi-parallel Wien2k lapw1/2 on an infiniband system, but have not been successful up to now.<br>
<br>
We would appreciate an indication of which combinations of mpi-library, math-library and compiler are known to work on infini-band systems? Also what scaling has been achieved on such systems up to now?<br>
<br>
Currently, we are compiling using different scenarios:<br>
<br>
1. HP-MPI v2.3.1, Intel Fortran v 11.0 and MKL : In this case the code compiles without error messages, but lapw1 crashes immediately with numerous segfaults.<br>
<br>
2. Still using HP-MPI, with Intel Fortran v11.0, but with selfcompiled ScaLAPACK+BLAS in addition to the Intel MKL, this also compiles smoothly. However lapw1_mpi runtime behaviour depends on how the parallelization is done [mix of mpi+k-parallelization], with
some cases resulting in seeming smooth runs, but crashes in lapw2: dnlapw2_XX.error files containing
<span style="font-family:"Courier New"">'l2main' - QTL-B.GT.15., Ghostbands, check scf files"</span>. while other combinations of k-point vs mpi-parallelization result in hanging lapw1_mpi jobs which never complete (0% CPU usage, which later segfault).<br>
<br>
Note that 'serial' Wien2k (k-point parallelization) always works smoothly.<br>
<br>
It would be appreciated if we could obtain known working link/compile options for mpi-parallel lapwX on infiniband systems:<br>
1. Which MPI libraries were used?<br>
2. Which ScaLAPACK/BLAS, and version?<br>
3. Which Compiler and version?<br>
4. Linking options and mpirun options?<br>
<br>
Please let me know if there are any additional details which are needed.<br>
<br>
Any assistance would be appreciated.<br>
<br>
Thank you<br>
Regards<br>
Enrico Lombardi<br>
<br>
NOTES ON INPUT:<br>
In all cases the tests are based on the standard mpi-parallel benchmark, but increasing the number of k-points to match number of nodes (and first initializing the calculation in the usual way to be able to complete SCF cycles, not just lapw1).<br>
<br>
.machines files used:<br>
K-point parallelization only:<br>
1:node1<br>
1:node1<br>
...<br>
1:node2<br>
1:node2<br>
...<br>
<br>
mpi-parallelization only:<br>
1:node1:8 node2:8 node3:8 node4:8 .....<br>
<br>
mixture of mpi and k-point parallelization:<br>
1:node1:8 node2:8 node3:8 .....<br>
1:node9:8 node10:8 node11:8 ....<br>
....<o:p></o:p></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt">--<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.0pt">Dr E B Lombardi<br>
Physics Department<br>
University of South Africa<br>
P.O. Box 392<br>
UNISA 0003<br>
Pretoria<br>
South Africa<br>
<br>
Tel: 012 429 8654 / 8027<br>
Fax: 012 429 3643<br>
E-mail: <a href="mailto:lombaeb@science.unisa.ac.za">lombaeb@unisa.ac.za</a><o:p></o:p></span></p>
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