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<p>Dear WIEN2k Users!</p>
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<p>Thanks to Luigi Maduro, who sent a bug report to the mailing list [1], we uncovered a bug in MPI-parallel version of lapw1 that happens ONLY if you have compiled the program without ELPA. Both the sequential code and the parallel code WITH ELPA are unaffected
by this bug.</p>
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<p>If you do not have ELPA linked and run lapw MPI-parallel, the ELPA keyword in the case.in1(c) file will be read in erroneously. That will lead to a crash of lapw1(c)_mpi.</p>
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<p>We strongly suggest that you install the latest ELPA (<a href="https://elpa.mpcdf.mpg.de/">https://elpa.mpcdf.mpg.de/</a>) and recompile, since you can expect a speedup of 200-300 % compared to ScaLAPACK.</p>
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<p>If you cannot do so, there are two possible ways around that bug:</p>
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<p>1) Either use the enclosed modules.F file: Copy it to your $WIENROOT/SRC_lapw1 directory, recompile the MPI versions (by typing
<em>make rp</em> and <em>make cp</em> ) and copy the newly compiled executables (lapw1_mpi and lapw1c_mpi) to the $WIENROOT directory. This will fix the bug.<br>
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<p>2) Replace the ELPA keyword in the case.in1(c) file with SCALA - however, that will only fix the current calculation, i.e. you have to do so for all the cases where you want to use MPI-parallel lapw1.<br>
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<p>Best regards,</p>
<p>Thomas Ruh<br>
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<p>[1] <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18772.html">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18772.html</a><br>
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