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<p>Dear WIEN2k user:</p>
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<p>I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3 with MKL. </p>
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<p>After generating a 2x2x1 supercell with 30 atoms, I tried to do the scf calculation. However, I got some errors. I'v attached it at the end of this email. My wien2k was installed correctly. It works well for other calculations. It also worked if I run non-parallel
calculation for supercell. I'v searched the mail-list, but can't find any solutions. Could you give me a hint on how to solve the problem? Thank you very much.</p>
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<p>Sincerely </p>
<p>Wangwei Lan</p>
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<p><span style="font-size:12pt"><br>
</span></p>
<p><span style="font-size:12pt">On lapw0.error shows:</span><br>
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<p> </p>
<p><span style="font-size:12pt">'Unknown' - SIGSEGV</span><br>
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<p>On super.dayfile shows:</p>
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<p>Child id 0 SIGSEGV</p>
<p> Child id 8 SIGSEGV</p>
<p> Child id 18 SIGSEGV</p>
<p> Child id 23 SIGSEGV</p>
<p> Child id 17 SIGSEGV</p>
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<p>On Screen shows:</p>
<p>w2k_dispatch_signal(): received: Segmentation fault</p>
<p>w2k_dispatch_signal(): received: Segmentation fault</p>
<p>w2k_dispatch_signal(): received: Segmentation fault</p>
<p>w2k_dispatch_signal(): received: Segmentation fault</p>
<p>w2k_dispatch_signal(): received: Segmentation fault</p>
<p>w2k_dispatch_signal(): received: Segmentation fault</p>
<p>w2k_dispatch_signal(): received: Segmentation fault</p>
<p>--------------------------------------------------------------------------</p>
<p>MPI_ABORT was invoked on rank 18 in communicator MPI_COMM_WORLD </p>
<p>with errorcode 451782144.</p>
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<p>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.</p>
<p>You may or may not see output from other processes, depending on</p>
<p>exactly when Open MPI kills them.</p>
<p>--------------------------------------------------------------------------</p>
<p>--------------------------------------------------------------------------</p>
<p>mpirun has exited due to process rank 18 with PID 26388 on</p>
<p>node corfu.magnet.fsu.edu exiting without calling "finalize". This may</p>
<p>have caused other processes in the application to be</p>
<p>terminated by signals sent by mpirun (as reported here).</p>
<p>--------------------------------------------------------------------------</p>
<p>[corfu.magnet.fsu.edu:26369] 23 more processes have sent help message help-mpi-api.txt / mpi-abort</p>
<p>[corfu.magnet.fsu.edu:26369] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages</p>
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<p>> stop error</p>
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