<div dir="ltr"><div>If it is not a problem of your compiler or mpi libraries, it can only be the usual problem of irreproducibility of results on different processors. In order to figure out this, one needs as a strict minimum some information on which exact version exhibits the problem, under which exact circumstances (e.g. mpirun -np ... ) and an input that can be run in a reasonable amount of time on a reasonably small machine.</div><div><br></div><div>Paolo<br></div><div>-<br></div></div><br><div class="gmail_quote"><div dir="ltr">On Sat, Dec 8, 2018 at 9:55 PM Alex.Durie <<a href="mailto:alex.durie@open.ac.uk">alex.durie@open.ac.uk</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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Dear experts,<br>
<br>
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I have been running pw.x with multiple processes quite successfully, however when the number of processes is high enough, such that the space group has more than 7 processes, where the subspace diagonalization no longer uses a serial algorithm, the program
crashes abruptly at about the 10th iteration with the following errors;<br>
<br>
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Fatal error in PMPI_Cart_sub: Other MPI error, error stack:<br>
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PMPI_Cart_sub(242)...................: MPI_Cart_sub(comm=0xc400fcf3, remain_dims=0x7ffe0b27a6e8, comm_new=0x7ffe0b27a640) failed<br>
</div>
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PMPI_Cart_sub(178)...................: <br>
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MPIR_Comm_split_impl(270)............: <br>
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MPIR_Get_contextid_sparse_group(1330): Too many communicators (0/16384 free on this process; ignore_id=0)<br>
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Fatal error in PMPI_Cart_sub: Other MPI error, error stack:<br>
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PMPI_Cart_sub(242)...................: MPI_Cart_sub(comm=0xc400fcf3, remain_dims=0x7ffefaee7ce8, comm_new=0x7ffefaee7c40) failed<br>
</div>
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PMPI_Cart_sub(178)...................: <br>
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MPIR_Comm_split_impl(270)............: <br>
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MPIR_Get_contextid_sparse_group(1330): Too many communicators (0/16384 free on this process; ignore_id=0)<br>
</div>
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Fatal error in PMPI_Cart_sub: Other MPI error, error stack:<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
PMPI_Cart_sub(242)...................: MPI_Cart_sub(comm=0xc400fcf3, remain_dims=0x7fffc482d168, comm_new=0x7fffc482d0c0) failed<br>
</div>
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PMPI_Cart_sub(178)...................: <br>
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MPIR_Comm_split_impl(270)............: <br>
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MPIR_Get_contextid_sparse_group(1330): Too many communicators (0/16384 free on this process; ignore_id=0)<br>
</div>
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Fatal error in PMPI_Cart_sub: Other MPI error, error stack:<br>
</div>
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PMPI_Cart_sub(242)...................: MPI_Cart_sub(comm=0xc400fcf3, remain_dims=0x7ffe23a022e8, comm_new=0x7ffe23a02240) failed<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
PMPI_Cart_sub(178)...................: <br>
</div>
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MPIR_Comm_split_impl(270)............: <br>
</div>
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MPIR_Get_contextid_sparse_group(1330): Too many communicators (0/16384 free on this process; ignore_id=0)<br>
</div>
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forrtl: error (69): process interrupted (SIGINT)<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Image PC Routine Line Source
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000EAAC45 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000EA8867 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000E3DC64 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000E3DA76 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000DC41B6 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000DCBB2E Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libpthread.so" target="_blank">libpthread.so</a>.0 00002BA339B746D0 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002BA3390A345F Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002BA3391AEE39 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002BA3391AEB32 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002BA3390882F9 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002BA339087D5D Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002BA339087BDC Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002BA339087B0C Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002BA339089932 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpifort.so" target="_blank">libmpifort.so</a>.12 00002BA338C41B1C Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000BCEE47 bcast_real_ 37 mp_base.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000BAF7E4 mp_mp_mp_bcast_rv 395 mp.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000B6E881 pcdiaghg_ 363 cdiaghg.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000AF7304 protate_wfc_k_ 256 rotate_wfc_k.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000681E82 rotate_wfc_ 64 rotate_wfc.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000064F519 diag_bands_ 423 c_bands.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000064CAD4 c_bands_ 99 c_bands.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000040C014 electrons_scf_ 552 electrons.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000408DBD electrons_ 146 electrons.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000057582B run_pwscf_ 132 run_pwscf.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000406AC5 MAIN__ 77 pwscf.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000040695E Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libc.so" target="_blank">libc.so</a>.6 00002BA33A0A5445 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000406869 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
forrtl: error (69): process interrupted (SIGINT)<br>
</div>
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Image PC Routine Line Source
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000EAAC45 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000EA8867 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000E3DC64 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000E3DA76 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000DC41B6 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000DCBB2E Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libpthread.so" target="_blank">libpthread.so</a>.0 00002B8E527936D0 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002B8E51CC276E Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002B8E51DCDE39 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002B8E51DCDB32 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002B8E51CA72F9 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002B8E51CA6D5D Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002B8E51CA6BDC Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002B8E51CA6B0C Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002B8E51CA8932 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpifort.so" target="_blank">libmpifort.so</a>.12 00002B8E51860B1C Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000BCEE47 bcast_real_ 37 mp_base.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000BAF7E4 mp_mp_mp_bcast_rv 395 mp.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000B6E881 pcdiaghg_ 363 cdiaghg.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000AF7304 protate_wfc_k_ 256 rotate_wfc_k.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000681E82 rotate_wfc_ 64 rotate_wfc.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000064F519 diag_bands_ 423 c_bands.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000064CAD4 c_bands_ 99 c_bands.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000040C014 electrons_scf_ 552 electrons.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000408DBD electrons_ 146 electrons.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000057582B run_pwscf_ 132 run_pwscf.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000406AC5 MAIN__ 77 pwscf.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000040695E Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libc.so" target="_blank">libc.so</a>.6 00002B8E52CC4445 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000406869 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
forrtl: error (69): process interrupted (SIGINT)<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Image PC Routine Line Source
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000EAAC45 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000EA8867 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000E3DC64 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000E3DA76 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000DC41B6 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000DCBB2E Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libpthread.so" target="_blank">libpthread.so</a>.0 00002ABAB008D6D0 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ABAAF5BC45C Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ABAAF6C7E39 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ABAAF6C7B32 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ABAAF5A12F9 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ABAAF5A0D5D Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ABAAF5A0BDC Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ABAAF5A0B0C Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ABAAF5A2932 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpifort.so" target="_blank">libmpifort.so</a>.12 00002ABAAF15AB1C Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000BCEE47 bcast_real_ 37 mp_base.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000BAF7E4 mp_mp_mp_bcast_rv 395 mp.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000B6E881 pcdiaghg_ 363 cdiaghg.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000AF7304 protate_wfc_k_ 256 rotate_wfc_k.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000681E82 rotate_wfc_ 64 rotate_wfc.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000064F519 diag_bands_ 423 c_bands.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000064CAD4 c_bands_ 99 c_bands.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000040C014 electrons_scf_ 552 electrons.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000408DBD electrons_ 146 electrons.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000057582B run_pwscf_ 132 run_pwscf.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000406AC5 MAIN__ 77 pwscf.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000040695E Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libc.so" target="_blank">libc.so</a>.6 00002ABAB05BE445 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000406869 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
forrtl: error (69): process interrupted (SIGINT)<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Image PC Routine Line Source
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000EAAC45 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000EA8867 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000E3DC64 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000E3DA76 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000DC41B6 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000DCBB2E Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libpthread.so" target="_blank">libpthread.so</a>.0 00002ACB4BF866D0 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ACB4B4B5775 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ACB4B5C0E39 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ACB4B5C0B32 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ACB4B49A2F9 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ACB4B499D5D Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ACB4B499BDC Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ACB4B499B0C Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpi.so" target="_blank">libmpi.so</a>.12 00002ACB4B49B932 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libmpifort.so" target="_blank">libmpifort.so</a>.12 00002ACB4B053B1C Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000BCEE47 bcast_real_ 37 mp_base.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000BAF7E4 mp_mp_mp_bcast_rv 395 mp.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000B6E881 pcdiaghg_ 363 cdiaghg.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000AF7304 protate_wfc_k_ 256 rotate_wfc_k.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000681E82 rotate_wfc_ 64 rotate_wfc.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000064F519 diag_bands_ 423 c_bands.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000064CAD4 c_bands_ 99 c_bands.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000040C014 electrons_scf_ 552 electrons.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000408DBD electrons_ 146 electrons.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000057582B run_pwscf_ 132 run_pwscf.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000406AC5 MAIN__ 77 pwscf.f90<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 000000000040695E Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
<a href="http://libc.so" target="_blank">libc.so</a>.6 00002ACB4C4B7445 Unknown Unknown Unknown<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
pw.x 0000000000406869 Unknown Unknown Unknown<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Sample output below<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Parallel version (MPI), running on 16 processors<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 16<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Reading <a href="http://cobalt.scf" target="_blank">cobalt.scf</a> Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards
:<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
ATOMIC_POSITIONS: units set to alat <br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Current dimensions of program PWSCF are:<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Max number of different atomic species (ntypx) = 10<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Max number of k-points (npk) = 40000<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Max angular momentum in pseudopotentials (lmaxx) = 3<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Presently no symmetry can be used with electric field<br>
<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
file <a href="http://Co.pz" target="_blank">Co.pz</a>-n-kjpaw_<a href="http://psl.1.0.0.UPF" target="_blank">psl.1.0.0.UPF</a>: wavefunction(s) 4S 3D renormalized<br>
<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Subspace diagonalization in iterative solution of the eigenvalue problem:<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
one sub-group per band group will be used<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)<br>
<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Parallelization info<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
--------------------<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
sticks: dense smooth PW G-vecs: dense smooth PW<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Min 13 13 4 2449 2449 462<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Max 14 14 5 2516 2516 527<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Sum 221 221 69 39945 39945 7777<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Many thanks,<br>
<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Alex Durie<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
PhD student<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
Open University<br>
</div>
<div dir="auto" style="direction:ltr;margin:0px;padding:0px;font-family:sans-serif;font-size:11pt;color:black">
United Kingdom</div>
</div>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>