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<h1 style="font-family: "Times New Roman";"><span style="font-weight: normal; font-size: 12pt;">Thanks Axel and Paolo,</span></h1>
<div><span style="font-weight: normal; font-size: 12pt;">Given as Paolo has demonstrated the problem is not within the code, how might I go about fixing this?</span></div>
<div><span style="font-weight: normal; font-size: 12pt;"><br>
</span></div>
<div><span style="font-weight: normal; font-size: 12pt;">I wasn't sure whether I should post this on a new thread, but this may be connected;</span></div>
<div><span style="font-weight: normal; font-size: 12pt;">If I run an nscf calculation after a successful scf calculation, in most cases the program crashes with error</span></div>
<div><span style="font-weight: normal; font-size: 12pt;"><br>
</span></div>
<div><span style="font-weight: normal; font-size: 12pt;">
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine cdiaghg (13):</div>
<div> eigenvectors failed to converge</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div>I don't know why, but in some cases the nscf calculation for the same files has been successful. On my home machine there has never been an issue with the same input files, but on this cluster I experience these issues. The input files have the flag 'wf_collect
= .true.'. The failure has even existed with both calculations running in serial.</div>
<div><br>
</div>
<div>Then, attempting to use pw2wannier90 on this cluster has never been successful. Here I get the error;</div>
<div>
<div>pw2wannier90.x < cobalt_up.pw2wan > pw2wan_up.</div>
<div>forrtl: severe (24): end-of-file during read, unit 99, file /STEM/scratch.san/ad5955/Co/./co.save/wfcup1.dat</div>
<div>Image PC Routine Line Source </div>
<div>pw2wannier90.x 0000000000B51EF9 Unknown Unknown Unknown</div>
<div>pw2wannier90.x 0000000000B7DD74 Unknown Unknown Unknown</div>
<div>pw2wannier90.x 00000000007F40A6 io_base_mp_read_w 357 io_base.f90</div>
<div>pw2wannier90.x 00000000006158DC pw_restart_new_mp 2068 pw_restart_new.f90</div>
<div>pw2wannier90.x 0000000000468AB4 read_file_ 70 read_file_new.f90</div>
<div>pw2wannier90.x 0000000000406984 MAIN__ 215 pw2wannier90.f90</div>
<div>pw2wannier90.x 000000000040669E Unknown Unknown Unknown</div>
<div>libc.so.6 00007F40326F8B35 Unknown Unknown Unknown</div>
<div>pw2wannier90.x 00000000004065A9 Unknown Unknown Unknown</div>
<div><br>
</div>
Please advise,</div>
<div><br>
</div>
<div>Many thanks,</div>
<div><br>
</div>
<div>Alex</div>
<br>
</span></div>
<hr style="font-family: "Times New Roman";">
<pre style="white-space: pre-wrap;"><span style="font-size: 10pt;"><b style="font-size: 16px; font-family: "Times New Roman";"><span style="font-size: 10pt;">Paolo Giannozzi</span></b><span style="font-family: "Times New Roman"; font-size: 10pt;"> </span><a href="mailto:users%40lists.quantum-espresso.org?Subject=Re:%20Re%3A%20%5BQE-users%5D%20MPI%20error%20in%20pw.x&In-Reply-To=%3CCAPMgbCugz8XMW_NJsBVfcPMdUcor-4uUHFUid7q-B8mKMo0_Fw%40mail.gmail.com%3E" title="[QE-users] MPI error in pw.x" id="LPlnk12983" class="OWAAutoLink" previewremoved="true" style="font-size: 16px; font-family: "Times New Roman";"><span style="font-size: 10pt;">p.giannozzi at gmail.com </span></a><br style="font-size: 16px; font-family: "Times New Roman";"><i style="font-size: 16px; font-family: "Times New Roman";"><span style="font-size: 10pt;">Mon Dec 10 16:06:16 CET 2018</span></i><span style="font-size: 16px; font-family: "Times New Roman";"></span><div><br></div></span></pre>
<pre style="white-space: pre-wrap;"><span style="font-size: 10pt;">HI Axel, such a bug was present some time ago but it has been fixed since
(I think).
I cannot reproduce the problem with an old Intel compiler and OpenMPI.
Psolo
On Mon, Dec 10, 2018 at 1:16 PM Axel Kohlmeyer <</span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="LPlnk798138" class="OWAAutoLink" previewremoved="true"><span style="font-size: 10pt;">akohlmey at gmail.com</span></a><span style="font-size: 10pt;">> wrote:
></span><i><span style="font-size: 10pt;"> a careful look at the error message reveals, that you are running out
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> of space for MPI communicators for which a fixed maximum number (16k)
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> seems to be allowed.
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> this hints at a problem somewhere that communicators are generated
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> with MPI_Comm_split() and not properly cleared afterwards.
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;">
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> axel.
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;">
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;">
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> On Mon, Dec 10, 2018 at 6:53 AM Alex.Durie <</span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="LPlnk24196" class="OWAAutoLink" previewremoved="true"><span style="font-size: 10pt;">alex.durie at open.ac.uk</span></a><span style="font-size: 10pt;">> wrote:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > The problem seems to crop up when a minimum of 8 processors are used. As
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> a quick and easily accessible test, I tried it on example08 of the
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Wannier90 examples with the following command;
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > mpirun -np 8 pw.x -i iron.scf > scf.out
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > and the same problem occurred. I am using PWSCF v.6.3 using the Intel
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> parallel studio 2016 suite. PW was built using all intel compilers, intel
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> MPI and mkl.
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > Many thanks,
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > Alex
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > Date: Sun, 9 Dec 2018 21:26:31 +0100
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > From: Paolo Giannozzi <</span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="LPlnk504352" class="OWAAutoLink" previewremoved="true"><span style="font-size: 10pt;">p.giannozzi at gmail.com</span></a><span style="font-size: 10pt;">>
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > To: Quantum Espresso users Forum <</span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="LPlnk312201" class="OWAAutoLink" previewremoved="true"><span style="font-size: 10pt;">users at lists.quantum-espresso.org</span></a><span style="font-size: 10pt;">>
</span></i><div id="LPBorder_GT_15444605267870.5990645959277794" style="margin-bottom: 20px; overflow: auto; width: 100%; text-indent: 0px;"><table id="LPContainer_15444605267830.24258536641056327" role="presentation" cellspacing="0" style="width: 90%; background-color: rgb(255, 255, 255); position: relative; overflow: auto; padding-top: 20px; padding-bottom: 20px; margin-top: 20px; border-top: 1px dotted rgb(200, 200, 200); border-bottom: 1px dotted rgb(200, 200, 200);"><tbody><tr valign="top" style="border-spacing: 0px;"><td id="TextCell_15444605267850.5545736689954366" colspan="2" style="vertical-align: top; position: relative; padding: 0px; display: table-cell;"><div id="LPRemovePreviewContainer_15444605267850.058376638719021656"></div><div id="LPTitle_15444605267850.7649871412999989" style="top: 0px; color: rgb(0, 120, 215); font-weight: 400; font-size: 21px; font-family: wf_segoe-ui_light, "Segoe UI Light", "Segoe WP Light", "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; line-height: 21px;"><a id="LPUrlAnchor_15444605267860.7347026398400212" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank" style="text-decoration: none;">users
Info Page - lists.quantum-espresso.org</a></div><div id="LPMetadata_15444605267860.4576094201303371" style="margin: 10px 0px 16px; color: rgb(102, 102, 102); font-weight: 400; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 14px;">lists.quantum-espresso.org</div><div id="LPDescription_15444605267860.889162083419877" style="display: block; color: rgb(102, 102, 102); font-weight: 400; font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif; font-size: 14px; line-height: 20px; max-height: 100px; overflow: hidden;">This
is the mailing list for discussions about the Quantum ESPRESSO distribution. Only registered users can post. To see the collection of prior postings to the list, visit the users Archives.. Using users</div></td></tr></tbody></table></div><br><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > Subject: Re: [QE-users] MPI error in pw.x
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > Message-ID:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > <
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> </span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="LPlnk107967" class="OWAAutoLink" previewremoved="true"><span style="font-size: 10pt;">CAPMgbCs0VU+GJZJ_TY3cfX+8pGoRVsuF5LvW0k7+fyB+sBZ2Hg at mail.gmail.com</span></a><span style="font-size: 10pt;">>
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > Content-Type: text/plain; charset="utf-8"
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > If it is not a problem of your compiler or mpi libraries, it can only be
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > the usual problem of irreproducibility of results on different
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> processors.
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > In order to figure out this, one needs as a strict minimum some
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> information
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > on which exact version exhibits the problem, under which exact
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > circumstances (e.g. mpirun -np ... ) and an input that can be run in a
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > reasonable amount of time on a reasonably small machine.
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > Paolo
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > -
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > On Sat, Dec 8, 2018 at 9:55 PM Alex.Durie <</span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="LPlnk680262" class="OWAAutoLink" previewremoved="true"><span style="font-size: 10pt;">alex.durie at open.ac.uk</span></a><span style="font-size: 10pt;">> wrote:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Dear experts,
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > I have been running pw.x with multiple processes quite successfully,
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > however when the number of processes is high enough, such that the
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> space
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > group has more than 7 processes, where the subspace diagonalization no
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > longer uses a serial algorithm, the program crashes abruptly at about
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> the
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > 10th iteration with the following errors;
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Fatal error in PMPI_Cart_sub: Other MPI error, error stack:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > PMPI_Cart_sub(242)...................: MPI_Cart_sub(comm=0xc400fcf3,
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > remain_dims=0x7ffe0b27a6e8, comm_new=0x7ffe0b27a640) failed
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > PMPI_Cart_sub(178)...................:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > MPIR_Comm_split_impl(270)............:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > MPIR_Get_contextid_sparse_group(1330): Too many communicators (0/16384
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > free on this process; ignore_id=0)
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Fatal error in PMPI_Cart_sub: Other MPI error, error stack:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > PMPI_Cart_sub(242)...................: MPI_Cart_sub(comm=0xc400fcf3,
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > remain_dims=0x7ffefaee7ce8, comm_new=0x7ffefaee7c40) failed
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > PMPI_Cart_sub(178)...................:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > MPIR_Comm_split_impl(270)............:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > MPIR_Get_contextid_sparse_group(1330): Too many communicators (0/16384
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > free on this process; ignore_id=0)
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Fatal error in PMPI_Cart_sub: Other MPI error, error stack:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > PMPI_Cart_sub(242)...................: MPI_Cart_sub(comm=0xc400fcf3,
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > remain_dims=0x7fffc482d168, comm_new=0x7fffc482d0c0) failed
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > PMPI_Cart_sub(178)...................:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > MPIR_Comm_split_impl(270)............:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > MPIR_Get_contextid_sparse_group(1330): Too many communicators (0/16384
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > free on this process; ignore_id=0)
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Fatal error in PMPI_Cart_sub: Other MPI error, error stack:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > PMPI_Cart_sub(242)...................: MPI_Cart_sub(comm=0xc400fcf3,
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > remain_dims=0x7ffe23a022e8, comm_new=0x7ffe23a02240) failed
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > PMPI_Cart_sub(178)...................:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > MPIR_Comm_split_impl(270)............:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > MPIR_Get_contextid_sparse_group(1330): Too many communicators (0/16384
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > free on this process; ignore_id=0)
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > forrtl: error (69): process interrupted (SIGINT)
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Image PC Routine Line
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Source
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000EAAC45 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000EA8867 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000E3DC64 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000E3DA76 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000DC41B6 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000DCBB2E Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libpthread.so.0 00002BA339B746D0 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002BA3390A345F Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002BA3391AEE39 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002BA3391AEB32 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002BA3390882F9 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002BA339087D5D Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002BA339087BDC Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002BA339087B0C Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002BA339089932 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpifort.so.12 00002BA338C41B1C Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000BCEE47 bcast_real_ 37
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > mp_base.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000BAF7E4 mp_mp_mp_bcast_rv 395
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> mp.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000B6E881 pcdiaghg_ 363
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > cdiaghg.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000AF7304 protate_wfc_k_ 256
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > rotate_wfc_k.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000681E82 rotate_wfc_ 64
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > rotate_wfc.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000064F519 diag_bands_ 423
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > c_bands.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000064CAD4 c_bands_ 99
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > c_bands.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000040C014 electrons_scf_ 552
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > electrons.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000408DBD electrons_ 146
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > electrons.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000057582B run_pwscf_ 132
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > run_pwscf.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000406AC5 MAIN__ 77
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pwscf.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000040695E Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libc.so.6 00002BA33A0A5445 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000406869 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > forrtl: error (69): process interrupted (SIGINT)
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Image PC Routine Line
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Source
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000EAAC45 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000EA8867 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000E3DC64 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000E3DA76 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000DC41B6 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000DCBB2E Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libpthread.so.0 00002B8E527936D0 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002B8E51CC276E Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002B8E51DCDE39 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002B8E51DCDB32 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002B8E51CA72F9 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002B8E51CA6D5D Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002B8E51CA6BDC Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002B8E51CA6B0C Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002B8E51CA8932 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpifort.so.12 00002B8E51860B1C Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000BCEE47 bcast_real_ 37
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > mp_base.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000BAF7E4 mp_mp_mp_bcast_rv 395
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> mp.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000B6E881 pcdiaghg_ 363
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > cdiaghg.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000AF7304 protate_wfc_k_ 256
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > rotate_wfc_k.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000681E82 rotate_wfc_ 64
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > rotate_wfc.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000064F519 diag_bands_ 423
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > c_bands.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000064CAD4 c_bands_ 99
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > c_bands.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000040C014 electrons_scf_ 552
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > electrons.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000408DBD electrons_ 146
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > electrons.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000057582B run_pwscf_ 132
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > run_pwscf.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000406AC5 MAIN__ 77
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pwscf.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000040695E Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libc.so.6 00002B8E52CC4445 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000406869 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > forrtl: error (69): process interrupted (SIGINT)
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Image PC Routine Line
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Source
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000EAAC45 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000EA8867 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000E3DC64 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000E3DA76 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000DC41B6 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000DCBB2E Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libpthread.so.0 00002ABAB008D6D0 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ABAAF5BC45C Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ABAAF6C7E39 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ABAAF6C7B32 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ABAAF5A12F9 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ABAAF5A0D5D Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ABAAF5A0BDC Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ABAAF5A0B0C Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ABAAF5A2932 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpifort.so.12 00002ABAAF15AB1C Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000BCEE47 bcast_real_ 37
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > mp_base.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000BAF7E4 mp_mp_mp_bcast_rv 395
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> mp.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000B6E881 pcdiaghg_ 363
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > cdiaghg.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000AF7304 protate_wfc_k_ 256
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > rotate_wfc_k.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000681E82 rotate_wfc_ 64
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > rotate_wfc.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000064F519 diag_bands_ 423
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > c_bands.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000064CAD4 c_bands_ 99
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > c_bands.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000040C014 electrons_scf_ 552
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > electrons.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000408DBD electrons_ 146
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > electrons.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000057582B run_pwscf_ 132
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > run_pwscf.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000406AC5 MAIN__ 77
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pwscf.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000040695E Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libc.so.6 00002ABAB05BE445 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000406869 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > forrtl: error (69): process interrupted (SIGINT)
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Image PC Routine Line
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Source
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000EAAC45 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000EA8867 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000E3DC64 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000E3DA76 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000DC41B6 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000DCBB2E Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libpthread.so.0 00002ACB4BF866D0 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ACB4B4B5775 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ACB4B5C0E39 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ACB4B5C0B32 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ACB4B49A2F9 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ACB4B499D5D Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ACB4B499BDC Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ACB4B499B0C Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpi.so.12 00002ACB4B49B932 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libmpifort.so.12 00002ACB4B053B1C Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000BCEE47 bcast_real_ 37
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > mp_base.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000BAF7E4 mp_mp_mp_bcast_rv 395
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> mp.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000B6E881 pcdiaghg_ 363
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > cdiaghg.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000AF7304 protate_wfc_k_ 256
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > rotate_wfc_k.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000681E82 rotate_wfc_ 64
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > rotate_wfc.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000064F519 diag_bands_ 423
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > c_bands.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000064CAD4 c_bands_ 99
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > c_bands.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000040C014 electrons_scf_ 552
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > electrons.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000408DBD electrons_ 146
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > electrons.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000057582B run_pwscf_ 132
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > run_pwscf.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000406AC5 MAIN__ 77
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pwscf.f90
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 000000000040695E Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > libc.so.6 00002ACB4C4B7445 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > pw.x 0000000000406869 Unknown Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Unknown
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Sample output below
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Parallel version (MPI), running on 16 processors
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > MPI processes distributed on 1 nodes R & G space division:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > proc/nbgrp/npool/nimage = 16
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Reading cobalt.scf Message from routine
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > read_cards : DEPRECATED: no units specified in
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > ATOMIC_POSITIONS card Message
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > from routine read_cards :
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > ATOMIC_POSITIONS: units set to alat
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Current dimensions of program PWSCF are:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Max number of different atomic species (ntypx) = 10
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Max number of k-points (npk) = 40000
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Max angular momentum in pseudopotentials (lmaxx) = 3
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Presently no symmetry can be used with electric field
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > file Co.pz-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 3D renormalized
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Subspace diagonalization in iterative solution of the eigenvalue
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> problem:
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > one sub-group per band group will be used
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > scalapack distributed-memory algorithm (size of sub-group: 2* 2
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> procs)
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Parallelization info
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > --------------------
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > sticks: dense smooth PW G-vecs: dense smooth PW
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Min 13 13 4 2449 2449 462
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Max 14 14 5 2516 2516 527
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Sum 221 221 69 39945 39945 7777
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Many thanks,
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Alex Durie
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > PhD student
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > Open University
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > United Kingdom
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > _______________________________________________
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > users mailing list
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > > </span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="LPlnk932164" class="OWAAutoLink" previewremoved="true"><span style="font-size: 10pt;">users at lists.quantum-espresso.org</span></a><span style="font-size: 10pt;">
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is the mailing list for discussions about the Quantum ESPRESSO distribution. Only registered users can post. To see the collection of prior postings to the list, visit the users Archives.. Using users</div></td></tr></tbody></table></div><br><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > --
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > Phone +39-0432-558216, fax +39-0432-558222
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > -------------- next part --------------
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > An HTML attachment was scrubbed...
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > URL: <
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> </span><a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20181209/d619524d/attachment-0001.html" id="LPlnk984782" class="OWAAutoLink" previewremoved="true"><span style="font-size: 10pt;">http://lists.quantum-espresso.org/pipermail/users/attachments/20181209/d619524d/attachment-0001.html</span></a><span style="font-size: 10pt;">
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> >
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > _______________________________________________
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > users mailing list
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> > </span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="LPlnk104053" class="OWAAutoLink" previewremoved="true"><span style="font-size: 10pt;">users at lists.quantum-espresso.org</span></a><span style="font-size: 10pt;">
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is the mailing list for discussions about the Quantum ESPRESSO distribution. Only registered users can post. To see the collection of prior postings to the list, visit the users Archives.. Using users</div></td></tr></tbody></table></div><br><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;">
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;">
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;">
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> --
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> Dr. Axel Kohlmeyer </span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="LPlnk636774" class="OWAAutoLink" previewremoved="true"><span style="font-size: 10pt;">akohlmey at gmail.com</span></a><span style="font-size: 10pt;"> </span><a href="http://goo.gl/1wk0" id="LPlnk250298" class="OWAAutoLink" previewremoved="true"><span style="font-size: 10pt;">http://goo.gl/1wk0</span></a><span style="font-size: 10pt;">
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> College of Science & Technology, Temple University, Philadelphia PA, USA
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> International Centre for Theoretical Physics, Trieste. Italy.
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> _______________________________________________
</span></i><span style="font-size: 10pt;">></span><i><span style="font-size: 10pt;"> users mailing list
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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