<div dir="ltr"><div>attached is my input file...<br><br></div>the program now runs and stops saying the following error:<br><br>/bin$ ./bands.x<<a href="http://bands.in" target="_blank">bands.in</a> <br><br> Program POST-PROC v.4.1.3 starts ...<br>
Today is 19Mar2014 at 8: 2: 8 <br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from do_bands : error # 1<br> reading inputpp namelist<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br> stopping ...<br>STOP 2<br><br><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Mar 18, 2014 at 6:54 PM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Dhavala Suri,<br>
<br>
It looks to me that your MPI is not working properly:<div><br>
<br>
# A system-required executable either could not be found or was not executable<br>
<br></div>
Also<div><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
But I couldn't open the help file:<br>
/usr/share/openmpi/help-orte-<u></u>runtime: No such file or directory. Sorry!<br>
</blockquote>
<br></div>
Are you sure that you have set the path to the MPI correctly?<br>
<br>
Is anything written into 'bands.out'?<br>
<br>
It is usually not recommended to have '.' in the path, rather running explicitly, such as './bands.x'.<br>
<br>
Greetings from Sunny Zurich,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<u></u>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<u></u>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/%7Eapsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
Institut für Chemie der Universität Zürich, CH-8057 Zürich<br>
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935<div><div><br>
<br>
<br>
On Tue, 18 Mar 2014, dhavala suri wrote:<br>
<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Dear Sir/Madam,<br>
<br>
I am trying to extract data from the output file si.bands.out to plot the<br>
band structure..<br>
i have pasted the the error that i am facing when i type the<br>
bands.x<<a href="http://bands.in" target="_blank">bands.in</a>>bands.out command.<br>
<br>
kindly help me resolve this. <br>
thanks a lot in advance..<br>
<br>
<br>
<br>
dhavala@RSPatel:~/espresso/<u></u>programs/si$ ls<br>
<a href="http://bands.in" target="_blank">bands.in</a>~ <a href="http://si.bands.in" target="_blank">si.bands.in</a> <a href="http://si.nscf.in" target="_blank">si.<u></u>nscf.in</a> si.save si.wfc<br>
bands.inp <a href="http://si.bands.in" target="_blank">si.bands.in</a>~ <a href="http://si.nscf.in" target="_blank">si.<u></u>nscf.in</a>~ <a href="http://si.scf.in" target="_blank">si.scf.in</a> Untitled Document 1~<br>
bands.out si.bands.out si.nscf.out <a href="http://si.scf.in" target="_blank">si.scf.in</a>~<br>
bands.x sidata Si.pbe-n-van.UPF~ si.scf.out<br>
pw.x sidata~ <a href="http://Si.sample.in" target="_blank">Si.sample.in</a>~ <u></u> Si.vbc.UPF<br>
<br>
dhavala@RSPatel:~/espresso/<u></u>programs/si$ bands.x < <a href="http://bands.in" target="_blank">bands.in</a> > bands.out &<br>
[1] 25858<br>
dhavala@RSPatel:~/espresso/<u></u>programs/si$ [RSPatel:25858] [[INVALID],INVALID]<br>
ORTE_ERROR_LOG: A system-required executable either could not be found or<br>
was not executable by this user in file<br>
../../../../../../orte/mca/<u></u>ess/singleton/ess_singleton_<u></u>module.c at line 357<br>
[RSPatel:25858] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required<br>
executable either could not be found or was not executable by this user in<br>
file ../../../../../../orte/mca/<u></u>ess/singleton/ess_singleton_<u></u>module.c at line<br>
230<br>
[RSPatel:25858] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required<br>
executable either could not be found or was not executable by this user in<br>
file ../../../orte/runtime/orte_<u></u>init.c at line 132<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Sorry! You were supposed to get help about:<br>
orte_init:startup:internal-<u></u>failure<br>
But I couldn't open the help file:<br>
/usr/share/openmpi/help-orte-<u></u>runtime: No such file or directory. Sorry!<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Sorry! You were supposed to get help about:<br>
mpi_init:startup:internal-<u></u>failure<br>
But I couldn't open the help file:<br>
/usr/share/openmpi/help-mpi-<u></u>runtime: No such file or directory. Sorry!<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
*** The MPI_Init() function was called before MPI_INIT was invoked.<br>
*** This is disallowed by the MPI standard.<br>
*** Your MPI job will now abort.<br>
[RSPatel:25858] Abort before MPI_INIT completed successfully; not able to<br></div></div>
guarantee that all other processes were killed![cleardot.gif]<span><font color="#888888"><br>
<br>
--<br>
With kindest regardsSincerely,<br>
Dhavala Suri<br>
<br>
<br>
</font></span></blockquote>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><font face="arial, helvetica, sans-serif" color="#351c75"><b>With kindest regards</b></font><div>
<font face="arial, helvetica, sans-serif" color="#351c75"><b>Sincerely,</b></font></div><div><font face="arial, helvetica, sans-serif" color="#351c75"><b>Dhavala Suri</b></font></div><div><br></div></div>
</div></div>