<div dir="ltr"><div>You did not get any error "that was visible to you". In parallel execution, the worst errors are those you do not see. There can be many reasons why a parallel code hangs. First of all, try a newer version of QE<br><br></div>Paolo<br><div><br><div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Nov 6, 2015 at 3:37 PM, nirav msc <span dir="ltr"><<a href="mailto:nirav_physics85@yahoo.com" target="_blank">nirav_physics85@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="color:#000;background-color:#fff;font-family:verdana,helvetica,sans-serif;font-size:16px"><div dir="ltr"><span>Dear QE users and Developers,</span></div><div dir="ltr"><br><span></span></div><div dir="ltr"><span>I
am finding the problem during the vc-relax calculation of my material.
vc-relax calculation is going to hang after generating total energy for
few number of iterations and then after no further progress is observed
in output file of the calculation; while the output of "top" command
shows the running of all the 4 processors (means no termination of the
given job). <br></span></div><div dir="ltr"><span><br></span></div><div dir="ltr"><span>I did not get any error during the given job. </span><span>I am using 5.0.2 version of espresso and I am running my calculation by using below command</span></div><div dir="ltr"><br><span></span></div><div dir="ltr"><span>mpirun -np 4 pw.x -in <a href="http://FeNi.vcr.in" target="_blank">FeNi.vcr.in</a>> FeNi.vcr.out</span></div><div dir="ltr"><br><span></span></div><div dir="ltr"><span>Anyone kindly suggest the solution or suggestions for the same? Your help will be highly appreciated.<br></span></div><div dir="ltr"><br><span></span></div><div dir="ltr"><span>For your reference input file is given below.<br></span></div><div dir="ltr"><br><span></span></div><span>&control<br> calculation = 'vc-relax'<br></span><div dir="ltr"><span> restart_mode = 'from_scratch' ,</span></div><div dir="ltr"><span> </span><span>prefix='FeNi',<br> outdir='/tmp/' ,<br> pseudo_dir = '/usr/share/espresso/pseudo/',<br> disk_io = 'default' ,<br> verbosity = 'default' ,<br> nstep=300<br> etot_conv_thr=1.0E-5<br> forc_conv_thr=1.0D-4<br> iprint = 10<br> tstress = .true. ,<br> tprnfor = .true. ,<br> max_seconds=120000<br> dt=20<br> /<br> &system<br> ibrav=0, nat=2, ntyp= 2,<br> ecutwfc= 50, ecutrho=500<br> occupations='smearing', smearing='m-v', degauss=0.01,<br> nspin =2<br> starting_magnetization(1)=0.1, starting_magnetization(2)=0.1<br> lda_plus_u=.false.<br> /<br> &electrons</span><br><span> diagonalization='david'<br> mixing_mode = 'plain'<br> mixing_beta = 0.1<br> conv_thr = 1.0d-5<br> electron_maxstep=200<br> /<br>&ions<br>/<br>&cell<br>cell_dynamics='damp-w'<br>press=0<br>wmass=0.0070<br>/<br>CELL_PARAMETERS Hexagonal<br>13.000 0.0000 0.0000<br>0.0000 13.000 0.0000<br>0.0000 0.0000 18.382</span></div><div dir="ltr"><span><br></span></div><div dir="ltr"><span>ATOMIC_SPECIES<br>Fe 1 Fe.pbe-nd-rrkjus.UPF<br>Ni 1 Ni.pbe-nd-rrkjus.UPF </span></div><div dir="ltr"><span><br></span></div><div dir="ltr"><div dir="ltr"><span>ATOMIC_POSITIONS alat</span><br><span>Fe 0.0 0.0 0.0 <br>Ni 0.5 0.5 0.5</span></div><div dir="ltr"><span><br></span></div><div dir="ltr"><span>K_POINTS automatic<br>4 4 4 1 1 1 </span></div><div dir="ltr"><br><span></span></div><div dir="ltr"><br><span></span></div><div dir="ltr"><span>Thanks <br></span></div><div dir="ltr"><br><span></span></div><div> </div><div><br>Nirav Pandya,
<br><div><br></div><div>Ph.D. student</div><div><br></div><div>India<br></div></div> <div><div><div><div><div><div dir="ltr"> </div></div></div></div></div></div></div><div> </div><div><br></div></div></div><br>_______________________________________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span><span><font color="#888888">Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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