<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear Christoph Wolf,</div><div> Thanks for your reply. The RAM size in my our department workstation is 32 GB. I will also try to use small jobs. <br></div><div><br></div><div><div>The commands I used are</div><div> [Dell@centos7 ~]$
/lib64/openmpi/bin/mpirun -np 24 /home/Dell/qe-6.3/bin/ph.x
</home/Dell/phonon/relaxed/<a href="http://ph.in">ph.in</a>>
/home/Dell/phonon/relaxed/ph.out^C<br>[Dell@centos7 ~]$
/lib64/openmpi/bin/mpirun -np 24 /home/Dell/qe-6.3/bin/ph.x
</home/Dell/phonon/relaxed/<a href="http://ph.in">ph.in</a>> /home/Dell/phonon/relaxed/ph.out<br>^Cmpirun: abort is already in progress...hit ctrl-c again to forcibly terminate</div></div><div>The following is my input I used for pw.x and <a href="http://ph.in">ph.in</a>. Below the input file I have added few lines of output of ph.x also. <br></div><br><div><br></div><div><br></div><div>&CONTROL<br> title = 'anat' ,<br> calculation = 'scf',<br> restart_mode = 'from_scratch' ,<br> wf_collect = .true.,<br> prefix = 'anatase',<br> outdir ='/home/Dell/phonon/relaxed/tmp',<br> pseudo_dir = '/home/Dell/phonon/pseudo',<br> tstress = .true. ,<br> tprnfor = .true. ,/<br> &SYSTEM<br> ibrav = 7,<br> A = 3.7547,<br> C = 9.1960,<br> nat = 6 ,<br> ntyp = 2 , <br> ecutwfc = 90 ,<br> ecutrho = 900/<br> &ELECTRONS<br> conv_thr = 1.D-16 /<br>ATOMIC_SPECIES<br> Ti 47.86700 Ti.pz-mt_fhi.UPF<br> O 15.99940 O.pz-mt_fhi.UPF<br>ATOMIC_POSITIONS (angstrom)<br>Ti -0.000000000 0.000000000 0.000000000<br>Ti 0.000000000 1.877350549 2.299006742<br>O 0.000000000 0.000000000 -1.937981509<br>O -0.000000000 -0.000000000 1.937981509<br>O -0.000000000 1.877350549 0.361025232<br>O 0.000000000 1.877350549 4.236988251<br>K_POINTS automatic <br>8 8 8 0 0 0</div><div>--------------------------------------------<br></div><div>phonons of anatase<br> &inputph<br> tr2_ph=1.0d-12,<br> prefix='anatase',<br> ldisp=.true.,<br> amass(1)=47.86700,<br> amass(2)=15.99940,<br> outdir ='/home/Dell/phonon/relaxed/tmp',<br> fildyn='ana.dyn',<br> nq1=4, nq2=4, nq3=4<br> ------------------------------------------------------------------------------------------------</div><div>output <br></div><div> Program PHONON v.6.3MaX starts on 8Oct2018 at 12:41:19 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 24 processors<br><br> MPI processes distributed on 1 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 24<br><br> Reading data from directory:<br> /home/Dell/phonon/relaxed/tmp/anatase.save/<br><br> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation = PW ( 1 4 0 0 0 0)<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want<br><br> file Ti.pz-mt_fhi.UPF: wavefunction(s) 4f renormalized<br> file O.pz-mt_fhi.UPF: wavefunction(s) 4f renormalized<br><br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 198 79 24 8310 2107 363<br> Max 199 80 25 8313 2112 366<br> Sum 4753 1917 587 199479 50625 8741.............................................</div><div><br></div><div>And the program stucked at</div><div><br></div><div>Representation # 9 mode # 9<br><br> Self-consistent Calculation<br><br> iter # 1 total cpu time : 68381.5 secs <a href="http://av.it">av.it</a>.: 10.0<br> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.197E-06<br><br> iter # 2 total cpu time : 68609.6 secs <a href="http://av.it">av.it</a>.: 18.5<br> thresh= 1.482E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.406E-06<br><br> iter # 3 total cpu time : 68813.8 secs <a href="http://av.it">av.it</a>.: 16.3<br> thresh= 2.721E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.015E-08<br><br> iter # 4 total cpu time : 69031.9 secs <a href="http://av.it">av.it</a>.: 17.6<br> thresh= 2.452E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.638E-08<br><br> iter # 5 total cpu time : 69241.6 secs <a href="http://av.it">av.it</a>.: 16.9<br> thresh= 1.280E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.902E-10<br><br> iter # 6 total cpu time : 69459.6 secs <a href="http://av.it">av.it</a>.: 17.6<br> thresh= 1.975E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.914E-11<br><br> iter # 7 total cpu time : 69675.9 secs <a href="http://av.it">av.it</a>.: 17.4<br> thresh= 9.441E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.486E-12</div><div>After this "System monitor" showed no processor is running. And the program at terminal was blinking as program is running.</div><div><br></div><div>Before I get this error, I also find for my earlier run that after ph.x output is created for anatase, q2r.x wasn't run for small number of k point in scf and small number of kpoint in <a href="http://ph.in">ph.in</a>. <br></div><div>I will try to run again for anatase as you suggested for small system.<br></div><div><div><div><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div style="margin-left:40px;text-align:right"> Yours Sincerely,<br><br></div><div style="text-align:right">A.Suresh,<br></div></div><div style="text-align:right">Research Scholar,<br></div><div style="text-align:right">School of Physics,<br></div></div><div style="text-align:right">Madurai Kamaraj University,<br></div></div><div style="text-align:right">Madurai.<br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>