<div dir="ltr">Hi Everyone,<div> I suppose I should write to at a bit of humble pie. I was thoroughly confused by the concept underlying the example, but now understand and my calculations work fine. Essentially, to use image parallelization , one must run two PHonon calculations. The first one is a parallel one over multiple images, and the second one uses the same inputs but with recover=.true. This collects the results from the previously run images calculation with the same prefix name automatically and then gives the expected output. This was probably obvious to other uses, but since I was the one confused I thought I'd spell it out (again) in case someone else out there was confused.</div><div>Sincerely,</div><div>James Johns</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 31, 2019 at 2:44 PM James Johns <<a href="mailto:jjohns@umn.edu">jjohns@umn.edu</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"><div dir="ltr"><div dir="ltr">Dear Paolo,<div> Thanks for pointing that out. When I attempt to run that example, however, PHonon crashes with an error message as follows in the output file:</div><div><div> </div><div><br></div><div> iter # 1 total cpu time : 19.1 secs <a href="http://av.it" target="_blank">av.it</a>.: 6.0</div><div> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-06</div><div><br></div><div> iter # 2 total cpu time : 21.1 secs <a href="http://av.it" target="_blank">av.it</a>.: 4.7</div><div> thresh= 1.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-08</div><div> kpoint 1 ibnd 5 solve_e: root not converged NaN</div><div> kpoint 1 ibnd 5 solve_e: root not converged NaN</div><div> kpoint 1 ibnd 5 solve_e: root not converged NaN</div><div> kpoint 2 ibnd 5 solve_e: root not converged NaN</div><div> kpoint 2 ibnd 5 solve_e: root not converged NaN</div><div> kpoint 2 ibnd 5 solve_e: root not converged NaN</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine broyden (1):</div><div> factorization</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div></div><div><br></div><div>If you have any suggestions as to how I can get the example to work I'm all ears. I really appreciate all of the help this forum provides.</div><div>Best,<br>James</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 31, 2019 at 2:28 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</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"><div dir="ltr"><div>In PHonon/examples/Image_example/ there is an example showing how to proceed in case of "image" parallelization</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 30, 2019 at 5:00 PM James Johns <<a href="mailto:jjohns@umn.edu" target="_blank">jjohns@umn.edu</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"><div dir="ltr"><div dir="ltr"><div dir="ltr">Hi everyone,</div><div dir="ltr"><br><div> I wanted to run a phonon calculation on a material with 24 heavy atoms, and so I needed to parallelize it. I ran it with 4 images and nk=12 (there are 12 total k points in my irreducible BZ). The calculation seemed to go okay (ie all 72 modes converged) but nothing was written to the dynG file. </div><div>The output was written to 4 files (1 per image: fname.out, out.1_0, out.2_0, out.3_0) with the following representations / modes for each of the images</div><div>Image 0</div><div>modes 1-17</div><div>Image 1</div><div>modes 18-35</div><div>Image 2</div><div>modes 36-53</div><div>Image 3</div><div>modes 54-72</div><div><br></div><div>The 4 images finished at 4 different times, no big surprise, with image #3 finishing last</div><div><br></div><div>When Image 3 finished it output the following:</div><div> <br clear="all"><div><div> <font color="#0000ff">iter # 19 total cpu time : 60255.8 secs <a href="http://av.it" target="_blank">av.it</a>.: 12.3</font></div><div><font color="#0000ff"> thresh= 2.925E-07 alpha_mix = 0.400 |ddv_scf|^2 = 8.390E-13 </font></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff"> End of self-consistent calculation</font></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff"> Convergence has been achieved</font></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff"> Stopping because representation 0 is not done</font></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff"> PHONON : 16h18m CPU 18h16m WALL </font></div></div><div><font color="#0000ff"><br></font></div><div><font color="#000000">out.1_0 and out.2_0 said something similar (Stopping because representation 0 is not done)</font></div><div><font color="#000000">fname.out (the image 0 file) said stopping because representation 18 is not done, but it did say self consistency achieved. </font></div><div><font color="#000000"><br></font></div><div><font color="#000000">My question is if there is enough information somewhere to get the info to build the dynamical matrix, diagonalize it, and get the mode frequencies and atomic displacements, or if I am doing something wrong in my calculations. Thanks for any help/insight.</font></div><div><font color="#000000">James Johns</font></div><div><br></div><div><br></div><div>PHonon input file::</div><div><div>phonons of Mo6Te6 at Gamma as Bulk Metal</div><div> &inputph</div><div> tr2_ph=1.0d-12,</div><div> prefix='Mo6Te6_Xtal_fixed_tight2_snug',</div><div> epsil=.false.,</div><div> outdir='/home/johnsj/jjohns/Mo6Te6',</div><div> fildyn='Mo6Te6.fixed_symm_snug.dynG',</div><div> verbosity='high',</div><div> alpha_mix(1)=0.4,</div><div> max_seconds=86300,</div><div> recover=.true.</div><div> /</div><div>0.0 0.0 0.0</div></div><div><br></div>-- <br><div dir="ltr" class="gmail-m_-7825820030336407968gmail-m_-2571854397183413454gmail-m_5391752529489281884gmail-m_-4473676521390965764gmail_signature"><div dir="ltr"><div>James E. Johns</div><div>Assistant Professor</div><div>Department of Chemistry</div><div>University of Minnesota</div><div>207 Pleasant St.</div><div>Minneapolis, MN 55455</div><div><a href="http://www.chem.umn.edu/groups/johns/index.html" target="_blank">http://www.chem.umn.edu/groups/johns/index.html</a><br></div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div>James E. Johns</div><div>Assistant Professor</div><div>Department of Chemistry</div><div>University of Minnesota</div><div>207 Pleasant St.</div><div>Minneapolis, MN 55455</div><div><a href="http://www.chem.umn.edu/groups/johns/index.html" target="_blank">http://www.chem.umn.edu/groups/johns/index.html</a><br></div></div></div>