<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div id="yiv338478839"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;"><div id="yiv338478839yui_3_2_0_19_134488656815140" style="font-family: times,serif; font-size: 12pt;">Hello,<span></span></div><div id="yiv338478839yui_3_2_0_19_134488656815140" style="font-family: times,serif; font-size: 12pt;"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140" style="font-family: times,serif; font-size: 12pt;">I am trying to perform phonon calculation using image method of parallelization. So, the following is what I do:</div><div id="yiv338478839yui_3_2_0_19_134488656815140" style="font-family: times,serif; font-size: 12pt;"><br id="yiv338478839yui_3_2_0_19_134488656815160"></div><div id="yiv338478839yui_3_2_0_19_134488656815140"
style="font-family: times,serif; font-size: 12pt;">(i) SCF calculation for 5-atom
tetragonal PbTiO3 system. First, I relaxed the system, performed a SCF calculation using 64 processors. </div><div id="yiv338478839yui_3_2_0_19_134488656815140" style="font-family: times,serif; font-size: 12pt;"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140" style="font-family: times,serif; font-size: 12pt;"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140" style="font-family: times,serif; font-size: 12pt;">Next, I performed Phonon (at Gamma) calculation using the following input:</div><div id="yiv338478839yui_3_2_0_19_134488656815140" style="font-family: times,serif; font-size: 12pt;"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151201" face="times new roman, new york, times, serif">Phonons of PVDF-beta</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font
id="yiv338478839yui_3_2_0_19_1344886568151196" face="times new roman, new york, times, serif"> &inputph</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151189" face="times new roman, new york, times, serif"> amass(1) = 207.21</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151182" face="times new roman, new york, times, serif"> amass(2) = 47.867</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151175" face="times new roman, new york, times, serif"> amass(3) = 15.9994</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151168" face="times new roman, new york, times, serif"> outdir = '.'</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font
id="yiv338478839yui_3_2_0_19_1344886568151161" face="times new roman, new york, times, serif"> prefix = 'pto'</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151154" face="times new roman, new york, times, serif"> tr2_ph = 1e-18</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151147" face="times new roman, new york, times, serif"> fildyn = 'pto.dyn'</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151140" face="times new roman, new york, times, serif"> epsil = .true.</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151133" face="times new roman, new york, times, serif"> trans = .true.</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font
id="yiv338478839yui_3_2_0_19_1344886568151126" face="times new roman, new york, times, serif"> /</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_134488656815190" face="times new roman, new york, times, serif"> 0.0 0.0 0.0</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_134488656815195" face="times new roman, new york, times, serif"><br></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151100" face="times new roman, new york, times, serif">and running it as aprun -N 8 -n 128 ./ph.x -npool 4 < ph.in > ph.out</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151107" face="times new roman, new york, times, serif"><br></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font
id="yiv338478839yui_3_2_0_19_1344886568151112" face="times new roman, new york, times, serif">The above completed successfully and I have ph.out and pto.dyn files.</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151208" face="times new roman, new york, times, serif"><br></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151213" face="times new roman, new york, times, serif">Next, I tried the image method with the same file as above but with the following command:</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151233" face="times new roman, new york, times, serif"><br></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151243" face="times new roman, new york, times, serif">aprun -N 8 -n 640 ./ph.x -nimage 10 -npool 4 <
ph.in > ph.out<br id="yiv338478839yui_3_2_0_19_1344886568151240"></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151248" face="times new roman, new york, times, serif"><br></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151253" face="times new roman, new york, times, serif">10 images because it has 10 irreducible represetations at Gamma point. The INPUT_PH.txt in 4.3.2 version reads the following:</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151275" face="times new roman, new york, times, serif"><br></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151343" face="times new roman, new york, times, serif">***************************</font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font face="times
new roman, new york, times, serif"><div id="yiv338478839yui_3_2_0_19_134488656815140"> On parallel machines the q point and the irreps calculations can be split</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> automatically. The procedure is the following:</div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140"> 1) run pw.x with nproc processors and npools pools.</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> 2) run ph.x with nproc*nimage processors, npools pools and nimage images.</div><div id="yiv338478839yui_3_2_0_19_134488656815140">
3) run ph.x with the same input and recover=.true. on nproc processors</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> and npools pools and only one image.</div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140"> During the first ph.x run the phonon code split the total amount of</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> work into nimage copies. Each image runs with different q and/or</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> representations. The second run of ph.x is the final run that</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> collects all the data calculated by the images and writes the files</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> with the dynamical matrices.</div><div
id="yiv338478839yui_3_2_0_19_134488656815140">*****************************</div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140">However, all I get in the ph.out is the following:</div><div id="yiv338478839yui_3_2_0_19_134488656815140"><div id="yiv338478839yui_3_2_0_19_134488656815140"> </div><div id="yiv338478839yui_3_2_0_19_134488656815140">****************************************</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> Program PHONON v.5.0 starts on 10Aug2012 at 22: 0:37</div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140"> This program is part of the open-source Quantum ESPRESSO suite</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> for quantum simulation of materials; please cite</div><div
id="yiv338478839yui_3_2_0_19_134488656815140"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> URL
http://www.quantum-espresso.org",</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> in publications or presentations arising from this work. More details at</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> http://www.quantum-espresso.org/quote.php</div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140"> Parallel version (MPI), running on 640 processors</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> path-images division: nimage = 10</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> K-points division: npool = 4</div><div id="yiv338478839yui_3_2_0_19_134488656815140"> R & G space division: proc/pool = 16</div><div
id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140"> Ultrasoft (Vanderbilt)
Pseudopotentials</div><div id="yiv338478839yui_3_2_0_19_134488656815140">Application 16682117 exit codes: 143</div><div id="yiv338478839yui_3_2_0_19_134488656815140">Application 16682117 resources: utime 0, stime 0</div><div id="yiv338478839yui_3_2_0_19_134488656815140">********************************************</div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140">Several files are generated </div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140">directories _ph0 through _ph9 are empty and files out.1_0 through out.9_0 are all empty. </div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140">I wonder what am I doing wrong ?</div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140">Thanks,</div><div
id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140">David</div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><br></div></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151270" face="times new roman, new york, times, serif"><br></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151502" face="times new roman, new york, times, serif"><br></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151117" face="times new roman, new york, times, serif"><br></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151260" face="times new roman, new york, times,
serif"><br></font></div><div id="yiv338478839yui_3_2_0_19_134488656815140"><font id="yiv338478839yui_3_2_0_19_1344886568151265" face="times new roman, new york, times, serif"><br></font></div></div></div></div></div></div></body></html>