<div dir="auto"><div data-smartmail="gmail_signature" dir="auto"><br></div><div class="gmail_extra" dir="auto"><br><div class="gmail_quote">On Jul 30, 2017 18:13, "Rajesh" <<a href="mailto:creativeidleminds@gmail.com">creativeidleminds@gmail.com</a>> wrote:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Dr <span style="font-size:12.8px">Paulatto</span><div><span style="font-size:12.8px">After careful evaluation, I found some message like "Maximum cpu time exceeded". Is it the reason for premature stopping of simulations? I have attached last part of my output</span></div></div></blockquote></div></div><div dir="auto"><br></div><div dir="auto"><br></div><div dir="auto">Yes, </div><div dir="auto">Kind regards</div><div dir="auto"><br></div><div dir="auto"><br></div><div class="gmail_extra" dir="auto"></div><div class="gmail_extra" dir="auto"><div class="gmail_quote"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><span style="font-size:12.8px"><br></span></div><div><div><span style="font-size:12.8px"><font color="#ff9900"> iteration # 1 ecut= 30.00 Ry beta=0.70</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> CG style diagonalization</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> c_bands: 2 eigenvalues not converged</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> c_bands: 4 eigenvalues not converged</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> c_bands: 1 eigenvalues not converged</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> c_bands: 4 eigenvalues not converged</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> c_bands: 1 eigenvalues not converged</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> c_bands: 4 eigenvalues not converged</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> c_bands: 5 eigenvalues not converged</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> c_bands: 5 eigenvalues not converged</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> c_bands: 1 eigenvalues not converged</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Maximum CPU time exceeded</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> max_seconds = 86400.00</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> elapsed seconds = 86714.24</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Calculation stopped in k-point loop, point # 10</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Calculation stopped in scf loop at iteration # 0</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Writing output data file BNH3_STW.save</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> init_run : 158.44s CPU 227.15s WALL ( 1 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> electrons : 60209.16s CPU 84809.71s WALL ( 5 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> update_pot : 52.88s CPU 57.17s WALL ( 4 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> forces : 595.14s CPU 688.06s WALL ( 4 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> stress : 826.83s CPU 919.93s WALL ( 4 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Called by init_run:</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> wfcinit : 145.78s CPU 212.19s WALL ( 1 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> wfcinit:wfcr : 144.95s CPU 211.35s WALL ( 20 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> potinit : 1.35s CPU 2.59s WALL ( 1 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Called by electrons:</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> c_bands : 58214.37s CPU 81913.52s WALL ( 36 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> sum_band : 1897.42s CPU 2792.40s WALL ( 35 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> v_of_rho : 25.12s CPU 41.02s WALL ( 40 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> v_h : 2.46s CPU 4.36s WALL ( 40 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> v_xc : 27.15s CPU 43.89s WALL ( 48 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> newd : 77.36s CPU 88.65s WALL ( 40 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> mix_rho : 4.63s CPU 7.61s WALL ( 35 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Called by c_bands:</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> init_us_2 : 30.88s CPU 31.00s WALL ( 1590 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> ccgdiagg : 51949.04s CPU 73007.34s WALL ( 916 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> wfcrot : 6372.47s CPU 9043.56s WALL ( 846 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Called by sum_band:</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> sum_band:bec : 1.40s CPU 1.40s WALL ( 700 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> addusdens : 89.68s CPU 99.21s WALL ( 35 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Called by *cgdiagg:</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> h_psi : 27157.32s CPU 38443.52s WALL ( 722577 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> s_psi : 11265.84s CPU 11329.93s WALL ( 1444308 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> cdiaghg : 39.41s CPU 46.63s WALL ( 846 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Called by h_psi:</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> h_psi:pot : 27118.42s CPU 38404.08s WALL ( 722577 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> h_psi:calbec : 9964.93s CPU 13225.79s WALL ( 722577 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> vloc_psi : 11130.60s CPU 19108.08s WALL ( 722577 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> add_vuspsi : 6018.79s CPU 6065.72s WALL ( 722577 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> h_1psi : 28827.80s CPU 38539.59s WALL ( 721731 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> General routines</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> calbec : 19693.29s CPU 26378.43s WALL ( 1445408 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> fft : 48.26s CPU 94.01s WALL ( 725 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> ffts : 1.25s CPU 2.49s WALL ( 75 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> fftw : 9871.72s CPU 18370.16s WALL ( 1790302 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> interpolate : 5.62s CPU 10.36s WALL ( 75 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> davcio : 0.00s CPU 0.22s WALL ( 20 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Parallel routines</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> fft_scatter : 7695.82s CPU 16215.42s WALL ( 1791102 calls)</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> PWSCF : 0d 17h10m CPU 1d 0h 5m WALL</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> This run was terminated on: 21:35:26 28Jul2017 </font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900">=-----------------------------<wbr>------------------------------<wbr>-------------------=</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> JOB DONE.</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900">=-----------------------------<wbr>------------------------------<wbr>-------------------=</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900">------------------------------<wbr>-------------------------</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900">Primary job terminated normally, but 1 process returned</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900">a non-zero exit code.. Per user-direction, the job has been aborted.</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900">------------------------------<wbr>-------------------------</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900">------------------------------<wbr>------------------------------<wbr>--------------</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900">mpirun detected that one or more processes exited with non-zero status, thus causing</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900">the job to be terminated. The first process to do so was:</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"><br></font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Process name: [[10099,1],10]</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900"> Exit code: 2</font></span></div><div><span style="font-size:12.8px"><font color="#ff9900">------------------------------<wbr>------------------------------<wbr>--------------</font></span></div><div style="font-size:12.8px"><br></div></div></div><div class="elided-text"><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Jul 30, 2017 at 9:33 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.<wbr>fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto"><div>Dear Rajesh, </div><div dir="auto">if you want to have a meaningful answer you need to provide some useful information. At the very least, the full output in all the different cases. </div><div dir="auto"><br></div><div dir="auto">Kind regards<br><br><div data-smartmail="gmail_signature" dir="auto">-- <br>Lorenzo Paulatto<br>Written on a virtual keyboard with real fingers</div><div class="gmail_extra" dir="auto"><br><div class="gmail_quote"><div><div class="m_-3193113595945323518h5">On Jul 30, 2017 05:11, "Rajesh" <<a href="mailto:creativeidleminds@gmail.com" target="_blank">creativeidleminds@gmail.com</a>> wrote:<br type="attribution"></div></div><blockquote class="m_-3193113595945323518m_3913985894872133160quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_-3193113595945323518h5"><div dir="ltr">Dear Users<div>I ran same input script (vc-relax) on different PCs on different number of processors (24 and 70). But energy values I am getting are different. On 24 cpus its higher than with 70 cpus. On 70 cpus number of cycles a simulation runs are higher than that of 24 cpus. At the end of output (24 cpus PC) I get Job done. Is it really the job is completed? WHy this is happening? Is the job finished prematurely?</div><div><br></div><div><br></div><div>Thank you.</div><font color="#888888"><div><br></div><div><br></div><div>Rajesh</div></font></div>
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