Why this is happening? Is it some memory shortage? On Jul 30, 2017 22:28, "Lorenzo Paulatto" <[email protected]> wrote:
> > > On Jul 30, 2017 18:13, "Rajesh" <[email protected]> wrote: > > Dear Dr Paulatto > 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 > > > > Yes, > Kind regards > > > > iteration # 1 ecut= 30.00 Ry beta=0.70 > CG style diagonalization > c_bands: 2 eigenvalues not converged > c_bands: 4 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 4 eigenvalues not converged > c_bands: 1 eigenvalues not converged > c_bands: 4 eigenvalues not converged > c_bands: 5 eigenvalues not converged > c_bands: 5 eigenvalues not converged > c_bands: 1 eigenvalues not converged > > Maximum CPU time exceeded > > max_seconds = 86400.00 > elapsed seconds = 86714.24 > Calculation stopped in k-point loop, point # 10 > Calculation stopped in scf loop at iteration # 0 > > Writing output data file BNH3_STW.save > > init_run : 158.44s CPU 227.15s WALL ( 1 calls) > electrons : 60209.16s CPU 84809.71s WALL ( 5 calls) > update_pot : 52.88s CPU 57.17s WALL ( 4 calls) > forces : 595.14s CPU 688.06s WALL ( 4 calls) > stress : 826.83s CPU 919.93s WALL ( 4 calls) > > Called by init_run: > wfcinit : 145.78s CPU 212.19s WALL ( 1 calls) > wfcinit:wfcr : 144.95s CPU 211.35s WALL ( 20 calls) > potinit : 1.35s CPU 2.59s WALL ( 1 calls) > > Called by electrons: > c_bands : 58214.37s CPU 81913.52s WALL ( 36 calls) > sum_band : 1897.42s CPU 2792.40s WALL ( 35 calls) > v_of_rho : 25.12s CPU 41.02s WALL ( 40 calls) > v_h : 2.46s CPU 4.36s WALL ( 40 calls) > v_xc : 27.15s CPU 43.89s WALL ( 48 calls) > newd : 77.36s CPU 88.65s WALL ( 40 calls) > mix_rho : 4.63s CPU 7.61s WALL ( 35 calls) > > Called by c_bands: > init_us_2 : 30.88s CPU 31.00s WALL ( 1590 calls) > ccgdiagg : 51949.04s CPU 73007.34s WALL ( 916 calls) > wfcrot : 6372.47s CPU 9043.56s WALL ( 846 calls) > > Called by sum_band: > sum_band:bec : 1.40s CPU 1.40s WALL ( 700 calls) > addusdens : 89.68s CPU 99.21s WALL ( 35 calls) > > Called by *cgdiagg: > h_psi : 27157.32s CPU 38443.52s WALL ( 722577 calls) > s_psi : 11265.84s CPU 11329.93s WALL ( 1444308 calls) > cdiaghg : 39.41s CPU 46.63s WALL ( 846 calls) > > Called by h_psi: > h_psi:pot : 27118.42s CPU 38404.08s WALL ( 722577 calls) > h_psi:calbec : 9964.93s CPU 13225.79s WALL ( 722577 calls) > vloc_psi : 11130.60s CPU 19108.08s WALL ( 722577 calls) > add_vuspsi : 6018.79s CPU 6065.72s WALL ( 722577 calls) > h_1psi : 28827.80s CPU 38539.59s WALL ( 721731 calls) > > General routines > calbec : 19693.29s CPU 26378.43s WALL ( 1445408 calls) > fft : 48.26s CPU 94.01s WALL ( 725 calls) > ffts : 1.25s CPU 2.49s WALL ( 75 calls) > fftw : 9871.72s CPU 18370.16s WALL ( 1790302 calls) > interpolate : 5.62s CPU 10.36s WALL ( 75 calls) > davcio : 0.00s CPU 0.22s WALL ( 20 calls) > > Parallel routines > fft_scatter : 7695.82s CPU 16215.42s WALL ( 1791102 calls) > > PWSCF : 0d 17h10m CPU 1d 0h 5m WALL > > > This run was terminated on: 21:35:26 28Jul2017 > > =----------------------------------------------------------- > -------------------= > JOB DONE. > =----------------------------------------------------------- > -------------------= > ------------------------------------------------------- > Primary job terminated normally, but 1 process returned > a non-zero exit code.. Per user-direction, the job has been aborted. > ------------------------------------------------------- > -------------------------------------------------------------------------- > mpirun detected that one or more processes exited with non-zero status, > thus causing > the job to be terminated. The first process to do so was: > > Process name: [[10099,1],10] > Exit code: 2 > -------------------------------------------------------------------------- > > > On Sun, Jul 30, 2017 at 9:33 PM, Lorenzo Paulatto < > [email protected]> wrote: > >> Dear Rajesh, >> 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. >> >> Kind regards >> >> -- >> Lorenzo Paulatto >> Written on a virtual keyboard with real fingers >> >> On Jul 30, 2017 05:11, "Rajesh" <[email protected]> wrote: >> >> Dear Users >> 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? >> >> >> Thank you. >> >> >> Rajesh >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
