[Pw_forum] Qe-6.1 giving different energy values on different PCs
Rajesh
creativeidleminds at gmail.com
Sun Jul 30 19:02:55 CEST 2017
Why this is happening? Is it some memory shortage?
On Jul 30, 2017 22:28, "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
wrote:
>
>
> On Jul 30, 2017 18:13, "Rajesh" <creativeidleminds at gmail.com> 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 <
> lorenzo.paulatto at impmc.upmc.fr> 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" <creativeidleminds at gmail.com> 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
>>
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>
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