[QE-users] Are my PBE0 calculations running correctly?
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Thu Mar 2 12:10:38 CET 2023
It is a system error, not a code error. It might be an out of memory
error. Keep in mind that in the first scf iteration you calculate
usual GGA orbitals/ks_potentials and only here
> Using ACE for calculation of exact exchange
you calculate for the first time EXX. Close to the beginning of the
output there is an estimate of memory usage, something like this:
number of k points= 2 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( -0.5000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 6118035 G-vectors FFT dimensions: ( 72, 512, 360)
Estimated max dynamical RAM per process > 1.35 GB
Estimated total dynamical RAM > 43.17 GB
Is it compatible with the resources available for your desktop pc? Can
you send your input/output files?
HTH
Giuseppe
Quoting NAIMI SALMA <salma_naimi at um5.ac.ma>:
> Dear experts,
>
> I did a PBE0 for my material. and after some time I got this message
> in the terminal:
>
>
>
> Invalid MIT-MAGIC-COOKIE-1 key[-Precision-3640-Tower:198424] Read
> -1, expected 68400, errno = 3
> --------------------------------------------------------------------------
> Primary job terminated normally, but 1 process returned
> a non-zero exit code. Per user-direction, the job has been aborted.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun noticed that process rank 0 with PID 0 on node
> -Precision-3640-Tower exited on signal 9 (Killed).
> --------------------------------------------------------------------------
>
> [1]+ Exit 137
>
>
>
>
> And when I go to the last lines in the output file , I find this:
>
> convergence has been achieved in 8 iterations
>
> Using ACE for calculation of exact exchange
>
> EXX grid: 175829 G-vectors FFT dimensions: ( 72, 72, 72)
>
>
>
> It seems like I'm facing a problem. How can I fix it, please?
>
> For the PBE0 I added the following lines to my input file in the
> &system block:
>
>
> input_dft='pbe0',
> nqx1 = 1, nqx2 =1, nqx3 =1,
> x_gamma_extrapolation = .true.
> exxdiv_treatment = 'gygi-baldereschi'
>
>
>
>
>
>
>
>
>
> -------------------------------
>
> Salma NAIMI
>
>
>
>
> PhD student-Mohamed 5 University-Rabat
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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