Top Page > Browsing
How to Resume the calculations after it crashed
Date: 2021/06/13 01:50
Name: Simba   <pshubham2805@gmail.com>

Dear All,

Is there any way how to resume the calculation after it crashed because of the shutdown of my PC?
How I start from where I left? Is this 'rst' directory any helpful?

I am using OpenMX_3.9 version.


Thank you

メンテ
Page: [1]

Re: How to Resume the calculations after it crashed ( No.1 )
Date: 2021/06/13 02:26
Name: Naoya Yamaguchi

Dear Simba,

Only if the SCF convergence is achieved, you can restart the calculations with the `*rst` directories.
http://www.openmx-square.org/openmx_man3.9/node44.html

Regards,
Naoya Yamaguchi
メンテ
Re: How to Resume the calculations after it crashed ( No.2 )
Date: 2021/06/13 03:31
Name: Simba  <pshubham2805@gmail.com>

It was almost Done. But at the end moment, my PC got shutdown.

Here is my last part of System.std file-->

kpath
1 ( 0.500000000000000 0.000000000000000 0.000000000000000)->( 0.340000000000000 0.340000000000000 0.000000000000000)
2 ( 0.340000000000000 0.340000000000000 0.000000000000000)->( 0.000000000000000 0.000000000000000 0.000000000000000)
3 ( 0.000000000000000 0.000000000000000 0.000000000000000)->( 0.500000000000000 0.000000000000000 0.000000000000000)

<Band_DFT_Dosout>
KGrids1: 0.000001 0.010001 0.020001 0.030001 0.040001 0.050001 0.060001 0.070001 0.080001 0.090001 0.100001 0.110001 0.120001 0.130001 0.140001 0.150001 0.160001 0.170001 0.180001 0.190001 0.200001 0.210001 0.220001 0.230001 0.240001 0.250001 0.260001 0.270001 0.280001 0.290001 0.300001 0.310001 0.320001 0.330001 0.340001 0.350001 0.360001 0.370001 0.380001 0.390001 0.400001 0.410001 0.420001 0.430001 0.440001 0.450001 0.460001 0.470001 0.480001 0.490001 0.500001 0.510001 0.520001 0.530001 0.540001 0.550001 0.560001 0.570001 0.580001 0.590001 0.600001 0.610001 0.620001 0.630001 0.640001 0.650001 0.660001 0.670001 0.680001 0.690001 0.700001 0.710001 0.720001 0.730001 0.740001 0.750001 0.760001 0.770001 0.780001 0.790001 0.800001 0.810001 0.820001 0.830001 0.840001 0.850001 0.860001 0.870001 0.880001 0.890001 0.900001 0.910001 0.920001 0.930001 0.940001 0.950001 0.960001 0.970001 0.980001 0.990001
KGrids2: -0.000001 0.009999 0.019999 0.029999 0.039999 0.049999 0.059999 0.069999 0.079999 0.089999 0.099999 0.109999 0.119999 0.129999 0.139999 0.149999 0.159999 0.169999 0.179999 0.189999 0.199999 0.209999 0.219999 0.229999 0.239999 0.249999 0.259999 0.269999 0.279999 0.289999 0.299999 0.309999 0.319999 0.329999 0.339999 0.349999 0.359999 0.369999 0.379999 0.389999 0.399999 0.409999 0.419999 0.429999 0.439999 0.449999 0.459999 0.469999 0.479999 0.489999 0.499999 0.509999 0.519999 0.529999 0.539999 0.549999 0.559999 0.569999 0.579999 0.589999 0.599999 0.609999 0.619999 0.629999 0.639999 0.649999 0.659999 0.669999 0.679999 0.689999 0.699999 0.709999 0.719999 0.729999 0.739999 0.749999 0.759999 0.769999 0.779999 0.789999 0.799999 0.809999 0.819999 0.829999 0.839999 0.849999 0.859999 0.869999 0.879999 0.889999 0.899999 0.909999 0.919999 0.929999 0.939999 0.949999 0.959999 0.969999 0.979999 0.989999
KGrids3: 0.000002
iemin and iemax= 61 76
write eigenvalues
write eigenvectors
<MD= 1> Force calculation
Force calculation #1
Force calculation #2
Force calculation #3


It was just about to finish.
My band files, fermi surface files, DOS files etc have been prepared.

Is it possible?
メンテ
Re: How to Resume the calculations after it crashed ( No.3 )
Date: 2021/06/13 04:04
Name: Naoya Yamaguchi

Dear Simba,

Sometimes, the standard output can be delayed, and you can check if it is possible by trying the restart function. In the standard output of restart calculations, there appears the status about if the restart information is normally read or not.

Regards,
Naoya Yamaguchi
メンテ

Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie