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

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 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? 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

Page: [1]