[CP2K-user] CP2K MD run step halted/stalled (or time goes to infinity)
Fabian Årén
fabbe... at gmail.com
Thu Nov 15 09:00:55 UTC 2018
Hello everyone!
I am a CP2K novice and I cannot understand why my calculations stall at
iteration no 6 as can be seen in my energy file. The previous time steps
converges rather fast but the 6th step reach SCF iteration 19 and then
stalls. The job itself isn't ended until my scheduler declares a TIMEOUT
after 24h.
Electronic density on regular grids: -2009.9999987606
0.0000012394
Core density on regular grids: 2009.9999999243
-0.0000000757
Total charge density on r-space grids: 0.0000011637
Total charge density g-space grids: 0.0000011637
Overlap energy of the core charge distribution:
0.00003261383677
Self energy of the core charge distribution:
-13329.55226970244985
Core Hamiltonian energy:
3789.92136003552923
Hartree energy:
5506.65672156167420
Exchange-correlation energy:
-1110.50411960884639
Electronic entropic energy:
-0.00368413372033
Fermi energy:
0.07475177105403
Total energy:
-5143.48195923617095
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
-5143.481959946687311
Number of electrons:
2010
Number of occupied orbitals:
1011
Number of molecular orbitals:
1015
Number of orbital functions:
4985
Number of independent orbital functions:
4985
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 2.8 0.00568008 -5143.4819392630
-5.14E+03
2 Broy./Diag. 0.40E+00 3.3 0.02714760 -5143.4953758353
-1.34E-02
3 Broy./Diag. 0.40E+00 3.3 0.02436830 -5143.4326737346
6.27E-02
4 Broy./Diag. 0.40E+00 3.3 0.00552844 -5143.4913904187
-5.87E-02
5 Broy./Diag. 0.40E+00 3.3 0.00680864 -5143.4879466454
3.44E-03
6 Broy./Diag. 0.40E+00 4.4 0.00476463 -5143.4784125596
9.53E-03
7 Broy./Diag. 0.40E+00 3.3 0.00368603 -5143.4837827209
-5.37E-03
8 Broy./Diag. 0.40E+00 3.3 0.00094396 -5143.4820195120
1.76E-03
9 Broy./Diag. 0.40E+00 3.3 0.00041156 -5143.4818756225
1.44E-04
10 Broy./Diag. 0.40E+00 3.4 0.00021741 -5143.4819736168
-9.80E-05
11 Broy./Diag. 0.40E+00 3.3 0.00001235 -5143.4819269254
4.67E-05
12 Broy./Diag. 0.40E+00 3.3 0.00003013 -5143.4819865651
-5.96E-05
13 Broy./Diag. 0.40E+00 3.3 0.00005158 -5143.4819302681
5.63E-05
14 Broy./Diag. 0.40E+00 3.3 0.00004448 -5143.4820559681
-1.26E-04
15 Broy./Diag. 0.40E+00 3.3 0.00002510 -5143.4819432354
1.13E-04
16 Broy./Diag. 0.40E+00 3.3 0.00004060 -5143.4819603707
-1.71E-05
17 Broy./Diag. 0.40E+00 3.3 0.00004038 -5143.4819140065
4.64E-05
18 Broy./Diag. 0.40E+00 3.4 0.00002928 -5143.4819502987
-3.63E-05
19 Broy./Diag. 0.40E+00 3.4 0.00001072 -5143.4819399902
1.03E-05
20 Broy./Diag. 0.40E+00 3.3 0.00000999 -5143.4819362048
3.79E-06
21 Broy./Diag. 0.40E+00 3.3 0.00000614 -5143.4819407286
-4.52E-06
22 Broy./Diag. 0.40E+00 3.3 0.00000234 -5143.4819390803
1.65E-06
23 Broy./Diag. 0.40E+00 3.3 0.00000308 -5143.4819430066
-3.93E-06
24 Broy./Diag. 0.40E+00 3.3 0.00000494 -5143.4819335583
9.45E-06
25 Broy./Diag. 0.40E+00 3.3 0.00000120 -5143.4819444943
-1.09E-05
26 Broy./Diag. 0.40E+00 3.3 0.00000253 -5143.4819413859
3.11E-06
27 Broy./Diag. 0.40E+00 3.4 0.00000242 -5143.4819435978
-2.21E-06
28 Broy./Diag. 0.40E+00 3.4 0.00000291 -5143.4819402642
3.33E-06
29 Broy./Diag. 0.40E+00 3.3 0.00000143 -5143.4819418637
-1.60E-06
30 Broy./Diag. 0.40E+00 3.3 0.00000102 -5143.4819423279
-4.64E-07
31 Broy./Diag. 0.40E+00 3.3 0.00000063 -5143.4819415066
8.21E-07
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -2009.9999987606
0.0000012394
Core density on regular grids: 2009.9999999243
-0.0000000757
Total charge density on r-space grids: 0.0000011637
Total charge density g-space grids: 0.0000011637
Overlap energy of the core charge distribution:
0.00003261473219
Self energy of the core charge distribution:
-13329.55226970244985
Core Hamiltonian energy:
3789.92164048954783
Hartree energy:
5506.65651348874781
Exchange-correlation energy:
-1110.50417403312031
Electronic entropic energy:
-0.00368436260763
Fermi energy:
0.07475203108369
Total energy:
-5143.48194150658219
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
-5143.481941384219681
Number of electrons:
2010
Number of occupied orbitals:
1011
Number of molecular orbitals:
1015
Number of orbital functions:
4985
Number of independent orbital functions:
4985
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 2.9 0.00207530 -5143.4819301589
-5.14E+03
2 Broy./Diag. 0.40E+00 3.3 0.01346923 -5143.4804830141
1.45E-03
3 Broy./Diag. 0.40E+00 3.3 0.01301733 -5143.4854083707
-4.93E-03
4 Broy./Diag. 0.40E+00 3.3 0.00589877 -5143.4846312429
7.77E-04
5 Broy./Diag. 0.40E+00 3.3 0.00401189 -5143.4673877076
1.72E-02
6 Broy./Diag. 0.40E+00 3.3 0.00288734 -5143.4859447857
-1.86E-02
7 Broy./Diag. 0.40E+00 3.3 0.00236762 -5143.4814894209
4.46E-03
8 Broy./Diag. 0.40E+00 3.3 0.00113378 -5143.4820810338
-5.92E-04
9 Broy./Diag. 0.40E+00 3.3 0.00025573 -5143.4819764178
1.05E-04
10 Broy./Diag. 0.40E+00 3.3 0.00010350 -5143.4819025801
7.38E-05
11 Broy./Diag. 0.40E+00 3.3 0.00002121 -5143.4819665644
-6.40E-05
12 Broy./Diag. 0.40E+00 3.3 0.00000391 -5143.4819176009
4.90E-05
13 Broy./Diag. 0.40E+00 3.3 0.00003668 -5143.4819263899
-8.79E-06
14 Broy./Diag. 0.40E+00 3.3 0.00003344 -5143.4819276354
-1.25E-06
15 Broy./Diag. 0.40E+00 3.4 0.00002351 -5143.4819554425
-2.78E-05
16 Broy./Diag. 0.40E+00 3.3 0.00002408 -5143.4818644329
9.10E-05
17 Broy./Diag. 0.40E+00 3.3 0.00002796 -5143.4819442619
-7.98E-05
18 Broy./Diag. 0.40E+00 3.3 0.00002579 -5143.4819304731
1.38E-05
19 Broy./Diag. 0.40E+00 3.3 0.00001078 -5143.4819337418
-3.27E-06
I am running cp2k.popt from version 4.1 on an intel machine with 100 cores.
Best regards
Fabian Årén
PhD student
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