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Re: [lammps-users] Lammps run.
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Re: [lammps-users] Lammps run.


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 16 Nov 2017 07:44:19 -0500



On Thu, Nov 16, 2017 at 5:29 AM, swarnimaa B. via lammps-users <lammps-users@lists.sourceforge.net> wrote:
Dear Steve Sir,

I am runing my lammps simulation. But it is not progressing further. From last 2-3 days it is with held. I am unable to find reason for this.
Please help me out of this. I would always be thankful to you.

​[...]

please have a look at these energies and pressures. they are off-the-chart bonkers!!
this means, that either your geometry, your topology, or your force field parameters are bad or a combination of those.

axel.

Per MPI rank memory allocation (min/avg/max) = 8.95 | 9.188 | 9.793 Mbytes
Step Temp E_pair E_mol TotEng Press
       0            0 1.6872437e+16    8614.2937 1.6872437e+16 4.8204844e+16
      99            0 -1.7287911e+16    54505.399 -1.7287911e+16 -4.5570136e+15
Loop time of 9.58775 on 32 procs for 99 steps with 9442 atoms

99.8% CPU use with 32 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final =
     1.68724368706e+16 -1.72879105926e+16 -1.72879105926e+16
  Force two-norm initial, final = 2.92716e+18 3.00343e+30
  Force max component initial, final = 1.87617e+18 1.85376e+30
  Final line search alpha, max atom move = 1.53319e-45 2.84217e-15
  Iterations, force evaluations = 99 600

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.5797     | 5.0425     | 7.8305     |  66.4 | 52.59
Bond    | 0.01009    | 0.013746   | 0.016436   |   1.5 |  0.14
Kspace  | 1.3422     | 4.1382     | 6.6094     |  73.6 | 43.16
Neigh   | 0.037211   | 0.037409   | 0.037693   |   0.1 |  0.39
Comm    | 0.21014    | 0.24252    | 0.2688     |   3.8 |  2.53
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.1134     |            |       |  1.18

Nlocal:    295.062 ave 331 max 243 min
Histogram: 2 1 4 3 5 1 0 4 6 6
Nghost:    7378.94 ave 7800 max 6982 min
Histogram: 11 5 0 0 0 0 0 0 9 7
Neighs:    168631 ave 225962 max 116482 min
Histogram: 1 6 6 2 3 4 2 0 2 6

Total # of neighbors = 5396191
Ave neighs/atom = 571.509
Ave special neighs/atom = 1.83648
Neighbor list builds = 3
Dangerous builds = 0


Thanks,
Swarnimaa


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.