1116 lines
55 KiB
Groff
1116 lines
55 KiB
Groff
LAMMPS (22 Dec 2022)
|
|
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:531)
|
|
units lj
|
|
dimension 2
|
|
atom_style atomic
|
|
|
|
read_data data.lammps
|
|
Reading data file ...
|
|
orthogonal box = (0 0 -0.5) to (50 50 0.5)
|
|
2 by 2 by 1 MPI processor grid
|
|
reading atoms ...
|
|
2500 atoms
|
|
read_data CPU = 0.003 seconds
|
|
mass * 1.0
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff * * 1.0 1.2
|
|
pair_coeff 1 1 1.0 1.0
|
|
pair_coeff 2 2 1.0 1.0
|
|
pair_coeff 3 3 1.0 1.0
|
|
pair_coeff 4 4 1.0 1.0
|
|
pair_coeff 5 5 1.0 1.0
|
|
pair_coeff 6 6 1.0 1.0
|
|
pair_coeff 7 7 1.0 1.0
|
|
pair_coeff 8 8 1.0 1.0
|
|
pair_coeff 9 9 1.0 1.0
|
|
pair_coeff 10 10 1.0 1.0
|
|
pair_coeff 11 11 1.0 1.0
|
|
pair_coeff 12 12 1.0 1.0
|
|
pair_coeff 13 13 1.0 1.0
|
|
pair_coeff 14 14 1.0 1.0
|
|
pair_coeff 15 15 1.0 1.0
|
|
pair_coeff 16 16 1.0 1.0
|
|
pair_coeff 17 17 1.0 1.0
|
|
pair_coeff 18 18 1.0 1.0
|
|
pair_coeff 19 19 1.0 1.0
|
|
pair_coeff 20 20 1.0 1.0
|
|
pair_coeff 21 21 1.0 1.0
|
|
pair_coeff 22 22 1.0 1.0
|
|
pair_coeff 23 23 1.0 1.0
|
|
pair_coeff 24 24 1.0 1.0
|
|
pair_coeff 25 25 1.0 1.0
|
|
pair_coeff 26 26 1.0 1.0
|
|
pair_coeff 27 27 1.0 1.0
|
|
pair_coeff 28 28 1.0 1.0
|
|
pair_coeff 29 29 1.0 1.0
|
|
pair_coeff 30 30 1.0 1.0
|
|
pair_coeff 31 31 1.0 1.0
|
|
pair_coeff 32 32 1.0 1.0
|
|
pair_coeff 33 33 1.0 1.0
|
|
pair_coeff 34 34 1.0 1.0
|
|
pair_coeff 35 35 1.0 1.0
|
|
pair_coeff 36 36 1.0 1.0
|
|
pair_coeff 37 37 1.0 1.0
|
|
pair_coeff 38 38 1.0 1.0
|
|
pair_coeff 39 39 1.0 1.0
|
|
pair_coeff 40 40 1.0 1.0
|
|
pair_coeff 41 41 1.0 1.0
|
|
pair_coeff 42 42 1.0 1.0
|
|
pair_coeff 43 43 1.0 1.0
|
|
pair_coeff 44 44 1.0 1.0
|
|
pair_coeff 45 45 1.0 1.0
|
|
pair_coeff 46 46 1.0 1.0
|
|
pair_coeff 47 47 1.0 1.0
|
|
pair_coeff 48 48 1.0 1.0
|
|
pair_coeff 49 49 1.0 1.0
|
|
pair_coeff 50 50 1.0 1.0
|
|
pair_coeff 51 51 1.0 1.0
|
|
pair_coeff 52 52 1.0 1.0
|
|
pair_coeff 53 53 1.0 1.0
|
|
pair_coeff 54 54 1.0 1.0
|
|
pair_coeff 55 55 1.0 1.0
|
|
pair_coeff 56 56 1.0 1.0
|
|
pair_coeff 57 57 1.0 1.0
|
|
pair_coeff 58 58 1.0 1.0
|
|
pair_coeff 59 59 1.0 1.0
|
|
pair_coeff 60 60 1.0 1.0
|
|
pair_coeff 61 61 1.0 1.0
|
|
pair_coeff 62 62 1.0 1.0
|
|
pair_coeff 63 63 1.0 1.0
|
|
pair_coeff 64 64 1.0 1.0
|
|
pair_coeff 65 65 1.0 1.0
|
|
pair_coeff 66 66 1.0 1.0
|
|
pair_coeff 67 67 1.0 1.0
|
|
pair_coeff 68 68 1.0 1.0
|
|
pair_coeff 69 69 1.0 1.0
|
|
pair_coeff 70 70 1.0 1.0
|
|
pair_coeff 71 71 1.0 1.0
|
|
pair_coeff 72 72 1.0 1.0
|
|
pair_coeff 73 73 1.0 1.0
|
|
pair_coeff 74 74 1.0 1.0
|
|
pair_coeff 75 75 1.0 1.0
|
|
pair_coeff 76 76 1.0 1.0
|
|
pair_coeff 77 77 1.0 1.0
|
|
pair_coeff 78 78 1.0 1.0
|
|
pair_coeff 79 79 1.0 1.0
|
|
pair_coeff 80 80 1.0 1.0
|
|
pair_coeff 81 81 1.0 1.0
|
|
pair_coeff 82 82 1.0 1.0
|
|
pair_coeff 83 83 1.0 1.0
|
|
pair_coeff 84 84 1.0 1.0
|
|
pair_coeff 85 85 1.0 1.0
|
|
pair_coeff 86 86 1.0 1.0
|
|
pair_coeff 87 87 1.0 1.0
|
|
pair_coeff 88 88 1.0 1.0
|
|
pair_coeff 89 89 1.0 1.0
|
|
pair_coeff 90 90 1.0 1.0
|
|
pair_coeff 91 91 1.0 1.0
|
|
pair_coeff 92 92 1.0 1.0
|
|
pair_coeff 93 93 1.0 1.0
|
|
pair_coeff 94 94 1.0 1.0
|
|
pair_coeff 95 95 1.0 1.0
|
|
pair_coeff 96 96 1.0 1.0
|
|
pair_coeff 97 97 1.0 1.0
|
|
pair_coeff 98 98 1.0 1.0
|
|
pair_coeff 99 99 1.0 1.0
|
|
pair_coeff 100 100 1.0 1.0
|
|
|
|
compute da all displace/atom
|
|
|
|
dump 1 all atom 10 dump.md
|
|
thermo 1
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Neighbor list info ...
|
|
update: every = 1 steps, delay = 0 steps, check = yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 2.8
|
|
ghost atom cutoff = 2.8
|
|
binsize = 1.4, bins = 36 36 1
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair lj/cut, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/2d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 5.579 | 5.579 | 5.579 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 9.7409971 0 9.7409971 100.09039
|
|
1 0 3.3355508 0 3.3355508 58.321366
|
|
2 0 2.7324856 0 2.7324856 54.254833
|
|
3 0 2.3687556 0 2.3687556 51.799251
|
|
4 0 2.134816 0 2.134816 50.213392
|
|
5 0 2.0006572 0 2.0006572 49.29569
|
|
6 0 1.8933407 0 1.8933407 48.557182
|
|
7 0 1.797172 0 1.797172 47.888579
|
|
8 0 1.7163422 0 1.7163422 47.32428
|
|
9 0 1.6301761 0 1.6301761 46.72974
|
|
10 0 1.5631231 0 1.5631231 46.25624
|
|
Loop time of 0.00322728 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
9.74099706856283 1.63017609698059 1.56312310919301
|
|
Force two-norm initial, final = 14568.179 864.44986
|
|
Force max component initial, final = 332.78843 286.77883
|
|
Final line search alpha, max atom move = 0.00078173611 0.22418537
|
|
Iterations, force evaluations = 10 18
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0017896 | 0.0018733 | 0.0019814 | 0.2 | 58.05
|
|
Neigh | 0.00036119 | 0.00038202 | 0.00040108 | 0.0 | 11.84
|
|
Comm | 0.00021379 | 0.00033675 | 0.00044013 | 0.0 | 10.43
|
|
Output | 0.00038048 | 0.00038645 | 0.00040136 | 0.0 | 11.97
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0002487 | | | 7.71
|
|
|
|
Nlocal: 625 ave 631 max 622 min
|
|
Histogram: 1 1 1 0 0 0 0 0 0 1
|
|
Nghost: 275.75 ave 279 max 270 min
|
|
Histogram: 1 0 0 0 0 0 0 2 0 1
|
|
Neighs: 6813.5 ave 6883 max 6782 min
|
|
Histogram: 2 1 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 27254
|
|
Ave neighs/atom = 10.9016
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
10 0 11.773096 0 11.773096 112.06701
|
|
11 0 4.7681217 0 4.7681217 66.919025
|
|
12 0 3.705514 0 3.705514 59.809817
|
|
13 0 2.7883969 0 2.7883969 53.532535
|
|
14 0 2.3890878 0 2.3890878 50.801456
|
|
15 0 1.6768376 0 1.6768376 45.805211
|
|
16 0 1.4915265 0 1.4915265 44.536643
|
|
17 0 1.2647086 0 1.2647086 42.928795
|
|
18 0 1.0414343 0 1.0414343 41.363384
|
|
19 0 0.89202148 0 0.89202148 40.326342
|
|
20 0 0.77185296 0 0.77185296 39.482693
|
|
Loop time of 0.00277215 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.2% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
11.773096192108 0.892021481324233 0.771852955144595
|
|
Force two-norm initial, final = 21948.025 958.37923
|
|
Force max component initial, final = 1377.4063 235.92742
|
|
Final line search alpha, max atom move = 0.00081123945 0.19139363
|
|
Iterations, force evaluations = 10 12
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.001278 | 0.0013332 | 0.0014806 | 0.2 | 48.09
|
|
Neigh | 0.00041581 | 0.00042705 | 0.00044196 | 0.0 | 15.40
|
|
Comm | 0.00018512 | 0.00034721 | 0.00041382 | 0.0 | 12.53
|
|
Output | 0.00042648 | 0.00043082 | 0.00044127 | 0.0 | 15.54
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0002339 | | | 8.44
|
|
|
|
Nlocal: 625 ave 632 max 618 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
Nghost: 277.5 ave 284 max 272 min
|
|
Histogram: 1 0 1 0 0 1 0 0 0 1
|
|
Neighs: 6824.75 ave 6917 max 6741 min
|
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
|
|
|
Total # of neighbors = 27299
|
|
Ave neighs/atom = 10.9196
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
20 0 10.371546 0 10.371546 102.42112
|
|
21 0 4.8442978 0 4.8442978 66.826797
|
|
22 0 2.9082505 0 2.9082505 53.939662
|
|
23 0 2.3385439 0 2.3385439 50.037876
|
|
24 0 1.9650112 0 1.9650112 47.475719
|
|
25 0 1.572185 0 1.572185 44.739012
|
|
26 0 1.2943671 0 1.2943671 42.820906
|
|
27 0 1.0333166 0 1.0333166 40.987191
|
|
28 0 0.89337492 0 0.89337492 40.019185
|
|
29 0 0.69790789 0 0.69790789 38.630861
|
|
30 0 0.50215051 0 0.50215051 37.276842
|
|
Loop time of 0.00273675 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
10.3715456283885 0.697907894425545 0.502150514350336
|
|
Force two-norm initial, final = 20516.398 938.28719
|
|
Force max component initial, final = 1797.1506 234.93321
|
|
Final line search alpha, max atom move = 0.00030244236 0.071053756
|
|
Iterations, force evaluations = 10 10
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0011622 | 0.0012343 | 0.0013955 | 0.3 | 45.10
|
|
Neigh | 0.00049945 | 0.00050808 | 0.00051614 | 0.0 | 18.57
|
|
Comm | 0.00014113 | 0.00031226 | 0.00039329 | 0.0 | 11.41
|
|
Output | 0.00041573 | 0.00042035 | 0.00043117 | 0.0 | 15.36
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0002617 | | | 9.56
|
|
|
|
Nlocal: 625 ave 634 max 617 min
|
|
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
Nghost: 279.5 ave 289 max 271 min
|
|
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
Neighs: 6860 ave 6981 max 6732 min
|
|
Histogram: 1 0 1 0 0 0 0 0 1 1
|
|
|
|
Total # of neighbors = 27440
|
|
Ave neighs/atom = 10.976
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
30 0 7.3925721 0 7.3925721 81.993572
|
|
31 0 4.047956 0 4.047956 60.481249
|
|
32 0 1.7703108 0 1.7703108 45.373196
|
|
33 0 1.1099721 0 1.1099721 40.794199
|
|
34 0 0.61865277 0 0.61865277 37.383149
|
|
35 0 0.38234446 0 0.38234446 35.727528
|
|
36 0 0.23787399 0 0.23787399 34.711563
|
|
37 0 0.13582224 0 0.13582224 33.988018
|
|
38 0 0.043759025 0 0.043759025 33.335626
|
|
39 0 -0.040434128 0 -0.040434128 32.740143
|
|
40 0 -0.13348082 0 -0.13348082 32.082949
|
|
Loop time of 0.00210903 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
7.39257209658891 -0.040434128309597 -0.13348081764875
|
|
Force two-norm initial, final = 17726.421 720.45933
|
|
Force max component initial, final = 2531.4218 372.75058
|
|
Final line search alpha, max atom move = 0.00038562359 0.14374142
|
|
Iterations, force evaluations = 10 10
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.00098315 | 0.0010441 | 0.0011726 | 0.2 | 49.51
|
|
Neigh | 0.00023255 | 0.0002434 | 0.00026303 | 0.0 | 11.54
|
|
Comm | 0.00012123 | 0.00023667 | 0.00029842 | 0.0 | 11.22
|
|
Output | 0.00038849 | 0.00039275 | 0.00040278 | 0.0 | 18.62
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0001921 | | | 9.11
|
|
|
|
Nlocal: 625 ave 634 max 620 min
|
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
|
Nghost: 281 ave 285 max 271 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
Neighs: 6874.5 ave 6985 max 6803 min
|
|
Histogram: 1 1 0 0 1 0 0 0 0 1
|
|
|
|
Total # of neighbors = 27498
|
|
Ave neighs/atom = 10.9992
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
40 0 6.264699 0 6.264699 74.458385
|
|
41 0 2.5038201 0 2.5038201 50.056622
|
|
42 0 1.0428375 0 1.0428375 40.154141
|
|
43 0 0.64694917 0 0.64694917 37.390083
|
|
44 0 0.39272163 0 0.39272163 35.616538
|
|
45 0 0.20467514 0 0.20467514 34.291956
|
|
46 0 0.04679833 0 0.04679833 33.174055
|
|
47 0 -0.14471944 0 -0.14471944 31.797809
|
|
48 0 -0.27753374 0 -0.27753374 30.848987
|
|
49 0 -0.38883793 0 -0.38883793 30.06009
|
|
50 0 -0.46951593 0 -0.46951593 29.484981
|
|
Loop time of 0.00227822 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
6.26469899560661 -0.388837930061187 -0.469515930894172
|
|
Force two-norm initial, final = 15435.422 890.22214
|
|
Force max component initial, final = 1443.5397 331.74691
|
|
Final line search alpha, max atom move = 0.00066667696 0.22116802
|
|
Iterations, force evaluations = 10 11
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.00099317 | 0.0010535 | 0.0011823 | 0.2 | 46.24
|
|
Neigh | 0.0003927 | 0.00041025 | 0.00042055 | 0.0 | 18.01
|
|
Comm | 0.00012919 | 0.00025812 | 0.00033598 | 0.0 | 11.33
|
|
Output | 0.00035966 | 0.00036339 | 0.00037277 | 0.0 | 15.95
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0001929 | | | 8.47
|
|
|
|
Nlocal: 625 ave 635 max 618 min
|
|
Histogram: 1 0 1 1 0 0 0 0 0 1
|
|
Nghost: 283 ave 287 max 273 min
|
|
Histogram: 1 0 0 0 0 0 0 0 1 2
|
|
Neighs: 6965.75 ave 7071 max 6861 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
|
|
Total # of neighbors = 27863
|
|
Ave neighs/atom = 11.1452
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
50 0 5.3286185 0 5.3286185 68.062074
|
|
51 0 3.021556 0 3.021556 53.153725
|
|
52 0 1.0055114 0 1.0055114 39.756805
|
|
53 0 0.43393757 0 0.43393757 35.732798
|
|
54 0 0.14070032 0 0.14070032 33.714107
|
|
55 0 -0.081303944 0 -0.081303944 32.131047
|
|
56 0 -0.3802005 0 -0.3802005 29.977527
|
|
57 0 -0.50042099 0 -0.50042099 29.127718
|
|
58 0 -0.59323256 0 -0.59323256 28.476805
|
|
59 0 -0.67420144 0 -0.67420144 27.904556
|
|
60 0 -0.73145141 0 -0.73145141 27.496137
|
|
Loop time of 0.00232247 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
5.32861849840696 -0.674201435040967 -0.731451414357154
|
|
Force two-norm initial, final = 14702.979 593.55344
|
|
Force max component initial, final = 2635.3986 295.69216
|
|
Final line search alpha, max atom move = 0.00048334221 0.1429205
|
|
Iterations, force evaluations = 10 13
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0010942 | 0.0011546 | 0.001312 | 0.3 | 49.71
|
|
Neigh | 0.00036815 | 0.0003764 | 0.00038369 | 0.0 | 16.21
|
|
Comm | 0.00012168 | 0.00027203 | 0.00033612 | 0.0 | 11.71
|
|
Output | 0.00033604 | 0.00033986 | 0.00034882 | 0.0 | 14.63
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0001796 | | | 7.73
|
|
|
|
Nlocal: 625 ave 630 max 617 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
Nghost: 287.25 ave 296 max 282 min
|
|
Histogram: 2 0 0 0 1 0 0 0 0 1
|
|
Neighs: 7026.75 ave 7087 max 6972 min
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
|
|
Total # of neighbors = 28107
|
|
Ave neighs/atom = 11.2428
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
60 0 4.3201327 0 4.3201327 61.227992
|
|
61 0 1.13772 0 1.13772 40.473131
|
|
62 0 0.42942709 0 0.42942709 35.630664
|
|
63 0 0.16436412 0 0.16436412 33.798458
|
|
64 0 -0.067575577 0 -0.067575577 32.160497
|
|
65 0 -0.23983734 0 -0.23983734 30.934029
|
|
66 0 -0.44624135 0 -0.44624135 29.429676
|
|
67 0 -0.5782803 0 -0.5782803 28.491261
|
|
68 0 -0.65983067 0 -0.65983067 27.907144
|
|
69 0 -0.74421855 0 -0.74421855 27.29681
|
|
70 0 -0.83264609 0 -0.83264609 26.65298
|
|
Loop time of 0.0025548 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
75.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
4.32013271101358 -0.744218553536724 -0.832646091396662
|
|
Force two-norm initial, final = 12853.95 895.72315
|
|
Force max component initial, final = 1042.7476 383.06699
|
|
Final line search alpha, max atom move = 0.00051457429 0.19711642
|
|
Iterations, force evaluations = 10 10
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0010666 | 0.0011337 | 0.0012738 | 0.2 | 44.37
|
|
Neigh | 0.00047513 | 0.00049069 | 0.00049643 | 0.0 | 19.21
|
|
Comm | 0.00012899 | 0.00025371 | 0.0003158 | 0.0 | 9.93
|
|
Output | 0.00044757 | 0.00045323 | 0.00046588 | 0.0 | 17.74
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0002235 | | | 8.75
|
|
|
|
Nlocal: 625 ave 633 max 615 min
|
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
Nghost: 286.5 ave 295 max 278 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
Neighs: 7065.5 ave 7143 max 6964 min
|
|
Histogram: 1 0 0 0 1 0 0 0 1 1
|
|
|
|
Total # of neighbors = 28262
|
|
Ave neighs/atom = 11.3048
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
70 0 4.1027001 0 4.1027001 59.943848
|
|
71 0 1.3255214 0 1.3255214 41.805213
|
|
72 0 0.24692256 0 0.24692256 34.448216
|
|
73 0 0.0098352951 0 0.0098352951 32.810496
|
|
74 0 -0.3094915 0 -0.3094915 30.530492
|
|
75 0 -0.45874068 0 -0.45874068 29.473946
|
|
76 0 -0.61731472 0 -0.61731472 28.331677
|
|
77 0 -0.729412 0 -0.729412 27.521931
|
|
78 0 -0.82491157 0 -0.82491157 26.834494
|
|
79 0 -0.88418248 0 -0.88418248 26.406337
|
|
80 0 -0.93954772 0 -0.93954772 26.005275
|
|
Loop time of 0.00251474 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
93.3% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
4.10270006997719 -0.884182475042921 -0.939547716396082
|
|
Force two-norm initial, final = 12386.345 490.54677
|
|
Force max component initial, final = 1247.426 211.33921
|
|
Final line search alpha, max atom move = 0.00046324789 0.097902441
|
|
Iterations, force evaluations = 10 10
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0010216 | 0.0010755 | 0.0012182 | 0.3 | 42.77
|
|
Neigh | 0.000441 | 0.0004581 | 0.00047566 | 0.0 | 18.22
|
|
Comm | 0.00014149 | 0.00027381 | 0.0003301 | 0.0 | 10.89
|
|
Output | 0.00049996 | 0.00050421 | 0.00051469 | 0.0 | 20.05
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0002031 | | | 8.08
|
|
|
|
Nlocal: 625 ave 631 max 619 min
|
|
Histogram: 1 0 0 0 1 1 0 0 0 1
|
|
Nghost: 288.25 ave 292 max 280 min
|
|
Histogram: 1 0 0 0 0 0 0 0 1 2
|
|
Neighs: 7089.25 ave 7162 max 7045 min
|
|
Histogram: 1 1 0 1 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 28357
|
|
Ave neighs/atom = 11.3428
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
80 0 4.4182369 0 4.4182369 61.9758
|
|
81 0 1.3460978 0 1.3460978 41.899984
|
|
82 0 0.42048324 0 0.42048324 35.602926
|
|
83 0 0.14929016 0 0.14929016 33.733299
|
|
84 0 -0.15701318 0 -0.15701318 31.562945
|
|
85 0 -0.37015157 0 -0.37015157 30.032678
|
|
86 0 -0.58021433 0 -0.58021433 28.524102
|
|
87 0 -0.74017277 0 -0.74017277 27.362164
|
|
88 0 -0.86555614 0 -0.86555614 26.448939
|
|
89 0 -0.94775875 0 -0.94775875 25.853462
|
|
90 0 -1.0120454 0 -1.0120454 25.384304
|
|
Loop time of 0.0020232 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
4.41823692735173 -0.947758749281522 -1.0120454348189
|
|
Force two-norm initial, final = 12787.468 468.25151
|
|
Force max component initial, final = 1197.1541 191.22131
|
|
Final line search alpha, max atom move = 0.00076856862 0.1469667
|
|
Iterations, force evaluations = 10 10
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.00088802 | 0.00094794 | 0.001097 | 0.0 | 46.85
|
|
Neigh | 0.0002582 | 0.00026401 | 0.00027451 | 0.0 | 13.05
|
|
Comm | 9.5831e-05 | 0.00023936 | 0.00029881 | 0.0 | 11.83
|
|
Output | 0.00039293 | 0.00039697 | 0.00040724 | 0.0 | 19.62
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0001749 | | | 8.65
|
|
|
|
Nlocal: 625 ave 631 max 618 min
|
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
|
Nghost: 289 ave 295 max 283 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
Neighs: 7111.25 ave 7186 max 7068 min
|
|
Histogram: 2 0 0 0 1 0 0 0 0 1
|
|
|
|
Total # of neighbors = 28445
|
|
Ave neighs/atom = 11.378
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
90 0 3.7241891 0 3.7241891 57.231537
|
|
91 0 0.8795506 0 0.8795506 38.586897
|
|
92 0 -0.073372372 0 -0.073372372 32.010412
|
|
93 0 -0.40269098 0 -0.40269098 29.680087
|
|
94 0 -0.62612704 0 -0.62612704 28.080518
|
|
95 0 -0.7795065 0 -0.7795065 26.945147
|
|
96 0 -0.90549811 0 -0.90549811 26.020943
|
|
97 0 -0.9819876 0 -0.9819876 25.484517
|
|
98 0 -1.0396046 0 -1.0396046 25.06675
|
|
99 0 -1.0820872 0 -1.0820872 24.75025
|
|
100 0 -1.1520104 0 -1.1520104 24.239321
|
|
Loop time of 0.00267008 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
93.1% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
3.72418912730027 -1.08208719635189 -1.15201036548328
|
|
Force two-norm initial, final = 11775.407 665.42501
|
|
Force max component initial, final = 1056.8688 156.81988
|
|
Final line search alpha, max atom move = 0.0010852543 0.17018946
|
|
Iterations, force evaluations = 10 15
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0012602 | 0.0013546 | 0.0015952 | 0.4 | 50.73
|
|
Neigh | 0.00038161 | 0.00039073 | 0.00039666 | 0.0 | 14.63
|
|
Comm | 0.00015662 | 0.00038831 | 0.00047975 | 0.0 | 14.54
|
|
Output | 0.00033977 | 0.00034416 | 0.00035385 | 0.0 | 12.89
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0001922 | | | 7.20
|
|
|
|
Nlocal: 625 ave 630 max 618 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
Nghost: 291 ave 296 max 288 min
|
|
Histogram: 2 0 0 0 0 1 0 0 0 1
|
|
Neighs: 7128 ave 7155 max 7100 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 28512
|
|
Ave neighs/atom = 11.4048
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
100 0 3.4322665 0 3.4322665 54.999623
|
|
101 0 0.76661542 0 0.76661542 37.549377
|
|
102 0 -0.28609828 0 -0.28609828 30.342184
|
|
103 0 -0.62126914 0 -0.62126914 27.930626
|
|
104 0 -0.88180831 0 -0.88180831 26.081882
|
|
105 0 -1.0082116 0 -1.0082116 25.166931
|
|
106 0 -1.1006663 0 -1.1006663 24.490316
|
|
107 0 -1.1859759 0 -1.1859759 23.867819
|
|
108 0 -1.2533054 0 -1.2533054 23.377212
|
|
109 0 -1.3114249 0 -1.3114249 22.964511
|
|
110 0 -1.3490925 0 -1.3490925 22.688638
|
|
Loop time of 0.00250582 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
3.43226647823278 -1.31142487552214 -1.34909253762821
|
|
Force two-norm initial, final = 11896.484 482.35926
|
|
Force max component initial, final = 1197.5884 90.544053
|
|
Final line search alpha, max atom move = 0.0008822525 0.079882716
|
|
Iterations, force evaluations = 10 14
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0011707 | 0.0012521 | 0.0014688 | 0.4 | 49.97
|
|
Neigh | 0.000384 | 0.00038664 | 0.0003913 | 0.0 | 15.43
|
|
Comm | 0.00013008 | 0.0003441 | 0.00042164 | 0.0 | 13.73
|
|
Output | 0.00033854 | 0.00034271 | 0.00035233 | 0.0 | 13.68
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0001803 | | | 7.19
|
|
|
|
Nlocal: 625 ave 630 max 620 min
|
|
Histogram: 1 0 1 0 0 0 0 0 1 1
|
|
Nghost: 291 ave 294 max 286 min
|
|
Histogram: 1 0 0 0 0 1 0 0 0 2
|
|
Neighs: 7130.5 ave 7160 max 7098 min
|
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
|
|
|
Total # of neighbors = 28522
|
|
Ave neighs/atom = 11.4088
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
110 0 3.3044635 0 3.3044635 54.286505
|
|
111 0 0.47246115 0 0.47246115 35.661419
|
|
112 0 0.00075654762 0 0.00075654762 32.438589
|
|
113 0 -0.3161964 0 -0.3161964 30.236884
|
|
114 0 -0.55479484 0 -0.55479484 28.537343
|
|
115 0 -0.76054817 0 -0.76054817 27.066074
|
|
116 0 -0.93021121 0 -0.93021121 25.837462
|
|
117 0 -1.0526258 0 -1.0526258 24.929665
|
|
118 0 -1.1670611 0 -1.1670611 24.095072
|
|
119 0 -1.2507654 0 -1.2507654 23.477199
|
|
120 0 -1.2978874 0 -1.2978874 23.139403
|
|
Loop time of 0.00246572 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
3.30446351406261 -1.25076543618305 -1.29788737165453
|
|
Force two-norm initial, final = 11123.312 625.62292
|
|
Force max component initial, final = 894.17141 220.4069
|
|
Final line search alpha, max atom move = 0.000569832 0.12559491
|
|
Iterations, force evaluations = 10 11
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0010634 | 0.0011467 | 0.0013417 | 0.3 | 46.51
|
|
Neigh | 0.00044929 | 0.00045222 | 0.00045592 | 0.0 | 18.34
|
|
Comm | 0.00012365 | 0.00031489 | 0.00039652 | 0.0 | 12.77
|
|
Output | 0.00034516 | 0.00034972 | 0.0003608 | 0.0 | 14.18
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0002021 | | | 8.20
|
|
|
|
Nlocal: 625 ave 630 max 620 min
|
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
|
Nghost: 294.25 ave 299 max 292 min
|
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
Neighs: 7171.75 ave 7249 max 7125 min
|
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 28687
|
|
Ave neighs/atom = 11.4748
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
120 0 2.7953084 0 2.7953084 50.579922
|
|
121 0 0.1733293 0 0.1733293 33.363584
|
|
122 0 -0.54674726 0 -0.54674726 28.378148
|
|
123 0 -0.83320417 0 -0.83320417 26.311715
|
|
124 0 -1.0230434 0 -1.0230434 24.960454
|
|
125 0 -1.1355287 0 -1.1355287 24.123681
|
|
126 0 -1.2330106 0 -1.2330106 23.397126
|
|
127 0 -1.3247468 0 -1.3247468 22.737206
|
|
128 0 -1.3765033 0 -1.3765033 22.360383
|
|
129 0 -1.4186795 0 -1.4186795 22.044055
|
|
130 0 -1.4613098 0 -1.4613098 21.728406
|
|
Loop time of 0.0021572 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.79530836295999 -1.41867946593213 -1.4613097712066
|
|
Force two-norm initial, final = 11010.592 389.82217
|
|
Force max component initial, final = 959.52848 73.083461
|
|
Final line search alpha, max atom move = 0.00054966421 0.040171363
|
|
Iterations, force evaluations = 10 11
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.00092053 | 0.00098808 | 0.0011598 | 0.0 | 45.80
|
|
Neigh | 0.00037074 | 0.00038804 | 0.00040558 | 0.0 | 17.99
|
|
Comm | 0.00010592 | 0.00026115 | 0.00033017 | 0.0 | 12.11
|
|
Output | 0.00034334 | 0.0003475 | 0.00035684 | 0.0 | 16.11
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0001724 | | | 7.99
|
|
|
|
Nlocal: 625 ave 634 max 619 min
|
|
Histogram: 1 0 1 0 1 0 0 0 0 1
|
|
Nghost: 295 ave 298 max 292 min
|
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
Neighs: 7183.25 ave 7268 max 7137 min
|
|
Histogram: 2 0 0 1 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 28733
|
|
Ave neighs/atom = 11.4932
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
130 0 2.9519449 0 2.9519449 51.87995
|
|
131 0 0.37489536 0 0.37489536 34.901885
|
|
132 0 -0.26834507 0 -0.26834507 30.485506
|
|
133 0 -0.5281564 0 -0.5281564 28.674805
|
|
134 0 -0.79290492 0 -0.79290492 26.775015
|
|
135 0 -0.94021632 0 -0.94021632 25.710135
|
|
136 0 -1.083902 0 -1.083902 24.663983
|
|
137 0 -1.1982032 0 -1.1982032 23.831959
|
|
138 0 -1.265236 0 -1.265236 23.336696
|
|
139 0 -1.3198855 0 -1.3198855 22.938667
|
|
140 0 -1.3660395 0 -1.3660395 22.598393
|
|
Loop time of 0.00302938 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.95194490252376 -1.31988550756329 -1.36603947372747
|
|
Force two-norm initial, final = 10413.8 598.28799
|
|
Force max component initial, final = 888.86623 218.13343
|
|
Final line search alpha, max atom move = 0.00080618557 0.17585603
|
|
Iterations, force evaluations = 10 11
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0012113 | 0.0013169 | 0.0015987 | 0.4 | 43.47
|
|
Neigh | 0.00053158 | 0.00055891 | 0.0006012 | 0.0 | 18.45
|
|
Comm | 0.00015032 | 0.00047396 | 0.00060788 | 0.0 | 15.65
|
|
Output | 0.00043355 | 0.00043902 | 0.00045185 | 0.0 | 14.49
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0002406 | | | 7.94
|
|
|
|
Nlocal: 625 ave 635 max 618 min
|
|
Histogram: 1 0 1 1 0 0 0 0 0 1
|
|
Nghost: 294 ave 301 max 287 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
Neighs: 7184.5 ave 7326 max 7114 min
|
|
Histogram: 1 1 1 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 28738
|
|
Ave neighs/atom = 11.4952
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
140 0 2.5005199 0 2.5005199 48.459791
|
|
141 0 0.37531621 0 0.37531621 34.489341
|
|
142 0 -0.53448981 0 -0.53448981 28.252847
|
|
143 0 -0.77906593 0 -0.77906593 26.533175
|
|
144 0 -0.99115346 0 -0.99115346 25.02115
|
|
145 0 -1.1576289 0 -1.1576289 23.809895
|
|
146 0 -1.3119638 0 -1.3119638 22.684702
|
|
147 0 -1.3846566 0 -1.3846566 22.155955
|
|
148 0 -1.453999 0 -1.453999 21.647861
|
|
149 0 -1.4999917 0 -1.4999917 21.31121
|
|
150 0 -1.5330286 0 -1.5330286 21.067625
|
|
Loop time of 0.00252375 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.50051987224787 -1.49999171759726 -1.53302856315424
|
|
Force two-norm initial, final = 9905.0254 498.39977
|
|
Force max component initial, final = 1104.6908 210.62131
|
|
Final line search alpha, max atom move = 0.00060115328 0.12661569
|
|
Iterations, force evaluations = 10 13
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.001114 | 0.0012027 | 0.001439 | 0.4 | 47.66
|
|
Neigh | 0.00041281 | 0.00041859 | 0.00042357 | 0.0 | 16.59
|
|
Comm | 0.00013533 | 0.00037204 | 0.00045969 | 0.0 | 14.74
|
|
Output | 0.00034381 | 0.00034701 | 0.00035556 | 0.0 | 13.75
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0001834 | | | 7.27
|
|
|
|
Nlocal: 625 ave 626 max 624 min
|
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
Nghost: 297.5 ave 302 max 295 min
|
|
Histogram: 1 1 1 0 0 0 0 0 0 1
|
|
Neighs: 7225.25 ave 7274 max 7166 min
|
|
Histogram: 1 0 1 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 28901
|
|
Ave neighs/atom = 11.5604
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
150 0 2.164026 0 2.164026 46.2143
|
|
151 0 0.78484652 0 0.78484652 37.201016
|
|
152 0 -0.53220147 0 -0.53220147 28.31039
|
|
153 0 -0.76945657 0 -0.76945657 26.654813
|
|
154 0 -0.97389355 0 -0.97389355 25.172631
|
|
155 0 -1.1121323 0 -1.1121323 24.176118
|
|
156 0 -1.2538928 0 -1.2538928 23.119317
|
|
157 0 -1.3665188 0 -1.3665188 22.292607
|
|
158 0 -1.4259149 0 -1.4259149 21.867054
|
|
159 0 -1.481832 0 -1.481832 21.45175
|
|
160 0 -1.520998 0 -1.520998 21.161041
|
|
Loop time of 0.00257475 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.16402596912295 -1.48183195746437 -1.5209980461186
|
|
Force two-norm initial, final = 9830.6663 550.86205
|
|
Force max component initial, final = 1986.2987 230.36236
|
|
Final line search alpha, max atom move = 0.00092437588 0.21294141
|
|
Iterations, force evaluations = 10 14
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0011793 | 0.0012738 | 0.0015353 | 0.4 | 49.47
|
|
Neigh | 0.00037912 | 0.0003837 | 0.00039111 | 0.0 | 14.90
|
|
Comm | 0.000129 | 0.00038598 | 0.00048241 | 0.0 | 14.99
|
|
Output | 0.00035209 | 0.00035469 | 0.00036236 | 0.0 | 13.78
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0001766 | | | 6.86
|
|
|
|
Nlocal: 625 ave 626 max 624 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Nghost: 295 ave 298 max 292 min
|
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
|
Neighs: 7222.75 ave 7330 max 7143 min
|
|
Histogram: 1 1 0 0 0 1 0 0 0 1
|
|
|
|
Total # of neighbors = 28891
|
|
Ave neighs/atom = 11.5564
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
160 0 2.0266024 0 2.0266024 45.112393
|
|
161 0 -0.19459866 0 -0.19459866 30.473894
|
|
162 0 -0.77589469 0 -0.77589469 26.429378
|
|
163 0 -0.99215865 0 -0.99215865 24.924626
|
|
164 0 -1.1752634 0 -1.1752634 23.599505
|
|
165 0 -1.3315633 0 -1.3315633 22.455601
|
|
166 0 -1.4420228 0 -1.4420228 21.628144
|
|
167 0 -1.5193174 0 -1.5193174 21.060623
|
|
168 0 -1.5623537 0 -1.5623537 20.734753
|
|
169 0 -1.6121094 0 -1.6121094 20.353819
|
|
170 0 -1.6484102 0 -1.6484102 20.091949
|
|
Loop time of 0.00234185 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
94.4% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.02660237714753 -1.61210944457672 -1.64841021879522
|
|
Force two-norm initial, final = 9689.5665 423.95592
|
|
Force max component initial, final = 848.08631 99.474892
|
|
Final line search alpha, max atom move = 0.00035442791 0.035256678
|
|
Iterations, force evaluations = 10 12
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0010132 | 0.0010997 | 0.0013202 | 0.4 | 46.96
|
|
Neigh | 0.00038145 | 0.00038555 | 0.00038915 | 0.0 | 16.46
|
|
Comm | 0.0001171 | 0.00033735 | 0.00042801 | 0.0 | 14.41
|
|
Output | 0.00034382 | 0.00034694 | 0.00035532 | 0.0 | 14.81
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0001723 | | | 7.36
|
|
|
|
Nlocal: 625 ave 630 max 620 min
|
|
Histogram: 1 0 0 0 1 0 1 0 0 1
|
|
Nghost: 296 ave 301 max 293 min
|
|
Histogram: 1 1 0 1 0 0 0 0 0 1
|
|
Neighs: 7218.25 ave 7302 max 7142 min
|
|
Histogram: 1 0 0 0 2 0 0 0 0 1
|
|
|
|
Total # of neighbors = 28873
|
|
Ave neighs/atom = 11.5492
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
170 0 2.1800288 0 2.1800288 46.147333
|
|
171 0 0.31529446 0 0.31529446 33.909958
|
|
172 0 -0.62909716 0 -0.62909716 27.485301
|
|
173 0 -0.86300663 0 -0.86300663 25.825076
|
|
174 0 -1.0924388 0 -1.0924388 24.198631
|
|
175 0 -1.2188249 0 -1.2188249 23.269118
|
|
176 0 -1.3528349 0 -1.3528349 22.287165
|
|
177 0 -1.4262852 0 -1.4262852 21.752726
|
|
178 0 -1.47922 0 -1.47922 21.355371
|
|
179 0 -1.52891 0 -1.52891 20.984916
|
|
180 0 -1.5725581 0 -1.5725581 20.669571
|
|
Loop time of 0.025541 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
75.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.18002878648536 -1.52890998270094 -1.57255807094583
|
|
Force two-norm initial, final = 9742.4262 431.22925
|
|
Force max component initial, final = 1279.3763 95.938815
|
|
Final line search alpha, max atom move = 0.00040244283 0.038609888
|
|
Iterations, force evaluations = 10 11
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0010228 | 0.0011043 | 0.0013209 | 0.4 | 4.32
|
|
Neigh | 0.00042417 | 0.00042905 | 0.00043965 | 0.0 | 1.68
|
|
Comm | 0.00013664 | 0.0003482 | 0.00043277 | 0.0 | 1.36
|
|
Output | 0.0004693 | 0.0062174 | 0.023459 | 12.6 | 24.34
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.01744 | | | 68.29
|
|
|
|
Nlocal: 625 ave 630 max 621 min
|
|
Histogram: 1 0 0 1 1 0 0 0 0 1
|
|
Nghost: 296.25 ave 300 max 292 min
|
|
Histogram: 1 0 0 0 0 1 1 0 0 1
|
|
Neighs: 7233.75 ave 7257 max 7200 min
|
|
Histogram: 1 0 0 0 0 1 0 0 1 1
|
|
|
|
Total # of neighbors = 28935
|
|
Ave neighs/atom = 11.574
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
180 0 2.0140541 0 2.0140541 44.913647
|
|
181 0 -0.00068324159 0 -0.00068324159 31.656315
|
|
182 0 -0.5704119 0 -0.5704119 27.771485
|
|
183 0 -0.804924 0 -0.804924 26.141306
|
|
184 0 -1.1097361 0 -1.1097361 23.967447
|
|
185 0 -1.2431187 0 -1.2431187 23.017777
|
|
186 0 -1.3941781 0 -1.3941781 21.903856
|
|
187 0 -1.4668844 0 -1.4668844 21.366317
|
|
188 0 -1.566908 0 -1.566908 20.618083
|
|
189 0 -1.627155 0 -1.627155 20.17678
|
|
190 0 -1.6669761 0 -1.6669761 19.874967
|
|
Loop time of 0.00239791 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
94.3% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
2.01405412967428 -1.62715495404855 -1.66697608066694
|
|
Force two-norm initial, final = 9805.7084 443.48997
|
|
Force max component initial, final = 1079.8915 143.38487
|
|
Final line search alpha, max atom move = 0.00091262305 0.13085634
|
|
Iterations, force evaluations = 10 10
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0010046 | 0.001082 | 0.0013076 | 0.4 | 45.12
|
|
Neigh | 0.00031179 | 0.00031432 | 0.0003217 | 0.0 | 13.11
|
|
Comm | 0.00011091 | 0.00034392 | 0.0004236 | 0.0 | 14.34
|
|
Output | 0.00046059 | 0.00046319 | 0.00047024 | 0.0 | 19.32
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0001945 | | | 8.11
|
|
|
|
Nlocal: 625 ave 625 max 625 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 297.25 ave 299 max 296 min
|
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
|
Neighs: 7221.25 ave 7268 max 7160 min
|
|
Histogram: 1 0 0 1 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 28885
|
|
Ave neighs/atom = 11.554
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
minimize 0.001 0.001 10 1000
|
|
Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
190 0 1.631462 0 1.631462 42.243398
|
|
191 0 -0.18357811 0 -0.18357811 30.266784
|
|
192 0 -0.96402063 0 -0.96402063 24.886724
|
|
193 0 -1.1564717 0 -1.1564717 23.529295
|
|
194 0 -1.3259777 0 -1.3259777 22.282185
|
|
195 0 -1.4555688 0 -1.4555688 21.349356
|
|
196 0 -1.530397 0 -1.530397 20.788432
|
|
197 0 -1.6032507 0 -1.6032507 20.251484
|
|
198 0 -1.6539802 0 -1.6539802 19.874889
|
|
199 0 -1.699417 0 -1.699417 19.530986
|
|
200 0 -1.7357247 0 -1.7357247 19.267467
|
|
Loop time of 0.00323117 on 4 procs for 10 steps with 2500 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
1.63146203700577 -1.69941698134501 -1.73572465139308
|
|
Force two-norm initial, final = 8884.86 460.8284
|
|
Force max component initial, final = 1035.2478 175.78929
|
|
Final line search alpha, max atom move = 0.00054669585 0.096103277
|
|
Iterations, force evaluations = 10 13
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0014457 | 0.0015648 | 0.0018862 | 0.5 | 48.43
|
|
Neigh | 0.00049853 | 0.00050915 | 0.00051494 | 0.0 | 15.76
|
|
Comm | 0.00016409 | 0.000491 | 0.0006104 | 0.0 | 15.20
|
|
Output | 0.00043489 | 0.0004401 | 0.00045239 | 0.0 | 13.62
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.0002261 | | | 7.00
|
|
|
|
Nlocal: 625 ave 631 max 622 min
|
|
Histogram: 1 1 1 0 0 0 0 0 0 1
|
|
Nghost: 295.25 ave 303 max 288 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
Neighs: 7236.25 ave 7363 max 7170 min
|
|
Histogram: 2 0 0 1 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 28945
|
|
Ave neighs/atom = 11.578
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|