#-------------------------------------------------------------------------------
# Stage 2.2: Minimization
#-------------------------------------------------------------------------------
min_style cg
min_modify dmax 0.05 line fast
reset_timestep 0
thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888)
dump sci all custom 1000 2.2.xyz id mol type q xs ys zs
thermo 100
minimize 0.0 1.0 1000 10000
PPPM initialization ...
WARNING: System is not charge neutral, net charge = 0.0366 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25483338
grid = 32 36 50
stencil order = 5
estimated absolute RMS force accuracy = 0.0038877486
estimated relative force accuracy = 1.170784e-05
using double precision KISS FFT
3d grid and FFT values/proc = 6992 2304
generated 0 of 36 mixed pair_coeff terms from sixthpower 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 = 14
ghost atom cutoff = 14
binsize = 7, bins = 6 7 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.61 | 14.05 Mbytes
Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz
0 3278.362 13252.361 -45053.468 144621.2 1.259175 44425.827 45547.901 45186.677 -2688.1593 -1830.156 -2252.822 -264373.97 39.00424 48.916 75.8 1.5707963 1.5707963 1.5707963 -7.1622708e-12 1.3642421e-12 2.7284841e-12
100 36.59553 137.83344 -6131.2166 144621.2 1.259175 8294.8387 4898.8873 5199.9237 48.915287 -63.093303 -767.28967 -298497.25 39.00424 48.916 75.8 1.5707963 1.5707963 1.5707963 -3.126388e-12 -4.0509818e-12 -6.8922645e-13
200 32.453382 73.36845 -5169.8914 144621.2 1.259175 7529.5341 4078.7029 3901.4372 137.11374 -28.725698 -785.17726 -299054.97 39.00424 48.916 75.8 1.5707963 1.5707963 1.5707963 2.827516e-12 -1.3171686e-12 5.3468341e-13
300 19.957902 47.788256 -4482.4906 144621.2 1.259175 6886.0177 3543.2031 3018.2512 148.05606 -3.6474483 -871.95672 -299268.49 39.00424 48.916 75.8 1.5707963 1.5707963 1.5707963 -1.1666224e-12 1.9184654e-13 -1.7017499e-12
400 12.142469 34.737669 -3934.207 144621.2 1.259175 6520.5851 3014.7477 2267.2883 134.04237 -13.768169 -905.69629 -299373.21 39.00424 48.916 75.8 1.5707963 1.5707963 1.5707963 2.2728486e-12 7.4327211e-12 -2.8395064e-12
500 7.3223154 22.033078 -3618.9908 144621.2 1.259175 6336.1681 2742.7853 1778.019 110.90352 -41.02675 -933.80081 -299440.7 39.00424 48.916 75.8 1.5707963 1.5707963 1.5707963 4.6203041e-12 3.5904613e-12 9.1437968e-13
600 3.5882452 17.052467 -3488.549 144621.2 1.259175 6250.5503 2641.9915 1573.1054 66.140498 -31.92278 -920.70357 -299471.49 39.00424 48.916 75.8 1.5707963 1.5707963 1.5707963 1.2922996e-12 -2.9363179e-12 -1.5267787e-12
700 2.8585363 15.792801 -3396.8455 144621.2 1.259175 6196.4651 2540.3793 1453.6922 53.035543 -15.364309 -932.937 -299499.89 39.00424 48.916 75.8 1.5707963 1.5707963 1.5707963 -1.8937074e-12 -2.2666313e-12 2.5028868e-12
800 2.2410154 17.444925 -3407.8886 144621.2 1.259175 6198.6592 2565.0527 1459.9537 45.800682 -10.062718 -906.22276 -299531.02 39.00424 48.916 75.8 1.5707963 1.5707963 1.5707963 1.8609558e-12 2.1103119e-12 -2.6716407e-12
900 2.1743102 14.539417 -3416.4723 144621.2 1.259175 6219.722 2582.3546 1447.3404 22.078889 -0.35493512 -928.17135 -299562.41 39.00424 48.916 75.8 1.5707963 1.5707963 1.5707963 -9.0660812e-13 -8.6802787e-13 -1.1475265e-12
1000 1.2639432 13.254634 -3479.5046 144621.2 1.259175 6267.3786 2648.8333 1522.3019 16.631303 -1.4678249 -924.67467 -299580.56 39.00424 48.916 75.8 1.5707963 1.5707963 1.5707963 1.2241319e-12 -3.2196468e-12 3.4194869e-13
Loop time of 16.5354 on 32 procs for 1000 steps with 12941 atoms
98.9% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-264373.968108593 -299580.426535566 -299580.560670646
Force two-norm initial, final = 13252.361 13.254634
Force max component initial, final = 3278.362 1.2639432
Final line search alpha, max atom move = 0.0018883228 0.0023867326
Iterations, force evaluations = 1000 1714
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.7612 | 9.9657 | 12.49 | 55.9 | 60.27
Bond | 0.028474 | 0.040479 | 0.06047 | 5.6 | 0.24
Kspace | 2.7273 | 5.278 | 8.4963 | 77.2 | 31.92
Neigh | 0.21488 | 0.21562 | 0.21631 | 0.1 | 1.30
Comm | 0.8576 | 0.88893 | 0.9254 | 2.2 | 5.38
Output | 0.0071944 | 0.0072029 | 0.0073493 | 0.0 | 0.04
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.1395 | | | 0.84
Nlocal: 404.406 ave 478 max 321 min
Histogram: 1 7 6 2 0 0 2 3 3 8
Nghost: 7855.31 ave 8411 max 7015 min
Histogram: 8 0 0 0 0 8 0 0 8 8
Neighs: 211236 ave 264260 max 134942 min
Histogram: 2 4 2 1 3 3 2 4 6 5
Total # of neighbors = 6759536
Ave neighs/atom = 522.3349
Ave special neighs/atom = 2.0236458
Neighbor list builds = 29
Dangerous builds = 0
undump sci
log 2.3_Velocities.out