#-------------------------------------------------------------------------------
# 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 3000 2.2.xyz id mol type q xs ys zs
thermo 100
fix 2_2_fixed fixed setforce 0.0 0.0 0.0
minimize 0.0 1.0 3000 10000
PPPM initialization ...
WARNING: System is not charge neutral, net charge = 0.0151 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25537807
grid = 30 30 64
stencil order = 5
estimated absolute RMS force accuracy = 0.0034433421
estimated relative force accuracy = 1.0369522e-05
using double precision KISS FFT
3d grid and FFT values/proc = 7260 1800
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 6 15
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) = 12.71 | 13.41 | 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 86.314748 3129.1433 16949.236 141184.09 1.4079299 -16640.115 -16344.415 -17863.177 158.83301 32.070002 -293.55833 -286872.89 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 -2.3328416e-05 -1.7555582e-06 0.00079723053
100 30.14586 100.8977 -7433.9541 141184.09 1.4079299 7397.1402 7543.2811 7361.4408 -153.25636 84.37736 -96.191162 -298063.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.9061564 -17.480394 31.603851
200 11.241133 49.791892 -7221.386 141184.09 1.4079299 7216.4736 7249.1131 7198.5713 -133.54741 115.60654 -35.077623 -298445 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 6.8144682 -18.604316 46.023797
300 5.1117738 40.786288 -6989.0949 141184.09 1.4079299 6984.0233 6970.1817 7013.0798 -25.303882 105.54756 -71.926168 -298587.96 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.5400418 0.25609264 46.360958
400 4.8007429 25.224979 -6913.7553 141184.09 1.4079299 6899.1286 6894.0843 6948.0531 49.110079 201.01376 -22.134736 -298687.77 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.2833063 -0.94576777 39.216473
500 2.7166707 19.584483 -6828.0091 141184.09 1.4079299 6798.7946 6776.2933 6908.9394 33.107474 169.00355 12.19481 -298739.74 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 9.9835596 -2.5635106 38.226283
600 1.5306757 12.251012 -6818.6135 141184.09 1.4079299 6757.897 6793.5602 6904.3833 44.736874 195.74415 19.29594 -298758.2 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.353417 -1.0848829 36.05994
700 2.4920311 14.285052 -6798.1306 141184.09 1.4079299 6724.836 6765.3587 6904.197 49.459587 161.45237 32.410122 -298774.6 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.9681686 2.1171898 27.519523
800 0.78309946 5.356378 -6802.5782 141184.09 1.4079299 6714.4789 6781.2597 6911.9961 29.518065 208.7934 39.748597 -298786.31 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 7.2801305 -1.2327304 28.480848
900 1.7311595 11.701678 -6772.8151 141184.09 1.4079299 6706.1091 6744.4164 6867.9197 19.573243 241.50657 38.652509 -298789.06 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 7.3330334 -0.84505639 23.033776
1000 1.7455366 7.4604181 -6691.2501 141184.09 1.4079299 6659.4547 6673.6444 6740.6511 26.690705 247.00127 37.301644 -298798.49 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.4637496 -3.9582394 14.667593
1100 0.62586037 3.0396193 -6677.6891 141184.09 1.4079299 6652.4599 6665.6395 6714.9679 23.663686 234.00735 36.367151 -298800.35 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.2870703 -3.1226016 14.703431
1200 3.054244 8.9191142 -6599.129 141184.09 1.4079299 6586.9687 6627.7695 6582.6487 33.525201 222.8366 30.595728 -298803.12 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.7701372 -4.3921381 16.308366
1300 0.82031647 5.7917244 -6569.1075 141184.09 1.4079299 6573.6218 6606.9742 6526.7265 33.486108 215.82661 29.337027 -298810.8 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.8612536 -3.2901315 12.292389
1400 0.69606009 5.2646963 -6563.1852 141184.09 1.4079299 6563.3045 6606.9147 6519.3365 38.730958 242.30879 16.696392 -298812.76 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.7365593 -2.0772601 11.258259
1500 1.966924 7.613647 -6523.0604 141184.09 1.4079299 6534.6614 6579.3349 6455.1847 41.700629 258.3195 18.050592 -298816.17 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.2550009 0.31392906 13.07226
1600 0.50629696 3.6456409 -6499.0455 141184.09 1.4079299 6522.9158 6566.6847 6407.536 48.190331 246.60603 5.3506253 -298819.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.1325693 -1.8512981 11.84796
1700 2.124725 7.5688506 -6443.6813 141184.09 1.4079299 6458.9943 6533.8978 6338.1518 32.711093 235.13206 -1.8260278 -298826.47 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.72987987 -4.4180176 13.536194
1800 1.3845275 7.6102032 -6425.925 141184.09 1.4079299 6414.725 6544.15 6318.9002 13.925959 228.12676 21.744243 -298831.78 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.4376071 1.0408379 7.901974
1900 0.87163204 5.0315214 -6364.9552 141184.09 1.4079299 6359.7558 6502.5034 6232.6063 20.177891 205.25252 20.303293 -298840.27 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.4619531 0.045151414 15.339519
2000 1.6657867 7.8977058 -6316.6061 141184.09 1.4079299 6338.2669 6465.1899 6146.3616 3.8743698 201.52232 27.808876 -298847.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.6073043 -0.10795728 16.513026
2100 0.31928224 2.5657952 -6294.5818 141184.09 1.4079299 6314.8172 6452.2749 6116.6535 10.52006 194.31316 23.206239 -298848.69 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.5124133 -1.1047877 16.147099
2200 0.83000253 3.9509848 -6238.8514 141184.09 1.4079299 6266.1716 6412.503 6037.8797 13.688049 186.88428 24.779578 -298849.66 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.2412087 0.0090168317 14.922443
2300 1.5239876 5.4914619 -6163.3768 141184.09 1.4079299 6217.629 6355.5734 5916.9281 22.226406 181.13049 28.004465 -298853.51 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.215115 0.11450569 11.271623
2400 1.1989875 6.7213306 -6110.464 141184.09 1.4079299 6178.7205 6317.6911 5834.9805 8.3425691 183.16236 40.324673 -298857.38 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.7051783 1.5428136 8.677117
2500 0.59578128 4.3575183 -6067.5734 141184.09 1.4079299 6148.6108 6298.7741 5755.3354 8.9319384 173.43087 34.797067 -298859.45 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.799064 0.61982107 12.77466
2600 1.9573313 10.12545 -5958.3392 141184.09 1.4079299 6079.4556 6242.8892 5552.6728 -2.807508 190.87725 23.290777 -298878.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.86379769 0.059363297 17.702723
2700 0.50959032 3.5891962 -5954.9779 141184.09 1.4079299 6073.4511 6235.1903 5556.2922 -3.7620553 193.34607 32.011763 -298880.97 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.2114015 1.2881019 15.715884
2800 0.47328792 3.3534066 -5940.117 141184.09 1.4079299 6064.0408 6218.9653 5537.3451 -4.889728 192.11468 36.04133 -298883.48 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.0054963 2.2315021 12.795116
2900 0.90264815 4.2498074 -5902.2997 141184.09 1.4079299 6039.3528 6190.8347 5476.7115 -10.627823 199.91871 35.02497 -298884.84 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.066846628 2.825953 12.714542
3000 0.26814312 1.6679768 -5899.978 141184.09 1.4079299 6036.9442 6190.5906 5472.3992 -4.0691771 190.68869 36.07653 -298885.54 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.6602424 0.66938222 9.6232069
Loop time of 46.3738 on 32 procs for 3000 steps with 10808 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 =
-286872.886379905 -298885.536180725 -298885.540088267
Force two-norm initial, final = 3129.1433 1.6679768
Force max component initial, final = 86.314748 0.26814312
Final line search alpha, max atom move = 0.0016443386 0.00044091807
Iterations, force evaluations = 3000 5268
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.9492 | 23.53 | 34.994 | 220.2 | 50.74
Bond | 0.0044828 | 0.079292 | 0.12634 | 15.7 | 0.17
Kspace | 8.0041 | 19.548 | 37.318 | 243.4 | 42.15
Neigh | 0.43527 | 0.4362 | 0.43758 | 0.1 | 0.94
Comm | 1.8279 | 2.299 | 2.4859 | 14.1 | 4.96
Output | 0.012805 | 0.012829 | 0.013265 | 0.1 | 0.03
Modify | 0.0065435 | 0.0098816 | 0.017511 | 3.1 | 0.02
Other | | 0.4591 | | | 0.99
Nlocal: 337.75 ave 441 max 160 min
Histogram: 4 4 0 0 2 2 0 4 3 13
Nghost: 6441.31 ave 8043 max 4279 min
Histogram: 4 4 0 4 3 1 1 3 0 12
Neighs: 161719 ave 243504 max 34972 min
Histogram: 8 0 0 0 1 7 0 0 2 14
Total # of neighbors = 5174997
Ave neighs/atom = 478.81171
Ave special neighs/atom = 1.6184308
Neighbor list builds = 48
Dangerous builds = 0
undump sci
unfix 2_2_fixed
log 2.3_Velocities.out