#-------------------------------------------------------------------------------
# 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 = 0.0406 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25956456
grid = 30 40 60
stencil order = 5
estimated absolute RMS force accuracy = 0.0028924598
estimated relative force accuracy = 8.7105569e-06
using double precision KISS FFT
3d grid and FFT values/proc = 8228 2400
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 = 5 7 13
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) = 13.33 | 13.87 | 14.35 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 88.839974 3233.1467 353890.36 143799.62 1.371895 -336283.66 -356525.47 -368861.97 -6909.482 2438.2743 1767.4412 -160736.69 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.032793961 0.089658291 0.33315657
100 23.901653 108.71709 329692.95 143799.62 1.371895 -312588.14 -331979.58 -344511.12 -7034.8463 2298.4019 1615.226 -172358.9 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.74453625 4.5286002 -1.5550913
200 8.3876749 52.504653 329689.17 143799.62 1.371895 -312732.54 -332052.02 -344282.94 -7120.9641 2305.2164 1647.0191 -172811.15 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.11372963 -3.1342976 -25.9313
300 8.6633615 37.125115 329797.19 143799.62 1.371895 -312873.57 -332216.93 -344301.07 -7093.5788 2389.7736 1646.7368 -172967.32 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -10.912949 -8.8110879 1.1247555
400 5.8104545 35.234599 329843.27 143799.62 1.371895 -312964.68 -332332.76 -344232.38 -7110.3564 2424.9843 1660.7585 -173074.15 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 3.4050947 4.6079925 -4.393249
500 2.981548 16.466513 329830.81 143799.62 1.371895 -312957 -332324.96 -344210.46 -7123.5749 2444.6905 1685.2995 -173125.11 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 1.2614288 -4.7582779 -2.9654559
600 3.0492694 20.030005 329930.43 143799.62 1.371895 -313092.3 -332371.69 -344327.29 -7103.757 2479.2029 1665.9529 -173150.16 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 3.3694403 3.6468054 -5.1491625
700 2.4937566 15.27002 329929.81 143799.62 1.371895 -313109.05 -332394.8 -344285.58 -7053.1543 2465.0569 1680.64 -173184.06 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -1.0357295 8.2905103 -1.300341
800 2.5099739 14.986843 329981.38 143799.62 1.371895 -313165.28 -332427.24 -344351.61 -7041.581 2476.412 1690.921 -173200.56 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 6.9366556 16.618417 4.3109895
900 2.2926877 12.159796 330050.59 143799.62 1.371895 -313240.44 -332502.7 -344408.63 -7045.3011 2479.4902 1654.0035 -173222.74 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 4.1288561 12.328077 -8.4862206
1000 1.6739581 8.9212738 330071.45 143799.62 1.371895 -313266.97 -332554.22 -344393.15 -7047.6216 2482.5292 1639.4173 -173237.33 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 3.1454908 13.012144 -2.0125127
1100 4.0891304 16.473957 330093.91 143799.62 1.371895 -313323.88 -332552.69 -344405.17 -7036.4513 2476.135 1628.6867 -173245.97 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.0561173 11.718448 -1.7965113
1200 0.92277888 7.6560295 330087.46 143799.62 1.371895 -313312.66 -332561.89 -344387.83 -7029.9086 2464.068 1628.0895 -173262.08 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 1.7849328 12.305518 -1.7073259
1300 0.20625473 2.5164741 330086.42 143799.62 1.371895 -313314.42 -332551.5 -344393.36 -7028.9402 2471.2447 1610.956 -173265.04 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.0608439 12.344305 -1.9038606
1400 0.24063812 1.957888 330088.52 143799.62 1.371895 -313310.98 -332557.53 -344397.04 -7028.2697 2471.2681 1613.5856 -173265.31 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 1.6835919 11.530424 -1.6469793
1500 1.0637043 7.4905948 330104.36 143799.62 1.371895 -313319.46 -332564.96 -344428.66 -7015.2033 2466.5282 1612.2864 -173268.06 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 1.6639103 7.0030554 -1.7756543
1600 0.27526592 1.9644667 330109.79 143799.62 1.371895 -313328.41 -332572.21 -344428.75 -7018.5147 2467.7143 1619.5722 -173270.26 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.90954371 6.0099933 -0.094105885
1673 0.096086067 0.95641315 330108.62 143799.62 1.371895 -313327.95 -332570.87 -344427.06 -7019.2463 2466.8311 1619.5185 -173270.39 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.77114728 5.2379851 -0.52431752
Loop time of 32.4663 on 32 procs for 1673 steps with 13901 atoms
98.8% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-160736.68623476 -173270.390468966 -173270.392448704
Force two-norm initial, final = 3233.1467 0.95641315
Force max component initial, final = 88.839974 0.096086067
Final line search alpha, max atom move = 0.0014000021 0.00013452069
Iterations, force evaluations = 1673 2759
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 14.486 | 17.979 | 25.08 | 89.2 | 55.38
Bond | 0.055335 | 0.068383 | 0.087365 | 3.7 | 0.21
Kspace | 5.0934 | 12.238 | 15.723 | 108.6 | 37.69
Neigh | 0.35084 | 0.35244 | 0.3533 | 0.1 | 1.09
Comm | 1.4874 | 1.5551 | 1.6416 | 3.9 | 4.79
Output | 0.0061905 | 0.0062039 | 0.0064339 | 0.1 | 0.02
Modify | 0.0042115 | 0.0075013 | 0.012408 | 2.2 | 0.02
Other | | 0.2592 | | | 0.80
Nlocal: 434.406 ave 527 max 381 min
Histogram: 8 6 9 0 1 0 0 0 0 8
Nghost: 8259.25 ave 8478 max 7947 min
Histogram: 7 1 0 0 0 0 8 7 4 5
Neighs: 243229 ave 343969 max 197690 min
Histogram: 13 7 3 1 0 0 0 0 3 5
Total # of neighbors = 7783332
Ave neighs/atom = 559.91166
Ave special neighs/atom = 1.8838932
Neighbor list builds = 40
Dangerous builds = 0
undump sci
unfix 2_2_fixed
log 2.3_Velocities.out