#-------------------------------------------------------------------------------
# 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 = 0.0151 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25491693
grid = 27 27 72
stencil order = 5
estimated absolute RMS force accuracy = 0.0035377437
estimated relative force accuracy = 1.065381e-05
using double precision KISS FFT
3d grid and FFT values/proc = 6400 2187
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 5 18
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) = 12.64 | 13.38 | 13.96 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
0 129.42072 3126.2056 18642.359 131377.34 1.3874487 -18432.428 -18165.938 -19328.712 -343.99542 92.952345 0.17068616 -256038.73 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 7.1054274e-13 -1.4210855e-13 -1.4424018e-12
100 44.319977 95.26108 -7394.1071 131377.34 1.3874487 7555.5683 7311.6241 7315.1288 -181.87083 -169.27233 99.621189 -267012.89 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 -1.3642421e-12 9.094947e-13 7.6916251e-13
200 9.5788416 49.078458 -7330.1731 131377.34 1.3874487 7557.6476 7279.0034 7153.8682 -209.11096 -60.841228 20.36325 -267321.34 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 1.2061463e-12 -4.6984638e-13 3.9439563e-12
300 5.0049565 36.817472 -7263.994 131377.34 1.3874487 7490.616 7169.259 7132.107 -235.44907 7.8869137 -15.484099 -267461.69 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 3.1701308e-12 7.9536377e-13 -1.5205615e-12
400 4.546457 25.886672 -7119.6261 131377.34 1.3874487 7285.9841 7090.8233 6982.071 -249.757 -6.3808878 28.55499 -267550.29 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 2.0703439e-12 6.790124e-13 4.9560356e-13
500 6.0697484 21.888164 -7089.4072 131377.34 1.3874487 7186.2781 7066.7724 7015.1711 -181.80912 46.662134 41.152353 -267611.28 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 -1.9424462e-12 -2.1249669e-12 4.544809e-12
600 1.7138515 11.859681 -7070.3828 131377.34 1.3874487 7167.4894 7038.0715 7005.5876 -179.25298 111.65717 43.608153 -267643.8 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 -3.1241676e-12 -3.2063241e-13 1.0818013e-12
700 2.5988526 13.666733 -6993.1273 131377.34 1.3874487 7104.321 6949.4982 6925.5628 -187.57994 121.36178 29.931385 -267655.43 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 1.0280665e-13 2.5770497e-12 6.6080474e-13
800 2.84397 12.600787 -6946.5831 131377.34 1.3874487 7050.3499 6918.4329 6870.9666 -188.94112 123.81951 -6.9223953 -267670.28 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 -2.7400304e-13 -2.1646018e-12 1.8245405e-12
900 1.5856886 9.1643854 -6933.1359 131377.34 1.3874487 7057.8077 6908.6144 6832.9857 -189.26585 127.411 20.709438 -267681.76 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 5.4989346e-13 -1.4821477e-12 -3.0232483e-12
1000 1.2664518 7.9760153 -6899.2736 131377.34 1.3874487 7026.678 6888.407 6782.7358 -176.40571 133.36556 26.187807 -267684.04 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 1.1368684e-13 -2.5512925e-12 -2.6663116e-12
Loop time of 14.7299 on 32 procs for 1000 steps with 10468 atoms
99.0% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-256038.734475668 -267683.984843348 -267684.041313183
Force two-norm initial, final = 3126.2056 7.9760153
Force max component initial, final = 129.42072 1.2664518
Final line search alpha, max atom move = 0.0020025297 0.0025361073
Iterations, force evaluations = 1000 1763
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.1316 | 7.6771 | 10.891 | 114.9 | 52.12
Bond | 0.0020381 | 0.026882 | 0.039191 | 8.1 | 0.18
Kspace | 2.7125 | 5.957 | 11.568 | 132.0 | 40.44
Neigh | 0.17688 | 0.17766 | 0.17919 | 0.2 | 1.21
Comm | 0.54215 | 0.74057 | 0.80844 | 10.8 | 5.03
Output | 0.0055318 | 0.005542 | 0.0057052 | 0.0 | 0.04
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.1452 | | | 0.99
Nlocal: 327.125 ave 406 max 159 min
Histogram: 4 4 0 0 0 0 4 0 6 14
Nghost: 6477.69 ave 7675 max 4397 min
Histogram: 4 4 0 0 4 4 0 0 0 16
Neighs: 160353 ave 228782 max 40796 min
Histogram: 7 1 0 0 4 0 0 0 9 11
Total # of neighbors = 5131282
Ave neighs/atom = 490.18743
Ave special neighs/atom = 1.6709973
Neighbor list builds = 27
Dangerous builds = 0
undump sci
log 2.3_Velocities.out