#-------------------------------------------------------------------------------
# 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 = 0.0616 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.32489129
grid = 72 72 48
stencil order = 5
estimated absolute RMS force accuracy = 0.0034280733
estimated relative force accuracy = 1.0323541e-05
using double precision KISS FFT
3d grid and FFT values/proc = 19375 10368
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 = 11.5
ghost atom cutoff = 11.5
binsize = 5.75, bins = 14 14 8
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) = 14.62 | 14.77 | 15.06 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 4907.8825 49761.937 141343.02 278556.86 1.3074059 -140765.19 -143045.36 -140218.52 -5860.2488 4575.2089 -5286.7084 351142.55 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.5006663e-11 3.1377567e-11 1.3642421e-11
42 10638.94 19515.097 22887.281 278556.86 1.3074059 -22279.933 -23196.086 -23185.825 -663.52393 -115.06411 -625.04072 -380585.82 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.9085178e-11 -9.094947e-12 -3.623768e-12
Loop time of 4.71201 on 32 procs for 42 steps with 27300 atoms
99.1% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
351142.545833393 -380422.226711541 -380585.823144354
Force two-norm initial, final = 49761.937 19515.097
Force max component initial, final = 4907.8825 10638.94
Final line search alpha, max atom move = 4.4639975e-07 0.0047492199
Iterations, force evaluations = 42 311
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.9075 | 2.1218 | 2.3912 | 8.2 | 45.03
Bond | 0.01261 | 0.014845 | 0.017683 | 0.9 | 0.32
Kspace | 1.6832 | 1.9509 | 2.1615 | 8.5 | 41.40
Neigh | 0.34198 | 0.34234 | 0.34293 | 0.0 | 7.27
Comm | 0.235 | 0.24117 | 0.24527 | 0.7 | 5.12
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.04095 | | | 0.87
Nlocal: 853.125 ave 896 max 799 min
Histogram: 1 2 3 4 4 4 3 5 1 5
Nghost: 7272 ave 7421 max 7163 min
Histogram: 7 5 0 3 3 6 0 3 2 3
Neighs: 266269 ave 297197 max 240495 min
Histogram: 3 3 5 4 3 4 3 3 3 1
Total # of neighbors = 8520599
Ave neighs/atom = 312.10985
Ave special neighs/atom = 1.892967
Neighbor list builds = 40
Dangerous builds = 16
undump sci
log 2.3_Velocities.out