#-------------------------------------------------------------------------------
# Stage 2.2: Minimization
#-------------------------------------------------------------------------------
min_style cg
min_modify dmax 0.05 line quadratic
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 (src/output.cpp:903)
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 ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.26652381
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.0016375551
estimated relative force accuracy = 4.9314486e-06
using double precision KISS FFT
3d grid and FFT values/proc = 2601 576
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 = 11.5, bins = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2/coul/long/kk, perpetual
attributes: full, newton off, kokkos_device
pair build: full/bin/kk/device
stencil: full/bin/3d
bin: kk/device
Per MPI rank memory allocation (min/avg/max) = 10.61 | 10.92 | 11.12 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 8747.1009 24633.062 295472.31 15492.316 1.0000106 -292000.83 -294919.78 -299496.31 21833.304 12656.642 -6099.2082 28766.189 24.929034 24.929034 24.929034 1.5707963 1.5707963 1.5707963 -8.3559826e-12 1.0857093e-11 9.094947e-12
100 43.25502 144.70039 6707.5556 15492.316 1.0000106 -6124.2054 -8236.0385 -5762.4228 -198.5057 -1398.0432 -1039.4342 3073.508 24.929034 24.929034 24.929034 1.5707963 1.5707963 1.5707963 6.7110761e-12 1.5418777e-12 -7.1054274e-13
200 15.122845 63.916102 402.50422 15492.316 1.0000106 -276.01999 -1101.2257 169.73302 -102.3735 -413.76433 -895.70366 2529.936 24.929034 24.929034 24.929034 1.5707963 1.5707963 1.5707963 8.5478291e-12 1.4937385e-11 6.5050187e-12
300 6.8514831 36.521187 102.51045 15492.316 1.0000106 -372.33653 -319.91588 384.72107 -343.81952 -481.10416 -683.55598 2416.043 24.929034 24.929034 24.929034 1.5707963 1.5707963 1.5707963 6.4606098e-12 1.3402612e-12 1.5965007e-11
400 4.2407347 32.359349 12.144899 15492.316 1.0000106 -791.26774 193.84289 560.99016 19.547782 -149.62287 -327.15357 2354.651 24.929034 24.929034 24.929034 1.5707963 1.5707963 1.5707963 -6.0618177e-12 -4.2081894e-12 6.6631145e-12
500 3.1192114 25.959472 33.351555 15492.316 1.0000106 -40.286554 558.76215 -618.53026 -856.51633 130.77951 71.924699 2303.9439 24.929034 24.929034 24.929034 1.5707963 1.5707963 1.5707963 5.7154281e-12 -3.6822906e-12 -1.6490143e-12
600 2.2416425 19.235867 -42.067651 15492.316 1.0000106 -559.74369 583.15225 102.79439 -833.2665 -77.882173 -222.78851 2271.1704 24.929034 24.929034 24.929034 1.5707963 1.5707963 1.5707963 1.4033219e-11 -2.0493829e-11 -6.4748207e-12
700 1.5879381 14.510315 -730.75818 15492.316 1.0000106 187.97862 1151.5426 852.75332 -639.12426 -22.712245 -130.25781 2253.4566 24.929034 24.929034 24.929034 1.5707963 1.5707963 1.5707963 1.029532e-11 -7.2883921e-12 -2.0445867e-12
800 1.4768549 12.885319 -723.37407 15492.316 1.0000106 98.524272 967.81435 1103.7836 -239.98092 164.67466 -82.064145 2241.995 24.929034 24.929034 24.929034 1.5707963 1.5707963 1.5707963 8.8786756e-12 -1.4697132e-12 -4.7823967e-12
900 1.4722253 13.083768 -941.60784 15492.316 1.0000106 345.61538 1175.1933 1304.0148 -187.20566 -235.95442 -250.8072 2231.7663 24.929034 24.929034 24.929034 1.5707963 1.5707963 1.5707963 2.3119284e-12 -5.7704952e-12 7.9145579e-12
1000 1.681409 10.396776 -155.04756 15492.316 1.0000106 -360.84541 51.983729 774.00436 201.79692 171.87141 -199.01403 2222.3491 24.929034 24.929034 24.929034 1.5707963 1.5707963 1.5707963 5.3297367e-12 -7.1853634e-12 -8.2431839e-12
Loop time of 59.8459 on 3 procs for 1000 steps with 1100 atoms
66.9% CPU use with 3 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
28766.1894110631 2222.41750259416 2222.34905071368
Force two-norm initial, final = 24633.062 10.396776
Force max component initial, final = 8747.1009 1.681409
Final line search alpha, max atom move = 0.0040585583 0.0068240965
Iterations, force evaluations = 1000 1891
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.3576 | 1.7158 | 1.9916 | 20.3 | 2.87
Bond | 4.6231 | 4.8053 | 5.0369 | 7.9 | 8.03
Kspace | 50.002 | 50.098 | 50.228 | 1.3 | 83.71
Neigh | 0.53821 | 0.55341 | 0.56216 | 1.5 | 0.92
Comm | 0.37314 | 0.38374 | 0.40168 | 2.1 | 0.64
Output | 0.010357 | 0.010555 | 0.010936 | 0.3 | 0.02
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 2.279 | | | 3.81
Nlocal: 366.667 ave 455 max 320 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost: 4867.33 ave 5052 max 4574 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 171707 ave 223911 max 145420 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Total # of neighbors = 515122
Ave neighs/atom = 468.29273
Ave special neighs/atom = 5.8109091
Neighbor list builds = 28
Dangerous builds = 0
undump sci
log 2.3_Velocities.out