#-------------------------------------------------------------------------------
# Stage 1.2: 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 1.2.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) = 0.26630181
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0015512748
estimated relative force accuracy = 4.6716181e-06
using double precision KISS FFT
3d grid and FFT values/proc = 8000 3375
Generated 0 of 21 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
WARNING: Fixes cannot yet send exchange data in Kokkos communication, switching to classic exchange/border communication (src/KOKKOS/comm_kokkos.cpp:581)
Per MPI rank memory allocation (min/avg/max) = 13.72 | 13.72 | 13.72 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 23160.759 65172.74 452806.97 30476.414 1.0000099 -373177.26 -513177.9 -472065.76 83331.218 48051.603 -41267.239 89026.545 31.235943 31.235943 31.235943 1.5707963 1.5707963 1.5707963 -1.6896706e-11 -1.679723e-11 4.2543746e-12
100 30.242906 159.30751 4289.2763 30476.414 1.0000099 -473.53408 -10209.838 -2184.4565 2555.1202 3805.5598 -3314.1006 14765.149 31.235943 31.235943 31.235943 1.5707963 1.5707963 1.5707963 1.4632739e-12 3.2973624e-14 9.0594199e-13
200 33.983561 140.54638 -905.98242 30476.414 1.0000099 3169.1368 -1802.4409 1351.2514 1955.0791 1846.4691 -2191.3132 12789.834 31.235943 31.235943 31.235943 1.5707963 1.5707963 1.5707963 -7.0399242e-12 -8.6216034e-12 -1.2868234e-11
300 20.406577 75.240826 -1505.7788 30476.414 1.0000099 2719.5916 -55.886807 1853.6315 847.75661 1078.2518 -668.86349 12162.75 31.235943 31.235943 31.235943 1.5707963 1.5707963 1.5707963 -1.1233237e-11 -9.7208908e-12 -9.8699382e-12
400 7.506577 38.434527 -1269.761 30476.414 1.0000099 2043.6623 500.46461 1265.1561 452.77768 484.57946 -192.46335 11991.632 31.235943 31.235943 31.235943 1.5707963 1.5707963 1.5707963 -1.1504048e-11 1.5029838e-11 1.1592699e-11
500 5.4345361 31.791224 -1560.8655 30476.414 1.0000099 2318.5758 728.81634 1635.2043 427.23376 356.58165 -280.0594 11930.01 31.235943 31.235943 31.235943 1.5707963 1.5707963 1.5707963 1.1457724e-11 -3.6304293e-13 -4.8214766e-12
600 3.0053984 23.079396 -1728.4459 30476.414 1.0000099 2096.0971 1274.7955 1814.4453 356.28545 179.49336 -249.1075 11890.207 31.235943 31.235943 31.235943 1.5707963 1.5707963 1.5707963 4.0742687e-12 6.1814442e-13 9.4589336e-12
700 1.8612759 21.350407 -1856.2108 30476.414 1.0000099 2238.9491 1483.6916 1845.9918 211.4643 218.7216 -237.13473 11860.377 31.235943 31.235943 31.235943 1.5707963 1.5707963 1.5707963 -1.8205659e-11 -1.0680457e-11 2.6899316e-12
800 2.4931177 22.147436 -2104.2784 30476.414 1.0000099 2657.9357 1811.6868 1843.2127 65.297055 219.35861 -162.32457 11833.653 31.235943 31.235943 31.235943 1.5707963 1.5707963 1.5707963 -5.2243765e-12 6.8594574e-12 -7.1424255e-12
900 1.9312631 17.487746 -2028.1965 30476.414 1.0000099 2494.734 1783.5723 1806.2831 -105.15686 61.718975 -91.087768 11810.245 31.235943 31.235943 31.235943 1.5707963 1.5707963 1.5707963 7.6912365e-12 7.8402007e-12 1.046635e-12
1000 1.6714278 15.444574 -2004.2729 30476.414 1.0000099 2206.0515 1915.6966 1891.0707 -36.691829 128.74431 -187.05687 11792.851 31.235943 31.235943 31.235943 1.5707963 1.5707963 1.5707963 -2.1461305e-12 -9.6465058e-12 1.8254981e-11
Loop time of 6.59405 on 1 procs for 1000 steps with 1976 atoms
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
89026.5450160229 11793.0253598962 11792.8506435027
Force two-norm initial, final = 65172.74 15.444574
Force max component initial, final = 23160.759 1.6714278
Final line search alpha, max atom move = 0.0029030734 0.0048522776
Iterations, force evaluations = 1000 1810
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.67884 | 0.67884 | 0.67884 | 0.0 | 10.29
Bond | 1.0756 | 1.0756 | 1.0756 | 0.0 | 16.31
Kspace | 4.007 | 4.007 | 4.007 | 0.0 | 60.77
Neigh | 0.33826 | 0.33826 | 0.33826 | 0.0 | 5.13
Comm | 0.080338 | 0.080338 | 0.080338 | 0.0 | 1.22
Output | 0.0077711 | 0.0077711 | 0.0077711 | 0.0 | 0.12
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.4062 | | | 6.16
Nlocal: 1976 ave 1976 max 1976 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8307 ave 8307 max 8307 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 818806 ave 818806 max 818806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 818806
Ave neighs/atom = 414.37551
Ave special neighs/atom = 5.9190283
Neighbor list builds = 31
Dangerous builds = 0
undump sci
log 1.3_Velocities.out