#-------------------------------------------------------------------------------
# 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 = 0.0384 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25521026
grid = 36 27 60
stencil order = 5
estimated absolute RMS force accuracy = 0.0036490772
estimated relative force accuracy = 1.0989088e-05
using double precision KISS FFT
3d grid and FFT values/proc = 7000 2016
generated 0 of 28 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 = 7 5 14
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) = 13.22 | 13.51 | 13.9 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
0 463.54346 3438.8716 18090.646 142465.1 1.3194986 -17823.924 -17436.52 -19011.494 433.24791 606.65955 21.091166 -293090.21 45.402 32.1502 97.6 1.5707963 1.5707963 1.5707963 -1.0231815e-12 2.2168933e-12 -8.5265128e-13
20 1376.1253 2135.7047 -6862.6386 142465.1 1.3194986 6876.8878 6932.8614 6778.1664 -131.54419 -31.069586 405.03458 -303312.34 45.402 32.1502 97.6 1.5707963 1.5707963 1.5707963 1.0267343e-12 -4.3343107e-13 -1.0089707e-12
Loop time of 0.820357 on 32 procs for 20 steps with 12250 atoms
98.8% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-293090.207303349 -303109.7097438 -303312.339222732
Force two-norm initial, final = 3438.8716 2135.7047
Force max component initial, final = 463.54346 1376.1253
Final line search alpha, max atom move = 0.00031679969 0.43595605
Iterations, force evaluations = 20 91
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37484 | 0.47296 | 0.58772 | 9.8 | 57.65
Bond | 0.0012898 | 0.0017299 | 0.0021229 | 0.6 | 0.21
Kspace | 0.1495 | 0.26526 | 0.36535 | 13.3 | 32.33
Neigh | 0.019645 | 0.019774 | 0.019948 | 0.1 | 2.41
Comm | 0.047586 | 0.051418 | 0.053952 | 0.9 | 6.27
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.009215 | | | 1.12
Nlocal: 382.812 ave 444 max 326 min
Histogram: 5 2 3 4 2 1 5 5 4 1
Nghost: 7268.06 ave 7973 max 6427 min
Histogram: 4 0 4 0 8 1 7 0 0 8
Neighs: 190413 ave 235096 max 144268 min
Histogram: 4 3 6 2 1 1 0 7 4 4
Total # of neighbors = 6093224
Ave neighs/atom = 497.40604
Ave special neighs/atom = 1.7892245
Neighbor list builds = 3
Dangerous builds = 0
undump sci
log 2.3_Velocities.out