#-------------------------------------------------------------------------------
# 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
fix 2_2_fixed fixed setforce 0.0 0.0 0.0
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) = 0.25531922
grid = 27 27 72
stencil order = 5
estimated absolute RMS force accuracy = 0.0034643513
estimated relative force accuracy = 1.0432791e-05
using double precision KISS FFT
3d grid and FFT values/proc = 10000 3645
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) = 13 | 14.26 | 14.97 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 3617.5191 23252.744 75019.989 129126.99 1.4116283 -89555.276 -92435.48 -43069.21 -1377.6231 2027.0875 -2164.5707 5818.2803 32.7352 32.7352 120.5 1.5707963 1.5707963 1.5707963 -0.00032486673 0.00051021418 0.006021197
33 5774.7718 9967.9803 11300.094 129126.99 1.4116283 -12850.047 -11301.232 -9749.0021 279.65099 30.987354 -654.19048 -225796.81 32.7352 32.7352 120.5 1.5707963 1.5707963 1.5707963 -0.03567784 0.044822103 14.22045
Loop time of 2.81319 on 16 procs for 33 steps with 10468 atoms
98.8% CPU use with 16 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
5818.28031524519 -225476.562234151 -225796.809537649
Force two-norm initial, final = 23252.744 9967.9803
Force max component initial, final = 3617.5191 5774.7718
Final line search alpha, max atom move = 5.3064445e-06 0.030643506
Iterations, force evaluations = 33 202
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.42027 | 1.5205 | 2.1224 | 52.7 | 54.05
Bond | 0.00040349 | 0.0051237 | 0.0074204 | 3.8 | 0.18
Kspace | 0.3687 | 0.97456 | 2.0823 | 66.2 | 34.64
Neigh | 0.2228 | 0.2231 | 0.22341 | 0.0 | 7.93
Comm | 0.06612 | 0.074378 | 0.08118 | 1.6 | 2.64
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0.00031843 | 0.00047501 | 0.00081611 | 0.0 | 0.02
Other | | 0.01509 | | | 0.54
Nlocal: 654.25 ave 816 max 326 min
Histogram: 4 0 0 0 0 0 0 3 3 6
Nghost: 8650.06 ave 10369 max 7089 min
Histogram: 4 0 0 3 2 3 0 0 0 4
Neighs: 328314 ave 459980 max 86190 min
Histogram: 4 0 0 0 0 0 1 3 2 6
Total # of neighbors = 5253019
Ave neighs/atom = 501.81687
Ave special neighs/atom = 1.6709973
Neighbor list builds = 20
Dangerous builds = 7
undump sci
unfix 2_2_fixed
log 2.3_Velocities.out