#-------------------------------------------------------------------------------
# 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 = 0.0406 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.26029305
grid = 30 40 60
stencil order = 5
estimated absolute RMS force accuracy = 0.0027845304
estimated relative force accuracy = 8.3855307e-06
using double precision KISS FFT
3d grid and FFT values/proc = 8228 2400
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 7 13
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) = 13.41 | 13.9 | 14.36 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 6880.0776 34783.676 108534.63 139006.3 1.4192018 -108033.14 -117040.57 -100530.16 3283.1388 3724.0596 -110.69101 -47215.446 33.78995 48.916 84.1 1.5707963 1.5707963 1.5707963 3.6379788e-12 1.7280399e-11 3.2173375e-11
64 4116.2034 7019.6885 -72.138298 139006.3 1.4192018 1214.148 -636.17581 -361.55734 91.823813 -199.77131 -1033.5096 -312400.86 33.78995 48.916 84.1 1.5707963 1.5707963 1.5707963 2.7711167e-12 2.643219e-12 -1.1368684e-13
Loop time of 4.47147 on 32 procs for 64 steps with 13901 atoms
98.7% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-47215.4463234671 -313027.924718632 -312400.858740933
Force two-norm initial, final = 34783.676 7019.6885
Force max component initial, final = 6880.0776 4116.2034
Final line search alpha, max atom move = 0.00017965487 0.739496
Iterations, force evaluations = 64 364
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8388 | 2.4418 | 3.2661 | 28.3 | 54.61
Bond | 0.0071857 | 0.0097604 | 0.013293 | 2.0 | 0.22
Kspace | 0.69091 | 1.5216 | 2.1264 | 36.0 | 34.03
Neigh | 0.2264 | 0.22776 | 0.22917 | 0.2 | 5.09
Comm | 0.22212 | 0.2339 | 0.2478 | 1.5 | 5.23
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.03669 | | | 0.82
Nlocal: 434.406 ave 506 max 366 min
Histogram: 1 4 5 7 4 1 2 0 0 8
Nghost: 8420.16 ave 8649 max 8157 min
Histogram: 4 2 2 0 6 7 2 1 1 7
Neighs: 251011 ave 334851 max 188958 min
Histogram: 2 6 8 5 3 0 0 0 1 7
Total # of neighbors = 8032340
Ave neighs/atom = 577.82462
Ave special neighs/atom = 2.0450327
Neighbor list builds = 26
Dangerous builds = 7
undump sci
log 2.3_Velocities.out