#-------------------------------------------------------------------------------
# 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 = 0.0616 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.32489129
grid = 72 72 48
stencil order = 5
estimated absolute RMS force accuracy = 0.0034280733
estimated relative force accuracy = 1.0323541e-05
using double precision KISS FFT
3d grid and FFT values/proc = 19375 10368
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 = 5.75, bins = 14 14 8
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) = 14.62 | 14.78 | 15.24 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 9858.4648 50573.058 136044.82 278556.86 1.3074059 -133183.73 -138244.77 -136705.95 1981.4166 2988.3263 413.96922 328696.74 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -4.5474735e-12 4.456524e-11 -5.4569682e-12
32 12803.817 21149.657 30266.229 278556.86 1.3074059 -28596.379 -30034.519 -32167.79 -103.26188 -328.1157 316.66223 -334042.55 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -1.9753088e-12 -2.9544367e-11 9.0096819e-12
Loop time of 3.05077 on 32 procs for 32 steps with 27300 atoms
99.1% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
328696.737256864 -333603.509971521 -334042.552010618
Force two-norm initial, final = 50573.058 21149.657
Force max component initial, final = 9858.4648 12803.817
Final line search alpha, max atom move = 1.9147881e-06 0.024516598
Iterations, force evaluations = 32 198
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1352 | 1.3484 | 1.5258 | 6.6 | 44.20
Bond | 0.0081837 | 0.009014 | 0.010013 | 0.4 | 0.30
Kspace | 1.0803 | 1.2548 | 1.47 | 6.8 | 41.13
Neigh | 0.25381 | 0.25435 | 0.25537 | 0.1 | 8.34
Comm | 0.15292 | 0.15735 | 0.1603 | 0.5 | 5.16
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.02684 | | | 0.88
Nlocal: 853.125 ave 917 max 772 min
Histogram: 1 1 1 3 5 4 9 5 2 1
Nghost: 7261.19 ave 7406 max 7150 min
Histogram: 3 1 3 10 3 5 1 5 0 1
Neighs: 266331 ave 304080 max 222318 min
Histogram: 1 0 3 4 3 6 10 4 0 1
Total # of neighbors = 8522594
Ave neighs/atom = 312.18293
Ave special neighs/atom = 1.892967
Neighbor list builds = 30
Dangerous builds = 11
undump sci
log 2.3_Velocities.out