#------------------------------------------------------------------------------- # Stage 2.3: Compress Layer #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.1 line fast reset_timestep 0 displace_atoms all move 0.0 0.0 -7.1478145445083783 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=0 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=126 run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.24355723 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035057422 estimated relative force accuracy = 1.0557438e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 generated 0 of 1 mixed pair_coeff terms from sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 7.866 | 10.74 | 15.44 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 3.265158 20.666716 -440.38883 201600 0.32645551 640.94195 644.06807 36.156474 -13.000217 -22.534922 76.146959 -30690.407 40 40 126 1.5707963 1.5707963 1.5707963 -1.7141844e-12 -1.3311574e-12 2.1098678e-12 Loop time of 3.44238e-06 on 8 procs for 0 steps with 6600 atoms 123.5% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.442e-06 | | |100.00 Nlocal: 825 ave 2642 max 0 min Histogram: 4 0 2 0 0 0 0 0 0 2 Nghost: 5584.12 ave 10900 max 0 min Histogram: 2 0 0 1 1 0 2 0 0 2 Neighs: 446784 ave 1.59519e+06 max 0 min Histogram: 4 2 0 0 0 0 0 0 0 2 Total # of neighbors = 3574269 Ave neighs/atom = 541.55591 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 print "BEFORE MINIMIZE WITH VARIABLE INDENTER" BEFORE MINIMIZE WITH VARIABLE INDENTER print "zlow=${lowz}" zlow=0 print "zhigh=${highz}" zhigh=126 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 41.358553093597621 hi units box fix lower all indent 10.0 plane z -0.10346926151237756 lo units box thermo_style custom step fnorm vol v_sysdensity zlo zhi thermo 50 minimize 0.0 1.0 5000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.24355723 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035057422 estimated relative force accuracy = 1.0557438e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 generated 0 of 1 mixed pair_coeff terms from sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 8.991 | 11.86 | 16.57 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 20.666716 201600 0.32645551 0 126 50 12.580853 201600 0.32645551 0 126 100 9.2898904 201600 0.32645551 0 126 150 6.0244773 201600 0.32645551 0 126 200 10.874771 201600 0.32645551 0 126 250 12.105503 201600 0.32645551 0 126 300 12.372514 201600 0.32645551 0 126 350 5.2167577 201600 0.32645551 0 126 400 19.023975 201600 0.32645551 0 126 450 4.6489623 201600 0.32645551 0 126 500 16.356851 201600 0.32645551 0 126 550 12.075226 201600 0.32645551 0 126 600 4.7511939 201600 0.32645551 0 126 650 3.4831882 201600 0.32645551 0 126 700 5.7621339 201600 0.32645551 0 126 750 23.319501 201600 0.32645551 0 126 800 8.2462155 201600 0.32645551 0 126 850 14.483147 201600 0.32645551 0 126 900 6.6704403 201600 0.32645551 0 126 950 6.7407233 201600 0.32645551 0 126 1000 16.214745 201600 0.32645551 0 126 1050 8.6330817 201600 0.32645551 0 126 1100 24.233325 201600 0.32645551 0 126 1150 6.9124881 201600 0.32645551 0 126 1200 10.144571 201600 0.32645551 0 126 1250 13.198073 201600 0.32645551 0 126 1300 5.1856701 201600 0.32645551 0 126 1350 2.1944519 201600 0.32645551 0 126 1400 4.9392794 201600 0.32645551 0 126 1450 2.1893252 201600 0.32645551 0 126 1500 6.396384 201600 0.32645551 0 126 1550 6.730307 201600 0.32645551 0 126 1600 9.9136278 201600 0.32645551 0 126 1650 6.6611606 201600 0.32645551 0 126 1700 3.212171 201600 0.32645551 0 126 1750 4.8834485 201600 0.32645551 0 126 1800 3.488264 201600 0.32645551 0 126 1850 4.9162322 201600 0.32645551 0 126 1900 2.2117772 201600 0.32645551 0 126 1950 2.0422766 201600 0.32645551 0 126 2000 1.1364126 201600 0.32645551 0 126 2013 0.96699275 201600 0.32645551 0 126 Loop time of 173.87 on 8 procs for 2013 steps with 6600 atoms 97.7% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -30690.4073902462 -30859.2080709292 -30859.2131486193 Force two-norm initial, final = 20.666716 0.96699275 Force max component initial, final = 3.265158 0.18630047 Final line search alpha, max atom move = 0.00096657324 0.00018007305 Iterations, force evaluations = 2013 3975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0014928 | 43.916 | 156.61 | 973.1 | 25.26 Bond | 0.0025612 | 0.15398 | 0.50121 | 50.2 | 0.09 Kspace | 13.862 | 127.2 | 171.77 | 575.1 | 73.16 Neigh | 1.0359 | 1.0395 | 1.0439 | 0.3 | 0.60 Comm | 0.018077 | 0.84931 | 1.3857 | 56.4 | 0.49 Output | 0.0017668 | 0.0018763 | 0.0023144 | 0.4 | 0.00 Modify | 0.0016413 | 0.012239 | 0.035069 | 11.5 | 0.01 Other | | 0.6992 | | | 0.40 Nlocal: 825 ave 2652 max 0 min Histogram: 4 0 2 0 0 0 0 0 0 2 Nghost: 5577.5 ave 10875 max 0 min Histogram: 2 0 0 0 2 0 2 0 0 2 Neighs: 448204 ave 1.59808e+06 max 0 min Histogram: 4 2 0 0 0 0 0 0 0 2 Total # of neighbors = 3585636 Ave neighs/atom = 543.27818 Ave special neighs/atom = 2 Neighbor list builds = 26 Dangerous builds = 0