#------------------------------------------------------------------------------- # 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 = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25902775 grid = 36 36 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0027900314 estimated relative force accuracy = 8.4020968e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10000 3888 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 = 6 6 16 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) = 12.89 | 13.76 | 14.87 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 2941.2905 7078.7311 15315.055 187528.83 1.5723118 -14320.582 -13109.646 -18514.936 -632.15723 -1501.5939 -1218.8601 -466179.08 40.919 40.919 112 1.5707963 1.5707963 1.5707963 -3.0127012e-12 1.0942358e-12 -2.5863756e-12 100 39.702025 111.39447 -5252.6205 187528.83 1.5723118 5172.7517 5442.3523 5142.7575 -92.376843 -34.712827 165.65306 -479826.9 40.919 40.919 112 1.5707963 1.5707963 1.5707963 6.9633188e-13 2.4336089e-12 -1.5809576e-12 200 9.5275534 52.462264 -5388.5153 187528.83 1.5723118 5065.465 5364.3759 5735.705 -50.195387 -23.721857 84.196425 -480250.89 40.919 40.919 112 1.5707963 1.5707963 1.5707963 -7.1942452e-13 4.97824e-13 7.5495166e-13 300 5.8792645 42.244589 -5399.8552 187528.83 1.5723118 5048.0651 5279.0893 5872.4113 -115.95174 -3.7409207 97.991883 -480406.73 40.919 40.919 112 1.5707963 1.5707963 1.5707963 -2.3856472e-12 2.0978774e-12 -1.0569323e-12 400 2.7931408 25.428191 -5401.6982 187528.83 1.5723118 4995.4073 5249.594 5960.0933 -132.76926 85.637108 81.951372 -480475.5 40.919 40.919 112 1.5707963 1.5707963 1.5707963 6.5747408e-13 -1.612932e-12 -1.0711432e-12 500 3.7326888 21.852883 -5341.6635 187528.83 1.5723118 4972.812 5186.5867 5865.5917 -130.20168 128.50568 94.73669 -480517.37 40.919 40.919 112 1.5707963 1.5707963 1.5707963 1.234568e-12 2.5890401e-12 8.1312734e-13 600 4.7531598 18.968399 -5345.1554 187528.83 1.5723118 5021.9448 5134.5403 5878.981 -170.67931 160.93044 85.628122 -480554.43 40.919 40.919 112 1.5707963 1.5707963 1.5707963 -1.8500756e-12 2.922107e-13 -2.215117e-12 700 1.2087426 13.367865 -5379.4544 187528.83 1.5723118 5037.4058 5156.7484 5944.209 -171.73056 176.06751 87.083505 -480572.42 40.919 40.919 112 1.5707963 1.5707963 1.5707963 2.1715962e-13 1.0536017e-12 1.2119195e-12 800 1.6573477 10.956605 -5375.0923 187528.83 1.5723118 5021.5637 5162.9078 5940.8055 -166.18657 177.92807 78.172542 -480581.77 40.919 40.919 112 1.5707963 1.5707963 1.5707963 1.3384849e-12 -1.5715207e-12 2.031042e-12 900 1.7390267 7.2060205 -5380.2444 187528.83 1.5723118 5012.2106 5167.5307 5960.9919 -174.61738 173.02243 79.040005 -480586.79 40.919 40.919 112 1.5707963 1.5707963 1.5707963 -1.7162383e-12 -2.1969648e-12 1.6157076e-12 1000 0.98233633 4.4853551 -5390.875 187528.83 1.5723118 5016.1175 5170.6615 5985.8459 -162.22541 168.86576 67.218229 -480589.47 40.919 40.919 112 1.5707963 1.5707963 1.5707963 3.5411674e-12 2.0961011e-13 9.8132613e-13 Loop time of 20.6899 on 32 procs for 1000 steps with 12788 atoms 98.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -466179.08408478 -480589.449945661 -480589.467830347 Force two-norm initial, final = 7078.7311 4.4853551 Force max component initial, final = 2941.2905 0.98233633 Final line search alpha, max atom move = 0.0016224431 0.0015937848 Iterations, force evaluations = 1000 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7383 | 8.4957 | 15.582 | 175.2 | 41.06 Bond | 0.0015125 | 0.02842 | 0.059952 | 13.9 | 0.14 Kspace | 3.9202 | 11.09 | 16.893 | 155.3 | 53.60 Neigh | 0.25287 | 0.25387 | 0.25596 | 0.2 | 1.23 Comm | 0.46577 | 0.63627 | 0.73405 | 12.3 | 3.08 Output | 0.0081502 | 0.0081582 | 0.0083069 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1774 | | | 0.86 Nlocal: 399.625 ave 590 max 225 min Histogram: 12 2 2 0 0 0 3 1 3 9 Nghost: 6380.19 ave 9035 max 3952 min Histogram: 8 0 4 0 4 4 1 3 4 4 Neighs: 176593 ave 330006 max 51108 min Histogram: 12 0 1 3 3 1 0 0 3 9 Total # of neighbors = 5650979 Ave neighs/atom = 441.89701 Ave special neighs/atom = 1.3678449 Neighbor list builds = 28 Dangerous builds = 1 undump sci log 2.3_Velocities.out