#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32117505 grid = 40 40 90 stencil order = 5 estimated absolute RMS force accuracy = 0.0030103868 estimated relative force accuracy = 9.0656904e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13122 4800 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 = 7 7 21 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) = 11.72 | 13.06 | 14.57 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 60.788665 1046.0706 -1682.895 185662.09 0.65390321 1446.6361 1219.6728 2382.376 -105.77523 -19.3622 78.815803 -160473.6 40 40 116.0388 1.5707963 1.5707963 1.5707963 -2.2737368e-13 1.030287e-13 1.8332003e-12 100 33.867332 134.44362 14.428994 185662.09 0.65390321 -8.9197252 -95.875884 61.508627 2.4082255 -118.50522 29.23817 -167861 40 40 116.0388 1.5707963 1.5707963 1.5707963 -1.9202417e-12 1.4912516e-12 4.3343107e-13 200 15.361738 71.423779 151.14361 185662.09 0.65390321 -116.49032 -220.37702 -116.56349 -123.68893 -138.86033 111.80476 -168533.97 40 40 116.0388 1.5707963 1.5707963 1.5707963 4.3964832e-13 6.9277917e-13 5.1514348e-14 300 20.112703 56.134207 153.5044 185662.09 0.65390321 -83.403373 -369.71731 -7.392521 -125.89522 -124.74816 98.617828 -168826.38 40 40 116.0388 1.5707963 1.5707963 1.5707963 1.4699353e-12 -1.209699e-12 1.1004531e-12 400 5.9851539 35.009411 100.78722 185662.09 0.65390321 -27.435833 -303.26183 28.335992 -94.815111 -113.06564 109.30879 -168977.09 40 40 116.0388 1.5707963 1.5707963 1.5707963 -8.189005e-13 1.4699353e-12 2.0046187e-12 500 6.7188147 39.685057 74.818552 185662.09 0.65390321 -41.574728 -263.69034 80.809412 -78.316264 -80.206918 147.41833 -169094.72 40 40 116.0388 1.5707963 1.5707963 1.5707963 -3.6148862e-13 1.817213e-12 -3.3231196e-12 600 4.2190115 20.039314 91.011203 185662.09 0.65390321 -61.122044 -291.64656 79.734995 -77.158963 -80.636233 155.55424 -169166.96 40 40 116.0388 1.5707963 1.5707963 1.5707963 1.7146284e-12 8.1534779e-13 7.1143091e-13 700 4.8955484 24.266475 65.485712 185662.09 0.65390321 -10.225665 -321.61202 135.38055 -51.544262 -62.417583 126.5876 -169206.3 40 40 116.0388 1.5707963 1.5707963 1.5707963 1.5876189e-12 1.6782131e-12 1.7417179e-12 800 4.4306546 23.029356 80.749331 185662.09 0.65390321 -41.395705 -347.09607 146.24379 -44.086563 -74.224095 110.98564 -169261.69 40 40 116.0388 1.5707963 1.5707963 1.5707963 -8.437695e-13 -1.418865e-12 8.233414e-13 823 69.653441 131.8123 31.255087 185662.09 0.65390321 9.3598967 -291.43869 188.31354 -38.882765 -81.576571 135.69059 -169281.73 40 40 116.0388 1.5707963 1.5707963 1.5707963 9.8943076e-13 9.4502184e-13 -2.0681235e-12 Loop time of 12.6298 on 32 procs for 823 steps with 9101 atoms 98.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -160473.598172709 -169276.136773923 -169281.733925435 Force two-norm initial, final = 1046.0706 131.8123 Force max component initial, final = 60.788665 69.653441 Final line search alpha, max atom move = 0.00020104756 0.014003654 Iterations, force evaluations = 823 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0007518 | 3.228 | 7.8794 | 185.3 | 25.56 Bond | 0.0018453 | 0.022081 | 0.046853 | 13.2 | 0.17 Kspace | 4.0443 | 8.7905 | 12.168 | 114.9 | 69.60 Neigh | 0.17403 | 0.1778 | 0.18532 | 1.1 | 1.41 Comm | 0.004792 | 0.23658 | 0.39396 | 31.9 | 1.87 Output | 0.0044212 | 0.0044329 | 0.0045798 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1704 | | | 1.35 Nlocal: 284.406 ave 629 max 0 min Histogram: 16 0 0 0 0 0 0 0 9 7 Nghost: 3168.75 ave 6700 max 0 min Histogram: 8 0 8 0 0 0 8 0 0 8 Neighs: 86839.2 ave 215092 max 0 min Histogram: 16 0 0 0 0 4 0 2 5 5 Total # of neighbors = 2778856 Ave neighs/atom = 305.33524 Ave special neighs/atom = 1.8929788 Neighbor list builds = 27 Dangerous builds = 0 undump sci log 2.3_Velocities.out