#------------------------------------------------------------------------------- # 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 = 0.0204 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25767076 grid = 24 24 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0030446579 estimated relative force accuracy = 9.1688969e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5776 1728 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 4 18 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) = 12.67 | 13.08 | 13.43 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 1159.4111 8569.6327 -64006.082 86143.103 1.2514495 70855.917 59938.25 61224.078 -5406.7358 -1706.1029 5806.5382 -139146.7 29.25318 24.458 120.4 1.5707963 1.5707963 1.5707963 -5.2295945e-12 -5.570655e-12 4.5474735e-13 100 20.176491 95.514283 -6909.4701 86143.103 1.2514495 7260.7368 6620.8112 6846.8623 -63.255859 -115.80815 -151.39111 -167359.17 29.25318 24.458 120.4 1.5707963 1.5707963 1.5707963 4.3698378e-13 1.0711432e-12 1.612932e-12 200 17.029205 55.09175 -6370.3361 86143.103 1.2514495 6945.8351 6038.9259 6126.2473 97.794773 -78.348198 -17.176544 -167701.82 29.25318 24.458 120.4 1.5707963 1.5707963 1.5707963 -1.2700951e-12 -1.3820056e-12 -1.7763568e-12 300 8.7307845 27.498041 -5923.7614 86143.103 1.2514495 6508.8843 5747.6771 5514.7226 -27.93119 23.45177 52.670516 -167841.09 29.25318 24.458 120.4 1.5707963 1.5707963 1.5707963 -2.5712765e-12 -9.6767039e-13 2.0232704e-12 400 6.8072947 26.989218 -5632.6604 86143.103 1.2514495 6253.702 5488.5666 5155.7126 -41.213103 -32.621934 -5.4751184 -167889.17 29.25318 24.458 120.4 1.5707963 1.5707963 1.5707963 1.6093793e-12 2.1227464e-13 2.1760371e-12 500 4.5455033 24.849967 -5310.4524 86143.103 1.2514495 6039.1601 5197.9071 4694.2901 -25.036982 30.023109 49.826494 -167942.7 29.25318 24.458 120.4 1.5707963 1.5707963 1.5707963 1.7827961e-12 -2.0987656e-12 2.7711167e-13 600 3.0107209 17.436708 -5065.4986 86143.103 1.2514495 5871.8657 5026.5883 4298.0419 17.305956 -1.9891861 68.790463 -167973.47 29.25318 24.458 120.4 1.5707963 1.5707963 1.5707963 8.3166807e-13 1.6493473e-12 -3.1086245e-14 700 3.0529024 27.161879 -4722.9464 86143.103 1.2514495 5533.533 4886.6864 3748.6198 72.261114 -13.324299 20.171585 -168012.11 29.25318 24.458 120.4 1.5707963 1.5707963 1.5707963 2.9860558e-12 -2.3403501e-12 -2.8990144e-12 800 4.2033771 19.684746 -4499.3127 86143.103 1.2514495 5389.1352 4678.5391 3430.2638 35.243274 -13.390654 -7.3601157 -168065.74 29.25318 24.458 120.4 1.5707963 1.5707963 1.5707963 -2.912115e-13 7.1986861e-13 -3.0029312e-12 900 4.0680927 16.778868 -4326.0093 86143.103 1.2514495 5205.9781 4543.1794 3228.8706 27.033025 -0.86294096 -23.370507 -168087.66 29.25318 24.458 120.4 1.5707963 1.5707963 1.5707963 1.603162e-13 1.1990409e-12 -7.2208906e-13 1000 2.3530729 11.76367 -4134.9533 86143.103 1.2514495 5080.7841 4369.3401 2954.7357 21.145523 21.196733 -55.924209 -168101.06 29.25318 24.458 120.4 1.5707963 1.5707963 1.5707963 2.0994317e-13 -5.3068661e-13 -3.9879211e-12 Loop time of 10.6559 on 32 procs for 1000 steps with 7811 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -139146.70266066 -168100.926677799 -168101.064832386 Force two-norm initial, final = 8569.6327 11.76367 Force max component initial, final = 1159.4111 2.3530729 Final line search alpha, max atom move = 0.00175842 0.0041376904 Iterations, force evaluations = 1000 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2615 | 5.9905 | 7.6836 | 52.6 | 56.22 Bond | 0.015484 | 0.023488 | 0.036717 | 3.3 | 0.22 Kspace | 2.0082 | 3.7081 | 6.4427 | 66.9 | 34.80 Neigh | 0.12626 | 0.12686 | 0.12739 | 0.1 | 1.19 Comm | 0.64836 | 0.6963 | 0.71682 | 2.4 | 6.53 Output | 0.0048806 | 0.004889 | 0.0050698 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1058 | | | 0.99 Nlocal: 244.094 ave 291 max 172 min Histogram: 3 3 2 0 0 0 8 8 7 1 Nghost: 6430.44 ave 6981 max 5580 min Histogram: 4 0 0 3 8 1 2 2 1 11 Neighs: 129066 ave 163750 max 59288 min Histogram: 4 1 1 2 0 0 1 10 4 9 Total # of neighbors = 4130103 Ave neighs/atom = 528.7547 Ave special neighs/atom = 1.9743951 Neighbor list builds = 29 Dangerous builds = 0 undump sci log 2.3_Velocities.out