#------------------------------------------------------------------------------- # 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 = 0.0326 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.3243692 grid = 48 48 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0038119779 estimated relative force accuracy = 1.1479658e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11191 4608 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 = 9 9 9 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) = 13.15 | 13.44 | 13.57 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 0 264.75061 6608.1411 -46371.544 126532.14 1.3192601 51634.529 41227.016 46253.088 255.93268 89.300475 -2497.1729 -237114.13 49.46855 51.1566 50 1.5707963 1.5707963 1.5707963 4.5474735e-13 6.8212103e-13 9.094947e-13 100 47.61405 129.9436 -2943.6942 126532.14 1.3192601 5286.5054 2365.8114 1178.7658 340.28785 -97.127105 -860.94046 -264258.82 49.46855 51.1566 50 1.5707963 1.5707963 1.5707963 5.2047255e-13 -1.6058266e-12 -8.5265128e-14 200 23.818304 89.747033 -3559.0361 126532.14 1.3192601 5735.1438 2702.8239 2239.1406 278.12323 -51.761377 -844.76944 -265079.13 49.46855 51.1566 50 1.5707963 1.5707963 1.5707963 5.9863225e-13 -1.4779289e-12 -8.0646601e-13 300 21.841706 65.104574 -3587.6736 126532.14 1.3192601 5534.654 2811.971 2416.3957 103.35764 -110.41843 -744.00753 -265411.59 49.46855 51.1566 50 1.5707963 1.5707963 1.5707963 1.8385293e-13 1.3393731e-12 -3.0446756e-12 400 17.25852 51.584461 -3436.5353 126532.14 1.3192601 5395.1367 2710.1524 2204.3168 -41.698473 -101.87789 -877.72755 -265630.41 49.46855 51.1566 50 1.5707963 1.5707963 1.5707963 -1.8456348e-12 1.1191048e-13 -1.7319479e-13 500 9.1151815 45.352572 -3336.4248 126532.14 1.3192601 5265.6535 2565.3818 2178.239 -35.205284 -185.27965 -990.50085 -265768.9 49.46855 51.1566 50 1.5707963 1.5707963 1.5707963 -4.8672177e-13 3.1974423e-13 -5.5724314e-12 600 3.4836877 21.200541 -3365.0876 126532.14 1.3192601 5196.6303 2669.7889 2228.8435 -45.696171 -128.11307 -995.97436 -265864.87 49.46855 51.1566 50 1.5707963 1.5707963 1.5707963 9.2459373e-13 -2.5828228e-12 -1.6768809e-12 700 5.3932592 26.467775 -3327.9503 126532.14 1.3192601 5189.5633 2679.8535 2114.434 -141.61674 -73.571782 -939.15038 -265919.26 49.46855 51.1566 50 1.5707963 1.5707963 1.5707963 -1.4472867e-12 8.6952667e-13 -1.5445423e-12 800 6.8204769 25.629743 -3414.1156 126532.14 1.3192601 5228.3599 2820.9665 2193.0205 -163.69106 -87.262911 -956.41839 -265994.65 49.46855 51.1566 50 1.5707963 1.5707963 1.5707963 2.4549252e-12 3.8724579e-13 -2.3216984e-12 900 2.8957627 14.540367 -3439.6557 126532.14 1.3192601 5238.9427 2867.1156 2212.9089 -164.71851 -92.796315 -969.96773 -266022.04 49.46855 51.1566 50 1.5707963 1.5707963 1.5707963 4.8361315e-13 -6.7945649e-13 -5.6132876e-13 1000 3.0804467 17.955425 -3421.3014 126532.14 1.3192601 5233.2458 2852.4531 2178.2053 -140.06461 -100.12719 -990.85534 -266041.51 49.46855 51.1566 50 1.5707963 1.5707963 1.5707963 -1.1439738e-12 1.9726443e-12 -7.6649798e-13 Loop time of 10.3468 on 32 procs for 1000 steps with 11981 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 = -237114.131837242 -266041.223252728 -266041.514681315 Force two-norm initial, final = 6608.1411 17.955425 Force max component initial, final = 264.75061 3.0804467 Final line search alpha, max atom move = 0.0018859926 0.0058096998 Iterations, force evaluations = 1000 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7025 | 4.576 | 5.7211 | 30.1 | 44.23 Bond | 0.024839 | 0.034665 | 0.045692 | 3.2 | 0.34 Kspace | 3.6681 | 4.8166 | 5.6833 | 29.4 | 46.55 Neigh | 0.16148 | 0.16226 | 0.16299 | 0.1 | 1.57 Comm | 0.60212 | 0.64052 | 0.65807 | 2.2 | 6.19 Output | 0.0046579 | 0.0046664 | 0.0048317 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1121 | | | 1.08 Nlocal: 374.406 ave 428 max 305 min Histogram: 5 0 3 0 1 6 4 6 5 2 Nghost: 5451.09 ave 5777 max 5138 min Histogram: 7 1 1 7 0 1 7 0 1 7 Neighs: 113901 ave 140879 max 90709 min Histogram: 6 3 5 0 2 3 4 3 2 4 Total # of neighbors = 3644847 Ave neighs/atom = 304.21893 Ave special neighs/atom = 1.9988315 Neighbor list builds = 37 Dangerous builds = 0 undump sci log 2.3_Velocities.out