#------------------------------------------------------------------------------- # 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 generated 0 of 1 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 = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.037 | 9.042 | 9.048 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 1022.784 5447.0541 -20801.497 29915.098 1.0000033 20085.95 20900.914 21417.625 5014.9525 2027.8678 2306.8614 15356.302 31.042985 31.042985 31.042985 1.5707963 1.5707963 1.5707963 2.7284841e-12 -1.4779289e-12 -1.4779289e-12 100 11.058773 172.25016 -2958.6469 29915.098 1.0000033 3084.9697 3012.3335 2778.6377 -1518.8443 -869.18988 -254.99649 -7932.8753 31.042985 31.042985 31.042985 1.5707963 1.5707963 1.5707963 2.7711167e-13 1.3216095e-12 -9.8054898e-13 200 8.2137423 110.28754 -4926.5349 29915.098 1.0000033 5739.1421 3804.3808 5236.0817 -157.46257 800.50481 -1561.1082 -9865.8991 31.042985 31.042985 31.042985 1.5707963 1.5707963 1.5707963 -4.9737992e-14 -3.126388e-13 -7.8159701e-14 300 6.6453262 85.853767 -6238.3552 29915.098 1.0000033 7123.716 5048.8505 6542.4992 -136.00562 750.73195 -1436.6619 -11588.844 31.042985 31.042985 31.042985 1.5707963 1.5707963 1.5707963 4.1300297e-13 9.343637e-13 -4.3698378e-13 400 5.4986371 79.882299 -5550.9936 29915.098 1.0000033 5653.3442 4311.7633 6687.8733 -106.69487 1035.5172 -1805.6706 -10661.78 31.042985 31.042985 31.042985 1.5707963 1.5707963 1.5707963 -1.0036416e-13 -9.8676622e-13 3.3395509e-13 500 6.9493562 72.743741 -5311.2012 29915.098 1.0000033 5886.4729 4619.8394 5427.2912 -163.61603 770.58431 -1219.6041 -10345.829 31.042985 31.042985 31.042985 1.5707963 1.5707963 1.5707963 -5.4356519e-13 -5.3290705e-13 9.9475983e-14 600 6.1778537 74.270177 -4761.594 29915.098 1.0000033 5566.946 3172.7348 5545.1012 128.55252 826.70497 -1818.7999 -9627.1479 31.042985 31.042985 31.042985 1.5707963 1.5707963 1.5707963 -6.750156e-14 -2.8421709e-13 3.2152059e-13 700 6.4735221 71.258904 -5040.2467 29915.098 1.0000033 5530.8044 3312.3734 6277.5622 16.855569 603.73943 -1671.3659 -10014.937 31.042985 31.042985 31.042985 1.5707963 1.5707963 1.5707963 5.1514348e-14 1.1919354e-12 1.7852386e-13 800 7.4157532 72.717356 -5398.7814 29915.098 1.0000033 6530.7179 3006.9672 6658.6591 -362.17538 769.29866 -1694.9167 -10490.57 31.042985 31.042985 31.042985 1.5707963 1.5707963 1.5707963 -1.9095836e-13 1.5685231e-12 -2.4158453e-13 900 5.6250538 73.051649 -4662.0987 29915.098 1.0000033 5152.642 2347.9954 6485.6588 -346.37391 851.92202 -1934.9193 -9532.5987 31.042985 31.042985 31.042985 1.5707963 1.5707963 1.5707963 -2.1316282e-14 6.3238303e-13 -2.1138646e-13 1000 6.6453723 77.262896 -4619.5939 29915.098 1.0000033 5477.9185 1987.0636 6393.7996 -140.08004 850.39955 -1943.8382 -9456.2776 31.042985 31.042985 31.042985 1.5707963 1.5707963 1.5707963 1.2114754e-12 6.7856831e-13 8.8462571e-13 Loop time of 1.35411 on 32 procs for 1000 steps with 3000 atoms 99.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 15356.3019669914 -8707.07024271778 -9456.27761502613 Force two-norm initial, final = 5447.0541 77.262896 Force max component initial, final = 1022.784 6.6453723 Final line search alpha, max atom move = 3.8290963e-05 0.0002544577 Iterations, force evaluations = 1000 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74789 | 0.92513 | 1.098 | 8.9 | 68.32 Bond | 0.0051257 | 0.0058276 | 0.0074834 | 0.6 | 0.43 Neigh | 0.0077114 | 0.0079988 | 0.0082629 | 0.1 | 0.59 Comm | 0.19329 | 0.36 | 0.54238 | 14.1 | 26.59 Output | 0.0019852 | 0.0019901 | 0.0020607 | 0.0 | 0.15 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05317 | | | 3.93 Nlocal: 93.75 ave 107 max 81 min Histogram: 3 3 0 8 5 3 3 0 3 4 Nghost: 3570.53 ave 3624 max 3513 min Histogram: 2 8 5 1 0 0 0 2 11 3 Neighs: 29820.3 ave 36426 max 23783 min Histogram: 3 1 1 8 6 3 5 2 0 3 Total # of neighbors = 954249 Ave neighs/atom = 318.083 Ave special neighs/atom = 2 Neighbor list builds = 7 Dangerous builds = 0 undump sci log 2.3_Velocities.out