#------------------------------------------------------------------------------- # 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25505473 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0027250889 estimated relative force accuracy = 8.2065243e-06 using double precision KISS FFT 3d grid and FFT values/proc = 17908 7200 generated 0 of 6 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 6 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) = 15.14 | 15.25 | 15.56 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 1717.4851 9578.9175 -1080.3019 67844.182 1.0361038 2442.9718 -1553.3895 2351.3234 2269.134 -875.20794 7165.7087 37822.049 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 3.7516656e-12 2.9558578e-12 -1.0231815e-11 100 106.65167 338.17836 -4508.9706 67844.182 1.0361038 4609.1369 4649.112 4268.663 -389.45675 28.184661 221.96229 -34855.62 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 7.780443e-13 -1.6342483e-13 3.0411229e-12 200 23.167926 99.996705 -4880.6237 67844.182 1.0361038 4729.1453 4924.3625 4988.3632 -39.110352 37.171521 258.20976 -37289.04 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 2.8776981e-13 2.553513e-12 1.5258905e-12 300 25.66926 99.639187 -5010.3014 67844.182 1.0361038 4816.4597 5129.9685 5084.4761 -232.70875 21.189464 26.045227 -37926.69 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 -1.5543122e-12 -3.2329694e-13 -8.8107299e-13 400 8.0250543 42.689934 -5036.733 67844.182 1.0361038 4817.162 5018.3491 5274.6878 -176.77699 30.220235 -94.93558 -38217.531 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 2.0747848e-12 -3.0135894e-12 -6.4259709e-13 500 5.5770844 36.479591 -5108.5824 67844.182 1.0361038 4936.5124 5122.5913 5266.6435 -40.358922 20.357694 -45.948338 -38361.974 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 1.4166446e-12 -3.1068481e-12 8.7219121e-13 600 3.4151582 17.188366 -5037.8394 67844.182 1.0361038 4902.5856 5072.8788 5138.0538 -61.751775 1.4031423 -47.20749 -38469.973 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 -1.3598012e-12 -8.5376151e-13 -2.9709568e-12 700 4.7772873 30.625116 -4911.5523 67844.182 1.0361038 4875.0024 4884.6425 4975.0119 -39.024646 -24.014548 -85.206319 -38532.881 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 -2.9678482e-12 -1.8385293e-12 -3.126388e-13 800 11.430617 36.158854 -4945.6998 67844.182 1.0361038 4873.6519 4953.5129 5009.9346 -41.037544 -84.355225 -36.412969 -38585.389 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 4.2899018e-13 -1.0942358e-12 2.0543567e-12 900 2.7808733 14.619648 -4908.1966 67844.182 1.0361038 4890.2494 4836.8467 4997.4936 -21.757643 -59.915375 -58.278341 -38614.532 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 2.1069813e-12 2.802647e-12 -2.4824587e-13 1000 2.2005391 12.352625 -4922.3432 67844.182 1.0361038 4895.9013 4850.3052 5020.8231 -22.527152 -51.027013 -57.176777 -38649.487 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 1.3145041e-12 3.2085445e-13 -1.0909051e-12 1100 3.4945649 12.615643 -4948.2679 67844.182 1.0361038 4804.7655 4919.2494 5120.7888 -19.041692 -26.252052 -66.547302 -38677.289 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 1.8709478e-12 1.4210855e-13 6.0107475e-13 1200 2.6105228 13.332162 -4908.3834 67844.182 1.0361038 4800.8311 4857.4437 5066.8753 -15.565581 -78.232165 -40.171296 -38688.607 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 -9.3614005e-13 -2.996714e-12 1.2849721e-12 1300 1.5343596 9.7699755 -4932.9017 67844.182 1.0361038 4800.7038 4890.8632 5107.138 -63.880872 -74.152108 -23.865463 -38699.661 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 8.0413454e-13 7.1809225e-13 1.697309e-12 1400 0.87922216 6.7101359 -4938.8462 67844.182 1.0361038 4786.0461 4883.736 5146.7565 -61.692834 -103.11318 -21.502105 -38709.635 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 1.0040857e-12 1.8708368e-12 -1.9357849e-12 1500 0.30269881 2.7298881 -4939.802 67844.182 1.0361038 4781.4648 4874.3644 5163.5767 -50.367191 -102.69726 -4.3485323 -38717.651 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 9.5690122e-13 -8.2073237e-13 -9.6983532e-13 1600 2.0996682 7.2950904 -4915.9873 67844.182 1.0361038 4782.7001 4825.7247 5139.537 -49.415635 -124.31238 8.7889252 -38719.486 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 -5.4145577e-13 -9.7366559e-13 -2.1169733e-12 1700 1.2678558 6.9674181 -4949.4176 67844.182 1.0361038 4810.003 4864.126 5174.1239 -49.335052 -127.05523 -18.040318 -38728.93 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 -5.5999649e-13 -4.4808601e-13 -3.7195524e-12 1800 1.3029354 7.9539998 -4962.0461 67844.182 1.0361038 4824.1513 4857.5791 5204.4078 -59.299886 -123.45077 -14.342053 -38737.038 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 -3.1035174e-12 -1.6706636e-12 -2.0282109e-12 1900 1.2989941 5.5418884 -4958.275 67844.182 1.0361038 4837.8817 4846.067 5190.8764 -67.795046 -124.09713 -18.293052 -38738.661 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 -2.5435209e-13 1.3965495e-12 1.8829382e-12 2000 0.14827078 1.4512853 -4936.399 67844.182 1.0361038 4813.9175 4827.6768 5167.6027 -61.21501 -118.24262 -15.546907 -38739.684 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 -2.0092261e-12 1.7794655e-12 7.7141071e-13 2100 0.29295461 2.4149377 -4948.9118 67844.182 1.0361038 4833.3991 4828.8436 5184.4928 -37.302766 -120.41372 -18.078952 -38740.075 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 2.8226588e-12 1.7280621e-12 1.4135082e-12 2200 1.090114 3.3380926 -4968.1737 67844.182 1.0361038 4855.4839 4852.1659 5196.8714 -27.36264 -118.62167 -15.26703 -38740.656 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 -2.1344593e-12 -1.9062842e-12 2.0589086e-12 2263 0.10268257 0.88444605 -4964.8906 67844.182 1.0361038 4851.8107 4848.1671 5194.6941 -26.799256 -118.17462 -13.846319 -38740.896 40.785351 40.785351 40.785351 1.5707963 1.5707963 1.5707963 1.299294e-12 3.3506531e-13 6.3093974e-13 Loop time of 111.418 on 4 procs for 2263 steps with 6740 atoms 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = 37822.0489871187 -38740.8944188398 -38740.8957351187 Force two-norm initial, final = 9578.9175 0.88444605 Force max component initial, final = 1717.4851 0.10268257 Final line search alpha, max atom move = 0.001055187 0.00010834932 Iterations, force evaluations = 2263 4462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.175 | 88.727 | 96.537 | 54.3 | 79.63 Bond | 0.28058 | 0.2905 | 0.29685 | 1.1 | 0.26 Kspace | 11.796 | 19.597 | 26.135 | 115.4 | 17.59 Neigh | 1.283 | 1.2836 | 1.2843 | 0.0 | 1.15 Comm | 1.168 | 1.1707 | 1.1737 | 0.2 | 1.05 Output | 0.004523 | 0.0046112 | 0.0048729 | 0.2 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3455 | | | 0.31 Nlocal: 1685 ave 1733 max 1645 min Histogram: 1 0 1 0 0 1 0 0 0 1 Nghost: 14302.2 ave 14510 max 14110 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 961706 ave 1.06114e+06 max 885168 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 3846822 Ave neighs/atom = 570.7451 Ave special neighs/atom = 1.9762611 Neighbor list builds = 56 Dangerous builds = 1 undump sci log 2.3_Velocities.out