#------------------------------------------------------------------------------- # 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) = 0.25466625 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0028494316 estimated relative force accuracy = 8.5809786e-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) = 15.13 | 15.35 | 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 2214.5686 11790.527 15239.874 69186.83 1.0721042 -14052.134 -14389.004 -17278.483 -2522.7326 -2238.7978 4062.4675 42496.703 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -4.7748472e-12 -5.4569682e-12 -6.3664629e-12 100 77.083809 275.15843 -5091.7842 69186.83 1.0721042 5194.961 5234.6403 4845.7514 75.899779 66.352296 -80.907727 -41682.178 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -1.4921397e-13 -5.9330318e-13 1.3429258e-12 200 45.915319 161.5163 -4584.7279 69186.83 1.0721042 4585.3364 4548.3053 4620.5421 -260.61337 119.15469 178.26292 -44209.48 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 1.1333157e-12 -6.545875e-13 8.4199314e-13 300 14.024553 70.685625 -4721.2607 69186.83 1.0721042 4557.0809 4942.2791 4664.4222 -375.02788 71.112961 18.571484 -45057.442 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -2.0321522e-12 6.1817218e-13 1.9833024e-12 400 21.435577 67.666795 -4835.7295 69186.83 1.0721042 4773.2822 4789.5462 4944.36 -411.02788 146.21019 -72.121333 -45411.452 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -1.0196288e-12 3.0819791e-13 -5.2935434e-13 500 7.963859 27.757757 -4795.7281 69186.83 1.0721042 4600.7388 4702.0973 5084.3481 -350.49418 46.657478 -138.22451 -45553.959 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -1.015632e-12 6.0751404e-13 -1.389111e-12 600 3.2639284 18.677117 -4835.632 69186.83 1.0721042 4555.2437 4719.9445 5231.7079 -329.3754 8.0866622 -99.99683 -45623.019 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -1.2790879e-12 7.1453954e-13 -1.8842705e-12 700 6.6139908 28.020647 -4729.795 69186.83 1.0721042 4390.9034 4611.8512 5186.6303 -305.09423 10.358199 -45.06041 -45700.208 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -6.7945649e-13 -3.5238479e-12 -2.5300873e-12 800 1.963999 17.027882 -4765.1049 69186.83 1.0721042 4547.4165 4647.311 5100.5872 -262.60263 66.543544 -65.076276 -45763.132 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 7.8448359e-13 4.1732173e-12 -3.5171865e-13 900 4.5613935 19.867594 -4811.7485 69186.83 1.0721042 4579.665 4794.7552 5060.8252 -289.12868 56.036658 -158.5616 -45798.92 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 1.6500135e-12 -3.2169822e-12 -1.2279067e-13 1000 3.458899 16.111329 -4806.4067 69186.83 1.0721042 4566.7401 4772.781 5079.6991 -251.92092 82.526011 -199.36036 -45825.998 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 8.3799634e-13 6.0396133e-13 -2.6396663e-12 1100 1.5387516 8.8500287 -4774.0044 69186.83 1.0721042 4522.6696 4742.0979 5057.2457 -232.89176 49.867455 -170.66632 -45849.1 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -1.5121238e-13 -2.4309443e-12 -1.7774671e-13 1200 1.0043744 7.80414 -4773.6935 69186.83 1.0721042 4539.6187 4692.9717 5088.49 -197.53908 39.593112 -141.86851 -45869.471 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 1.2505552e-12 -1.2010393e-12 3.3291148e-12 1300 1.5579963 8.9106345 -4717.0237 69186.83 1.0721042 4548.5529 4589.0487 5013.4694 -206.94914 40.992376 -151.23957 -45881.759 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -2.3114843e-12 -2.4871216e-12 5.1059157e-13 1400 2.1188084 11.108235 -4682.5338 69186.83 1.0721042 4562.7151 4500.5421 4984.3442 -189.42583 38.660406 -141.64018 -45900.083 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -3.1752379e-14 -2.0281554e-12 -1.1333157e-12 1500 2.1370196 10.520924 -4655.0782 69186.83 1.0721042 4541.5844 4466.7463 4956.904 -220.53334 83.337433 -99.675107 -45910.508 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -7.2408746e-13 -4.5830006e-13 -1.1268764e-12 1600 1.5163498 10.970159 -4658.9376 69186.83 1.0721042 4576.1741 4432.4657 4968.1731 -242.93893 97.274041 -112.14643 -45918.941 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -8.9817043e-13 2.2235547e-12 -9.3680619e-13 1700 1.6847601 13.603377 -4689.9523 69186.83 1.0721042 4647.0331 4471.6942 4951.1296 -228.1196 104.57353 -139.34087 -45930.979 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 2.7087221e-12 2.8905767e-12 -2.279843e-12 1800 1.771314 8.4560572 -4697.8443 69186.83 1.0721042 4675.0486 4472.128 4946.3563 -218.41794 80.428338 -132.47621 -45939.986 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -5.8952843e-14 1.6261437e-12 -8.2789331e-13 1900 0.98262637 5.8018852 -4687.4824 69186.83 1.0721042 4667.7599 4475.3797 4919.3077 -217.50386 51.223927 -144.39926 -45947.42 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 1.2438939e-12 -8.5431662e-13 -1.0562662e-12 2000 2.7424243 9.386744 -4698.7419 69186.83 1.0721042 4702.7733 4497.9995 4895.4529 -214.90489 62.217545 -183.33882 -45951.258 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 1.6524559e-12 -1.3757884e-12 1.2667645e-13 2100 1.3877539 6.7626733 -4707.0141 69186.83 1.0721042 4711.1222 4484.2864 4925.6337 -230.52069 58.591158 -183.22017 -45956.268 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -1.483258e-13 -1.0812462e-12 -8.1368245e-13 2200 0.46579765 3.3257971 -4668.9148 69186.83 1.0721042 4687.3539 4438.5958 4880.7949 -238.57028 48.404414 -179.40476 -45957.577 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -1.816769e-12 -1.0738077e-12 -6.307177e-13 2300 0.50051112 3.7967121 -4619.3414 69186.83 1.0721042 4651.2057 4380.5047 4826.3137 -266.23611 51.137342 -173.94492 -45962.113 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 8.6908258e-13 1.8907098e-12 6.2211347e-13 2400 3.5300458 10.223785 -4623.8005 69186.83 1.0721042 4632.725 4396.1777 4842.4988 -244.65018 74.649266 -154.31657 -45964.865 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 2.8659297e-12 -1.4921397e-12 1.050604e-12 2500 1.0609752 9.0665848 -4590.0799 69186.83 1.0721042 4617.3553 4378.6279 4774.2563 -259.94197 54.856149 -187.34551 -45976.058 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -5.5089266e-13 -1.6768809e-12 7.8448359e-13 2600 0.55411267 3.1851603 -4602.729 69186.83 1.0721042 4633.2108 4391.9377 4783.0386 -264.67506 63.188033 -184.30718 -45977.466 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 1.403988e-12 1.0625389e-12 2.9842795e-13 2700 0.14695252 1.8033149 -4602.2681 69186.83 1.0721042 4647.4536 4377.0927 4782.258 -250.77769 57.28403 -178.9628 -45978.883 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 1.6231461e-13 -2.884526e-12 -1.4969137e-12 2800 0.26383509 1.9800379 -4568.0251 69186.83 1.0721042 4621.4531 4333.9279 4748.6942 -248.55344 63.235769 -172.46713 -45979.233 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 8.7584107e-13 -1.0767498e-12 1.1208257e-12 2846 0.063995151 0.89690944 -4554.2662 69186.83 1.0721042 4607.5827 4321.8981 4733.3178 -247.97504 67.921092 -169.77484 -45979.335 41.052645 41.052645 41.052645 1.5707963 1.5707963 1.5707963 -2.8431146e-12 -1.3725132e-12 2.3151481e-12 Loop time of 139.878 on 4 procs for 2846 steps with 6820 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 = 42496.7032537181 -45979.3313760317 -45979.3347542398 Force two-norm initial, final = 11790.527 0.89690944 Force max component initial, final = 2214.5686 0.063995151 Final line search alpha, max atom move = 0.001165511 7.458705e-05 Iterations, force evaluations = 2846 5664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.82 | 113.93 | 119.77 | 45.4 | 81.45 Bond | 0.37894 | 0.38961 | 0.41236 | 2.1 | 0.28 Kspace | 16.107 | 21.929 | 29.047 | 103.4 | 15.68 Neigh | 1.8115 | 1.8121 | 1.8125 | 0.0 | 1.30 Comm | 1.3245 | 1.334 | 1.3464 | 0.7 | 0.95 Output | 0.0055764 | 0.0056891 | 0.0060092 | 0.2 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.475 | | | 0.34 Nlocal: 1705 ave 1721 max 1677 min Histogram: 1 0 0 0 0 0 0 1 1 1 Nghost: 14226 ave 14319 max 14150 min Histogram: 1 0 1 0 0 1 0 0 0 1 Neighs: 965110 ave 1.01498e+06 max 901724 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 3860442 Ave neighs/atom = 566.04721 Ave special neighs/atom = 1.9530792 Neighbor list builds = 78 Dangerous builds = 7 undump sci log 2.3_Velocities.out