#------------------------------------------------------------------------------- # 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) = 0.25538038 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0026185817 estimated relative force accuracy = 7.8857811e-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) = 15.15 | 15.26 | 15.57 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 1512.3174 8311.7827 -25001.359 66726.301 1.0011033 23474.55 26570.11 24959.417 -973.27115 1891.7826 -5885.7869 31134.764 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 9.094947e-13 -5.9259264e-12 -8.6686214e-13 100 27.067078 181.27365 -5428.5185 66726.301 1.0011033 5296.5244 5880.0931 5108.9382 -57.207443 -74.718867 140.55741 -29022.413 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -1.563194e-12 -9.6989083e-13 -1.3322676e-12 200 77.179912 170.40281 -5280.3881 66726.301 1.0011033 5241.1354 5667.1991 4932.8297 126.6218 177.7545 -95.430613 -30897.595 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 6.8656192e-13 9.7699626e-14 -1.5099033e-12 300 9.9306839 48.969936 -5343.9227 66726.301 1.0011033 5189.6575 5686.3383 5155.7722 129.75956 155.64103 45.478628 -31450.573 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 5.2935434e-13 -1.9468871e-12 -2.0117241e-12 400 15.499132 49.477327 -5453.284 66726.301 1.0011033 5296.4607 5689.3213 5374.0702 109.40056 127.90905 48.032702 -31715.728 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 2.3980817e-12 5.2979843e-13 1.18483e-12 500 7.6874008 28.297151 -5448.2169 66726.301 1.0011033 5260.7883 5696.381 5387.4814 159.49733 32.911871 22.004682 -31869.796 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -5.1070259e-13 -7.1853634e-13 -3.5926817e-13 600 15.735087 40.30332 -5380.0812 66726.301 1.0011033 5121.6545 5720.6758 5297.9134 113.61294 42.029872 -51.797238 -31970.643 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -1.7950086e-12 -2.1795898e-12 -1.9770852e-12 700 2.4760909 15.365807 -5463.7833 66726.301 1.0011033 5247.5877 5767.7662 5375.996 148.1563 21.402198 -11.99638 -32032.483 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -3.0153657e-13 2.0778934e-12 2.5646152e-13 800 3.0183642 19.436702 -5425.1454 66726.301 1.0011033 5218.1639 5775.5829 5281.6895 178.68565 -6.4706911 -2.4485982 -32061.449 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -5.1603166e-13 -1.2714274e-12 3.3167913e-13 900 3.3035007 18.190879 -5536.274 66726.301 1.0011033 5352.5088 5875.4864 5380.8269 119.58395 -2.1516071 -49.096489 -32102.407 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -2.2354341e-13 5.8708594e-13 -1.2567725e-13 1000 2.3018688 11.788951 -5477.9973 66726.301 1.0011033 5271.2225 5795.9508 5366.8187 147.73285 -45.615141 -115.87266 -32125.64 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -2.8110847e-13 8.9128704e-13 -1.4477308e-13 1100 4.1921643 16.755503 -5531.0402 66726.301 1.0011033 5342.6069 5847.2185 5403.2953 167.24465 -46.454157 -131.59838 -32146.591 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -1.6431301e-12 2.5284219e-12 2.0865532e-12 1200 0.55898437 3.3487448 -5548.434 66726.301 1.0011033 5349.8548 5846.9235 5448.5236 170.43047 -62.263177 -111.41143 -32154.656 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 1.7303936e-12 3.1369352e-12 7.6572082e-13 1300 1.9815674 9.5086771 -5594.4192 66726.301 1.0011033 5380.0676 5919.2955 5483.8944 179.13681 -72.748279 -94.469008 -32158.666 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 7.8781426e-13 6.9810824e-13 -2.1036506e-12 1400 1.2358833 5.7982626 -5613.5968 66726.301 1.0011033 5376.7218 5933.8974 5530.1714 201.84377 -78.240505 -87.868261 -32163.742 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 1.2063961e-12 -3.016476e-12 -9.6136987e-13 1500 2.465785 9.4647632 -5677.9969 66726.301 1.0011033 5433.0658 6039.4069 5561.5178 185.29934 -68.166155 -115.96727 -32168.489 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -4.2499337e-13 -2.7400304e-12 -5.062617e-14 1600 2.3205808 9.7636165 -5660.124 66726.301 1.0011033 5388.5829 6043.3779 5548.4112 199.16438 -67.725384 -119.57105 -32171.716 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -2.4535929e-13 1.2603252e-12 -7.7871043e-13 1700 2.1862147 11.230315 -5649.2042 66726.301 1.0011033 5330.0896 6087.5844 5529.9386 176.64194 -53.239416 -104.05306 -32178.803 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 1.1809997e-12 2.2049029e-12 2.653433e-12 1800 0.80947458 5.432817 -5644.0617 66726.301 1.0011033 5312.4769 6100.7429 5518.9652 181.51959 -36.637925 -111.48157 -32189.149 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -3.3617553e-13 6.1095573e-13 1.5876189e-13 1900 2.1028987 10.658655 -5603.7813 66726.301 1.0011033 5305.4332 6075.9122 5429.9983 205.02063 -18.488128 -131.69995 -32196.571 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 2.459144e-12 -4.733991e-13 -3.1536995e-12 2000 1.8673875 11.295936 -5631.164 66726.301 1.0011033 5345.9821 6097.096 5450.4139 248.69703 -4.1910669 -126.37589 -32204.282 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -4.5374815e-13 5.2763349e-13 1.139755e-12 2100 1.7172348 9.6529763 -5661.5514 66726.301 1.0011033 5367.5935 6124.2694 5492.7913 243.16069 -20.597005 -104.36261 -32214.756 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -1.8899327e-12 -2.2387647e-13 -1.6386892e-13 2200 0.1541695 1.2288948 -5666.997 66726.301 1.0011033 5376.5406 6120.1903 5504.2601 246.11606 -9.5882543 -98.268379 -32216.304 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -4.0608905e-12 3.7210235e-12 -8.4438012e-13 2300 0.76271878 4.2349234 -5672.6153 66726.301 1.0011033 5385.9895 6117.0677 5514.7887 238.73419 -2.5723219 -91.367676 -32217.427 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 2.5667801e-12 7.4629192e-13 -4.047318e-13 2400 2.7646992 9.095576 -5651.9983 66726.301 1.0011033 5342.1394 6097.893 5515.9624 238.15408 -11.801592 -102.23111 -32220.216 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 1.6777135e-12 -1.2759793e-12 8.6242125e-13 2500 0.4369557 2.7877746 -5677.1929 66726.301 1.0011033 5372.3316 6121.9175 5537.3295 233.682 -16.978235 -95.489928 -32222.846 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 -5.4467542e-13 -2.8171909e-14 -1.3633539e-12 2600 0.24719715 1.7300393 -5702.9959 66726.301 1.0011033 5402.9709 6150.3658 5555.6511 254.41918 -14.87162 -88.054322 -32223.442 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 2.0038415e-12 1.2163603e-12 3.489431e-13 2700 0.26010219 1.3414888 -5694.5956 66726.301 1.0011033 5402.1222 6132.4993 5549.1653 260.61638 -13.611282 -90.731783 -32223.972 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 9.6305602e-13 2.4749092e-12 -8.7949092e-13 2731 0.19174918 0.94441164 -5693.2429 66726.301 1.0011033 5404.3301 6129.7027 5545.6961 259.12358 -12.420217 -89.015236 -32224.051 40.5601 40.5601 40.5601 1.5707963 1.5707963 1.5707963 2.1095833e-12 -3.7360115e-12 1.9462487e-12 Loop time of 126.113 on 4 procs for 2731 steps with 6668 atoms 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = 31134.7638067741 -32224.0503941759 -32224.0510862912 Force two-norm initial, final = 8311.7827 0.94441164 Force max component initial, final = 1512.3174 0.19174918 Final line search alpha, max atom move = 0.00085236901 0.00016344106 Iterations, force evaluations = 2731 5421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.168 | 102.79 | 109.29 | 46.3 | 81.51 Bond | 0.3177 | 0.33075 | 0.34218 | 1.5 | 0.26 Kspace | 13.524 | 20.036 | 26.648 | 104.7 | 15.89 Neigh | 1.2732 | 1.2735 | 1.2739 | 0.0 | 1.01 Comm | 1.2906 | 1.2966 | 1.3063 | 0.5 | 1.03 Output | 0.0053518 | 0.0054302 | 0.005655 | 0.2 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3769 | | | 0.30 Nlocal: 1667 ave 1709 max 1622 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 14339.2 ave 14430 max 14294 min Histogram: 2 0 1 0 0 0 0 0 0 1 Neighs: 956634 ave 1.00707e+06 max 876269 min Histogram: 1 0 0 0 0 0 1 0 1 1 Total # of neighbors = 3826538 Ave neighs/atom = 573.86593 Ave special neighs/atom = 1.9976005 Neighbor list builds = 58 Dangerous builds = 2 undump sci log 2.3_Velocities.out