#------------------------------------------------------------------------------- # 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 = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2507789 grid = 30 30 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0034789377 estimated relative force accuracy = 1.0476718e-05 using double precision KISS FFT 3d grid and FFT values/proc = 6292 1800 generated 0 of 28 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 13 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) = 11.19 | 12.62 | 14.05 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 0 111.35561 2770.9904 13373.259 137108.63 0.6335873 -13741.337 -14012.14 -12366.299 -22.322636 -227.84481 70.746279 -122256.21 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -2.8421709e-12 -1.9042545e-12 3.4106051e-12 100 23.180585 105.75536 -3056.9016 137108.63 0.6335873 3255.641 3356.5068 2558.557 -17.209556 -7.5900713 -53.428146 -130964.01 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -5.9596772e-13 -1.8722801e-12 1.0942358e-12 200 10.927946 57.40386 -2092.5454 137108.63 0.6335873 2539.8073 2474.9953 1262.8337 -37.785056 -35.894869 -34.17013 -131364.64 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 1.0560441e-12 -1.18483e-12 -6.750156e-13 300 7.8192072 47.084298 -1581.535 137108.63 0.6335873 2092.0289 2124.472 528.10416 -55.124544 -28.28804 -120.42966 -131539.7 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -1.5258905e-12 1.7612578e-12 -1.8811619e-12 400 3.858328 29.845311 -1346.6546 137108.63 0.6335873 1919.8389 1836.5953 283.52953 -48.215172 -51.765333 -100.90548 -131637.81 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -2.1538327e-12 1.8260948e-12 -2.319922e-12 500 5.8750916 23.051239 -1280.5621 137108.63 0.6335873 1929.4919 1739.144 173.05037 -17.249424 -31.450748 -98.132536 -131690.07 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 3.9649395e-12 1.811884e-13 7.0299322e-13 600 3.6462578 14.025806 -1291.6923 137108.63 0.6335873 1957.0304 1749.1547 168.89177 18.080565 -15.059175 -106.35674 -131716.32 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -5.9063865e-13 -4.7961635e-13 2.3419044e-12 700 2.5012126 11.307906 -1289.6886 137108.63 0.6335873 1948.718 1748.3774 171.97046 24.085229 -27.220423 -70.773848 -131725.98 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -4.445333e-13 5.102585e-13 -2.2437607e-12 800 5.9614813 23.160737 -1258.409 137108.63 0.6335873 1917.04 1723.9876 134.19952 39.494335 5.5225097 -53.287034 -131753.8 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -7.5850437e-13 1.2541079e-12 -2.3256952e-12 900 1.689045 9.7815715 -1283.4172 137108.63 0.6335873 1952.6077 1741.764 155.87987 36.144098 -10.368465 -79.582466 -131778.35 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -1.9588775e-12 2.7386982e-12 -2.070788e-12 1000 0.62044145 3.7552687 -1286.1162 137108.63 0.6335873 1960.9776 1747.4818 149.88918 35.716526 -4.5469489 -80.254168 -131781.35 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -2.1510571e-12 5.2399196e-12 -1.8651747e-14 Loop time of 16.5781 on 32 procs for 1000 steps with 6387 atoms 98.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -122256.212448933 -131781.343615115 -131781.349257348 Force two-norm initial, final = 2770.9904 3.7552687 Force max component initial, final = 111.35561 0.62044145 Final line search alpha, max atom move = 0.0021093625 0.0013087359 Iterations, force evaluations = 1000 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00080939 | 4.8358 | 12.272 | 224.2 | 29.17 Bond | 0.0013218 | 0.019132 | 0.039472 | 11.0 | 0.12 Kspace | 3.3253 | 10.806 | 15.779 | 151.5 | 65.18 Neigh | 0.31467 | 0.31776 | 0.32167 | 0.3 | 1.92 Comm | 0.11118 | 0.38907 | 0.55203 | 24.0 | 2.35 Output | 0.0071256 | 0.0071342 | 0.0072976 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2033 | | | 1.23 Nlocal: 199.594 ave 431 max 0 min Histogram: 12 1 3 0 0 3 1 0 0 12 Nghost: 3980 ave 8130 max 5 min Histogram: 4 4 4 0 4 4 1 3 4 4 Neighs: 97605.9 ave 257565 max 0 min Histogram: 16 0 0 0 3 1 3 1 3 5 Total # of neighbors = 3123388 Ave neighs/atom = 489.0227 Ave special neighs/atom = 1.8738062 Neighbor list builds = 31 Dangerous builds = 0 undump sci log 2.3_Velocities.out