#------------------------------------------------------------------------------- # 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 = 0.0108 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25058007 grid = 30 30 50 stencil order = 5 estimated absolute RMS force accuracy = 0.003281826 estimated relative force accuracy = 9.8831215e-06 using double precision KISS FFT 3d grid and FFT values/proc = 6292 1800 generated 0 of 36 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) = 11.27 | 12.86 | 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 0 118.88584 2659.0403 12566.776 139013.56 0.61716203 -12904.597 -12774.393 -12021.337 150.9149 -191.99738 -5.8318264 -97222.563 40.632406 40.632406 84.2 1.5707963 1.5707963 1.5707963 -6.8212103e-13 1.5827339e-12 6.8212103e-13 100 50.265882 129.75207 -3493.6364 139013.56 0.61716203 3759.9964 3789.0303 2931.8824 -120.62171 -76.094996 -272.70247 -106141.19 40.632406 40.632406 84.2 1.5707963 1.5707963 1.5707963 -2.7533531e-13 -7.7093887e-13 4.206413e-12 200 25.810219 77.884144 -2547.1094 139013.56 0.61716203 2904.5918 3137.9544 1598.7819 -145.12283 -108.45853 -240.54636 -106603.06 40.632406 40.632406 84.2 1.5707963 1.5707963 1.5707963 -8.31335e-13 5.5067062e-13 -7.7093887e-13 300 9.6180172 35.599737 -2007.2705 139013.56 0.61716203 2480.3624 2656.1671 885.28205 -57.689522 -105.40138 -243.30183 -106779.31 40.632406 40.632406 84.2 1.5707963 1.5707963 1.5707963 -4.360956e-13 -2.1316282e-14 -3.80318e-12 400 9.9614291 31.076449 -1608.2662 139013.56 0.61716203 2175.0433 2246.948 402.80742 -19.748296 -80.985642 -215.13056 -106851.86 40.632406 40.632406 84.2 1.5707963 1.5707963 1.5707963 2.2111202e-12 1.0533796e-12 -1.7230661e-13 500 5.4115513 25.430172 -1388.7419 139013.56 0.61716203 2006.5973 2015.3934 144.23489 -21.135891 -72.427267 -197.43995 -106890.31 40.632406 40.632406 84.2 1.5707963 1.5707963 1.5707963 9.537926e-13 -1.5154544e-12 1.1119994e-12 600 2.6705764 16.205467 -1341.2466 139013.56 0.61716203 1979.9232 1959.4954 84.321056 9.6485161 -25.608119 -217.53622 -106927.34 40.632406 40.632406 84.2 1.5707963 1.5707963 1.5707963 -1.0733636e-12 -8.233414e-13 -6.5303318e-13 700 2.1664875 12.44819 -1342.5998 139013.56 0.61716203 1995.666 1931.5009 100.63257 7.8584007 -24.510262 -218.59289 -106950.86 40.632406 40.632406 84.2 1.5707963 1.5707963 1.5707963 1.662892e-12 1.8323121e-12 -3.6015635e-12 800 2.2623636 10.985643 -1343.1159 139013.56 0.61716203 1962.4782 1958.9689 107.90059 13.037812 -3.7598428 -232.0994 -106965.1 40.632406 40.632406 84.2 1.5707963 1.5707963 1.5707963 6.6813222e-13 1.4173107e-12 -1.1719514e-12 900 2.8220983 8.7814663 -1320.4234 139013.56 0.61716203 1931.688 1945.9679 83.614292 25.567867 6.2686205 -236.24623 -106972.96 40.632406 40.632406 84.2 1.5707963 1.5707963 1.5707963 -3.8193892e-12 -1.0933476e-12 -6.7679196e-13 1000 1.2956007 9.2259862 -1313.9275 139013.56 0.61716203 1934.7573 1932.1604 74.864657 13.353919 5.4245903 -229.66545 -106977.33 40.632406 40.632406 84.2 1.5707963 1.5707963 1.5707963 -2.7333691e-12 -6.6791017e-13 -1.0622614e-12 Loop time of 15.8809 on 32 procs for 1000 steps with 6563 atoms 98.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -97222.56293951 -106977.25321032 -106977.32529103 Force two-norm initial, final = 2659.0403 9.2259862 Force max component initial, final = 118.88584 1.2956007 Final line search alpha, max atom move = 0.0014223151 0.0018427525 Iterations, force evaluations = 1000 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00094609 | 4.8552 | 12.347 | 229.4 | 30.57 Bond | 0.0013877 | 0.018986 | 0.039956 | 12.0 | 0.12 Kspace | 2.5985 | 10.138 | 15.078 | 160.1 | 63.84 Neigh | 0.287 | 0.28867 | 0.29105 | 0.2 | 1.82 Comm | 0.17095 | 0.38116 | 0.51138 | 20.8 | 2.40 Output | 0.0072243 | 0.0072359 | 0.007387 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1919 | | | 1.21 Nlocal: 205.094 ave 444 max 0 min Histogram: 16 0 0 0 0 0 0 0 6 10 Nghost: 4018.56 ave 7600 max 441 min Histogram: 8 0 0 8 0 0 8 0 0 8 Neighs: 102563 ave 274450 max 0 min Histogram: 16 0 0 0 4 0 0 4 4 4 Total # of neighbors = 3282023 Ave neighs/atom = 500.07969 Ave special neighs/atom = 1.9037026 Neighbor list builds = 29 Dangerous builds = 0 undump sci log 2.3_Velocities.out