#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32401103 grid = 40 40 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0030169466 estimated relative force accuracy = 9.0854452e-06 using double precision KISS FFT 3d grid and FFT values/proc = 11664 4800 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 7 7 15 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) = 11.69 | 13.19 | 14.09 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 53.761533 928.52011 -2559.2642 132862.09 0.91376733 2466.7351 2149.9262 3061.1314 -147.96832 -27.101917 110.10894 -161254.12 40 40 83.038805 1.5707963 1.5707963 1.5707963 9.2370556e-13 -1.0409451e-12 -6.1106675e-13 100 22.023984 100.62051 -199.98892 132862.09 0.91376733 226.65528 50.036776 323.27472 -24.154427 -183.19189 3.6384965 -168026.63 40 40 83.038805 1.5707963 1.5707963 1.5707963 5.5777605e-13 -8.8640206e-13 -8.7219121e-13 200 16.853344 78.94138 -90.920633 132862.09 0.91376733 175.45646 -80.98183 178.28727 -39.204214 -76.625933 19.538281 -168660.26 40 40 83.038805 1.5707963 1.5707963 1.5707963 9.3791641e-13 6.2683192e-13 1.2860824e-12 300 11.98107 53.509097 -11.419849 132862.09 0.91376733 79.815206 -220.52434 174.96869 -44.805786 -35.034813 -19.448236 -168945.72 40 40 83.038805 1.5707963 1.5707963 1.5707963 3.7836401e-13 -2.3669955e-12 5.8086869e-13 400 5.7080904 37.817337 -34.399836 132862.09 0.91376733 59.122541 -234.37163 278.4486 -53.486996 -33.554823 50.843521 -169095.2 40 40 83.038805 1.5707963 1.5707963 1.5707963 -1.4175328e-12 -1.0318413e-12 1.4690471e-12 500 10.567157 37.83565 -98.558155 132862.09 0.91376733 136.45836 -124.06501 283.28112 -40.222536 -60.046702 52.500292 -169221.46 40 40 83.038805 1.5707963 1.5707963 1.5707963 2.3980817e-12 -1.7905677e-12 7.3807627e-13 600 7.0181432 33.029428 -154.75976 132862.09 0.91376733 122.21641 -24.473027 366.5359 -31.85389 -24.867124 87.440499 -169317.66 40 40 83.038805 1.5707963 1.5707963 1.5707963 -1.4281909e-12 -3.0357938e-12 -1.4219736e-12 700 4.6225863 18.379981 -175.39832 132862.09 0.91376733 119.20666 -0.66868626 407.657 -48.617298 -9.248353 71.970849 -169369.93 40 40 83.038805 1.5707963 1.5707963 1.5707963 -9.4502184e-13 1.6617818e-12 1.1395329e-12 800 3.9000317 14.530611 -159.33153 132862.09 0.91376733 94.309046 0.62639292 383.05915 -20.549249 0.9480361 76.537227 -169401.33 40 40 83.038805 1.5707963 1.5707963 1.5707963 -1.5418777e-12 -2.4402702e-12 1.6218138e-12 900 6.7979052 25.520054 -162.44847 132862.09 0.91376733 92.362505 -36.003325 430.98624 2.7225767 -3.0840644 76.546118 -169438.5 40 40 83.038805 1.5707963 1.5707963 1.5707963 1.4084289e-12 -1.1595169e-12 2.6378899e-13 1000 3.3772268 15.090572 -173.434 132862.09 0.91376733 100.32181 -52.923261 472.90345 -35.805914 0.96908202 107.69785 -169463.38 40 40 83.038805 1.5707963 1.5707963 1.5707963 5.2757798e-13 5.2691185e-13 -1.7319479e-14 Loop time of 11.3364 on 32 procs for 1000 steps with 9101 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -161254.120831682 -169463.179072442 -169463.376908169 Force two-norm initial, final = 928.52011 15.090572 Force max component initial, final = 53.761533 3.3772268 Final line search alpha, max atom move = 0.0015920218 0.0053766186 Iterations, force evaluations = 1000 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015431 | 3.7734 | 6.6145 | 139.1 | 33.29 Bond | 0.0021788 | 0.025211 | 0.039548 | 9.0 | 0.22 Kspace | 3.8309 | 6.6917 | 10.52 | 105.6 | 59.03 Neigh | 0.2365 | 0.23743 | 0.23878 | 0.1 | 2.09 Comm | 0.24411 | 0.43608 | 0.52173 | 15.9 | 3.85 Output | 0.0053132 | 0.0053268 | 0.0054808 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1672 | | | 1.48 Nlocal: 284.406 ave 455 max 0 min Histogram: 8 0 0 3 1 0 0 3 2 15 Nghost: 3928.88 ave 6085 max 1040 min Histogram: 4 4 0 4 0 4 0 4 4 8 Neighs: 86721 ave 153034 max 0 min Histogram: 8 4 0 0 0 0 0 8 0 12 Total # of neighbors = 2775071 Ave neighs/atom = 304.91935 Ave special neighs/atom = 1.8929788 Neighbor list builds = 34 Dangerous builds = 0 undump sci log 2.3_Minimization.out