#------------------------------------------------------------------------------- # 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) = 11.18 | 12.69 | 14.02 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 10726.388 25108.215 -12904.885 137108.63 0.6335873 5837.4948 14224.305 18652.854 1912.6225 -1324.2733 4251.1285 -94156.046 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 1.9099389e-11 1.3642421e-12 -4.0927262e-12 100 30.203373 123.10924 -2340.5262 137108.63 0.6335873 2355.3835 2654.0037 2012.1915 -57.819651 -0.27722878 22.398741 -130559.9 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -3.0286884e-12 1.4015455e-12 7.0343731e-13 200 24.51524 81.829134 -1720.0456 137108.63 0.6335873 1742.8288 2219.7028 1197.6052 -24.003351 45.76659 -37.83209 -131190.88 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -7.8337337e-13 -3.1787906e-12 1.2914114e-12 300 12.418634 38.663311 -1252.7265 137108.63 0.6335873 1407.8663 1863.8472 486.46588 -32.401692 81.109531 92.036171 -131438.05 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -2.4904523e-12 -4.9027449e-13 -2.4469315e-13 400 3.0329379 21.154743 -1040.5546 137108.63 0.6335873 1210.1157 1664.8436 246.70439 25.328069 76.108411 87.094366 -131511.34 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 1.9246826e-12 -1.1888268e-12 2.3361313e-12 500 3.9627112 17.978053 -978.27971 137108.63 0.6335873 1191.2788 1607.3207 136.23967 18.16824 53.599676 96.605857 -131548.59 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 2.3119284e-12 1.4030999e-12 -9.7855057e-13 600 2.5723591 11.748196 -1010.2627 137108.63 0.6335873 1228.148 1650.2117 152.4283 2.9694221 30.779085 104.34117 -131566.22 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 2.4904523e-12 4.176659e-13 8.0269125e-14 700 1.7293278 12.837208 -1025.196 137108.63 0.6335873 1257.8354 1661.0314 156.72122 -12.477592 33.463183 95.155487 -131579.17 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 1.9444168e-12 -1.0308143e-12 1.0974555e-12 800 2.3382729 11.514404 -1000.6239 137108.63 0.6335873 1238.4649 1637.1705 126.23623 -15.837885 21.40065 98.15231 -131594.15 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 4.7917226e-13 -1.1262102e-12 9.4613206e-13 900 1.0553467 4.9464622 -1004.9102 137108.63 0.6335873 1251.3273 1630.0873 133.31593 -6.3363412 23.122864 92.268382 -131599.2 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 2.3101521e-12 1.9528823e-12 -3.7903292e-12 1000 0.87079755 5.3657396 -1005.0412 137108.63 0.6335873 1245.9014 1632.9729 136.24937 -4.892951 24.734748 106.11014 -131602.78 40.281352 40.281352 84.5 1.5707963 1.5707963 1.5707963 -2.7697844e-12 1.3846702e-12 -1.6109336e-12 Loop time of 16.424 on 32 procs for 1000 steps with 6387 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 = -94156.0464304037 -131602.759210202 -131602.778033717 Force two-norm initial, final = 25108.215 5.3657396 Force max component initial, final = 10726.388 0.87079755 Final line search alpha, max atom move = 0.002375971 0.0020689898 Iterations, force evaluations = 1000 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00076445 | 4.9594 | 13.143 | 232.8 | 30.20 Bond | 0.0011381 | 0.019251 | 0.04077 | 12.3 | 0.12 Kspace | 2.3051 | 10.542 | 15.605 | 161.1 | 64.19 Neigh | 0.32795 | 0.32955 | 0.33212 | 0.2 | 2.01 Comm | 0.15088 | 0.37451 | 0.50882 | 21.6 | 2.28 Output | 0.0064075 | 0.0064199 | 0.0065688 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1927 | | | 1.17 Nlocal: 199.594 ave 448 max 0 min Histogram: 16 0 0 0 0 0 0 4 2 10 Nghost: 3950.72 ave 7597 max 281 min Histogram: 8 0 0 8 0 0 8 0 0 8 Neighs: 98454.9 ave 268996 max 0 min Histogram: 16 0 0 0 3 1 4 0 4 4 Total # of neighbors = 3150558 Ave neighs/atom = 493.27666 Ave special neighs/atom = 1.8738062 Neighbor list builds = 31 Dangerous builds = 0 undump sci log 2.3_Velocities.out