#-------------------------------------------------------------------------------
# Stage 2.3: 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
fix 2_3_1 all box/relax x 0.987 y 0.987 z 0.987 couple none vmax 0.01 dilate all
dump sci all custom 1000 2.3.xyz id mol type q xs ys zs
thermo 100
minimize 0.0 1.0 1000 10000
PPPM initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.32375525
grid = 36 36 64
stencil order = 5
estimated absolute RMS force accuracy = 0.003138229
estimated relative force accuracy = 9.4506836e-06
using double precision KISS FFT
3d grid and FFT values/proc = 9375 2592
generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule
Per MPI rank memory allocation (min/avg/max) = 11.45 | 12.81 | 13.71 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 9.3887765 26.688975 -562.17653 94872.81 0.91564997 716.38047 451.46992 518.67919 7.1335712 16.21301 286.28687 -130987.77 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 9.9875663e-13 3.579359e-13 1.279199e-12
100 11.268498 37.709485 -63.648125 94231.274 0.92188381 86.623743 54.42297 49.897663 8.825625 27.993045 284.81986 -130992.1 34.221904 34.326591 80.215855 1.5707963 1.5707963 1.5707963 7.9491969e-14 1.801892e-12 -7.9225515e-13
200 16.901197 49.356161 -74.987641 94324.001 0.92097753 49.017386 89.556932 86.388606 24.331503 17.618682 298.72869 -130994.33 34.224423 34.343347 80.249707 1.5707963 1.5707963 1.5707963 -8.397727e-13 -1.1182166e-12 -2.6201263e-13
300 12.043949 43.49813 35.164379 94330.523 0.92091386 -59.983756 -14.749123 -30.760259 1.6456489 48.102548 318.11791 -130996.44 34.220932 34.350983 80.245602 1.5707963 1.5707963 1.5707963 3.8546943e-13 -8.8462571e-13 4.320988e-13
400 5.7814346 50.987818 5.33309 94233.215 0.92186482 18.774752 -23.751122 -11.0229 2.7446923 29.348951 304.39435 -130999.06 34.202344 34.348961 80.211112 1.5707963 1.5707963 1.5707963 1.1244339e-12 1.4672707e-12 2.0605739e-13
500 12.590805 51.858202 -20.461527 94098.676 0.92318287 4.245287 37.928911 19.210383 10.046155 29.677812 283.84566 -131000.36 34.189213 34.337982 80.152973 1.5707963 1.5707963 1.5707963 6.8478556e-13 2.5135449e-13 -7.2564177e-13
600 14.854944 49.15598 -11.078428 94122.528 0.92294892 -2.6875998 7.1066146 28.81627 3.2329742 18.072938 307.77836 -131009.5 34.192204 34.336451 80.16985 1.5707963 1.5707963 1.5707963 1.1883827e-12 1.2700951e-13 -3.1952219e-13
700 24.085372 35.4718 7.4611324 94140.196 0.92277571 -14.99777 17.213748 -24.599375 -0.49866448 -6.1336758 305.95534 -131012.74 34.194001 34.342551 80.166446 1.5707963 1.5707963 1.5707963 -1.110334e-12 -2.4894531e-12 -1.2789769e-13
800 3.1909795 13.072046 13.694992 94173.654 0.92244786 -7.4379514 -14.427849 -19.219175 -3.4020113 0.83299285 310.33656 -131015.43 34.207089 34.341412 80.16691 1.5707963 1.5707963 1.5707963 -1.0984547e-12 -5.6066263e-14 -1.1191048e-13
900 3.1609264 11.500346 -13.247164 94189.279 0.92229483 45.889327 24.519898 -30.667735 -8.0447417 -20.603817 314.87246 -131019.83 34.219808 34.341547 80.150096 1.5707963 1.5707963 1.5707963 2.2519764e-12 -1.0298429e-12 -1.9397817e-12
1000 2.8097631 15.669327 16.020616 94158.658 0.92259477 -16.224776 -21.833688 -10.003383 -8.8383248 -19.337367 313.26926 -131020.5 34.215568 34.338749 80.140498 1.5707963 1.5707963 1.5707963 -1.318945e-13 -1.2598811e-12 3.8902215e-13
Loop time of 12.9427 on 32 procs for 1000 steps with 6387 atoms
99.0% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-130987.771007039 -131020.504326873 -131020.508127045
Force two-norm initial, final = 1376.5191 40.76251
Force max component initial, final = 992.56586 28.642507
Final line search alpha, max atom move = 6.0308324e-06 0.00017273816
Iterations, force evaluations = 1000 2211
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0098381 | 3.5808 | 6.487 | 136.7 | 27.67
Bond | 0.0017124 | 0.026186 | 0.044447 | 9.5 | 0.20
Kspace | 3.8184 | 6.7585 | 10.382 | 100.7 | 52.22
Neigh | 0.054878 | 0.055139 | 0.055479 | 0.1 | 0.43
Comm | 0.25979 | 0.45009 | 0.53787 | 16.2 | 3.48
Output | 0.0041212 | 0.0041304 | 0.0042758 | 0.0 | 0.03
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 2.068 | | | 15.98
Nlocal: 199.594 ave 322 max 0 min
Histogram: 8 0 0 4 0 0 0 0 7 13
Nghost: 3396.56 ave 5202 max 898 min
Histogram: 4 4 0 4 0 4 3 1 2 10
Neighs: 60180.1 ave 112261 max 0 min
Histogram: 11 1 0 0 0 0 0 6 8 6
Total # of neighbors = 1925764
Ave neighs/atom = 301.51307
Ave special neighs/atom = 1.8738062
Neighbor list builds = 12
Dangerous builds = 4
undump sci
unfix 2_3_1
log 2.4_Velocities.out