./Stage_2/2.2_Minimization.out output for 780: Na2SO4-0.5m-step 1-npt2ns-nvt2ns
Status:
finished
#-------------------------------------------------------------------------------
# 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 3000 2.2.xyz id mol type q xs ys zs
thermo 100
minimize 0.0 1.0 3000 10000
PPPM initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.2552295
grid = 30 30 30
stencil order = 5
estimated absolute RMS force accuracy = 0.0027755785
estimated relative force accuracy = 8.3585721e-06
using double precision KISS FFT
3d grid and FFT values/proc = 10648 3600
generated 0 of 10 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 6
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) = 14.89 | 15.13 | 15.3 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 5665.5143 14926.647 -2702.1937 67280.441 1.0572025 -4828.0521 13339.306 -404.67307 -288.92204 -5683.8742 8303.2155 41113.736 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -4.7748472e-12 -1.6484591e-12 -1.1766588e-11
100 134.15078 276.91032 -5809.2319 67280.441 1.0572025 5446.2304 6062.7721 5918.6933 -67.866186 82.235045 -284.60012 -37284.86 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -6.4659389e-13 -2.2026825e-13 7.7449158e-13
200 18.87631 91.151829 -5687.9907 67280.441 1.0572025 5568.2541 5796.6916 5699.0263 130.53719 126.78098 163.25071 -39744.989 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 4.0145665e-13 -4.4231285e-13 -2.0445867e-12
300 16.368128 89.974546 -5498.5125 67280.441 1.0572025 5286.7446 5738.9473 5469.8456 178.20896 117.47075 -131.36478 -40410.629 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 6.7856831e-13 -7.4429352e-13 6.5636385e-13
400 20.860251 68.413894 -5741.1883 67280.441 1.0572025 5592.9015 5950.3801 5680.2834 228.68868 70.279893 218.44458 -40759.441 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 1.5578649e-12 3.5615955e-13 -7.1587181e-13
500 7.1826523 38.758896 -5641.2996 67280.441 1.0572025 5488.7669 5778.9538 5656.1782 82.604746 18.529 196.87161 -40944.121 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 1.1457502e-13 -1.4308554e-12 -5.3379523e-13
600 5.994356 32.785903 -5765.5139 67280.441 1.0572025 5819.8557 5684.4082 5792.2779 19.672098 60.739402 139.73406 -41068.709 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -2.9740654e-12 -2.5401903e-13 2.2044588e-12
700 5.5053436 20.455054 -5701.9274 67280.441 1.0572025 5865.9146 5575.4634 5664.4042 100.95093 52.988584 147.38465 -41158.756 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 2.9959368e-12 -1.6324719e-12 2.6654234e-12
800 3.6595907 27.702365 -5705.7437 67280.441 1.0572025 5894.6378 5619.5873 5603.0059 104.53457 25.405051 160.87089 -41231.367 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -1.7656987e-12 4.0545345e-13 -2.7218228e-12
900 3.9017885 18.680318 -5677.9124 67280.441 1.0572025 5791.6637 5620.4794 5621.5942 57.425892 -66.974476 147.33967 -41275.536 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 1.483258e-13 -6.3771211e-13 -2.5215385e-12
1000 3.0187214 10.403731 -5752.2497 67280.441 1.0572025 5860.7375 5685.8504 5710.1613 82.137095 -94.844379 156.90431 -41307.827 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -9.2903463e-13 2.0872193e-14 1.1670664e-12
1100 2.38954 10.712127 -5738.4219 67280.441 1.0572025 5848.1476 5635.0931 5732.025 65.857615 -101.81711 168.21226 -41318.564 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 1.2269075e-12 2.6512126e-13 -7.8337337e-13
1200 1.8635659 6.1169624 -5718.8054 67280.441 1.0572025 5806.9634 5626.0845 5723.3682 57.418187 -66.749537 188.95497 -41323.667 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -1.9122481e-12 -1.4842572e-12 8.9872554e-13
1300 2.9589167 11.74229 -5698.9166 67280.441 1.0572025 5767.0073 5614.7234 5715.0193 47.563766 -98.349884 217.86788 -41332.831 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 1.3946622e-12 -4.8361315e-13 3.4017233e-12
1400 2.7086675 9.4943301 -5746.59 67280.441 1.0572025 5793.3763 5668.787 5777.6067 -0.98296711 -60.277593 227.3708 -41342.752 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -8.4998675e-13 4.1884274e-12 -1.2416734e-12
1500 1.5515019 8.3357551 -5770.774 67280.441 1.0572025 5818.7003 5666.0869 5827.5347 -17.50961 -27.891005 221.51746 -41352.969 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -4.4142467e-13 9.5135011e-13 -2.0252688e-12
1600 1.5472159 6.1230156 -5769.6585 67280.441 1.0572025 5890.0751 5609.4331 5809.4673 -14.947015 -36.350118 232.43097 -41359.917 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 1.1641799e-12 -9.6300745e-13 1.0076384e-12
1700 1.4095045 7.5883413 -5772.316 67280.441 1.0572025 5869.5597 5635.2313 5812.1572 -11.392086 -56.984962 210.80405 -41363.291 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -5.6166183e-13 -2.0494717e-13 -1.7308377e-12
1800 1.9616623 8.3275934 -5761.023 67280.441 1.0572025 5885.0071 5592.5246 5805.5371 10.445062 -48.126773 198.23753 -41374.887 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -8.6819441e-13 5.6443739e-13 1.7059687e-12
1900 1.6877592 10.034569 -5782.3158 67280.441 1.0572025 5903.7924 5612.0317 5831.1232 28.456801 -28.468566 211.96903 -41383.539 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -8.7219121e-13 -9.9431574e-13 2.1630475e-12
2000 0.29418693 1.7232942 -5785.3513 67280.441 1.0572025 5907.601 5623.2558 5825.1971 23.979325 -34.051899 207.58971 -41384.838 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -7.7415852e-13 -1.4249713e-12 1.4286905e-12
2100 1.4551501 6.2067585 -5749.5532 67280.441 1.0572025 5873.171 5592.547 5782.9417 11.452299 -61.364312 185.73007 -41386.97 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -2.2515323e-13 1.2079227e-13 -5.5577765e-13
2200 0.31865888 2.1758743 -5748.3052 67280.441 1.0572025 5873.2659 5599.5642 5772.0856 7.9118707 -54.397936 186.71168 -41388.198 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 -1.6721624e-12 -4.3076653e-13 -3.599343e-13
2300 1.1663907 6.8294945 -5730.1454 67280.441 1.0572025 5860.4235 5580.5983 5749.4143 13.157387 -55.011287 178.11933 -41389.56 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 1.4274137e-12 6.0074168e-12 -2.3030466e-12
2400 0.37145182 2.3021851 -5721.2395 67280.441 1.0572025 5861.2456 5566.2446 5736.2284 6.7282081 -58.285047 184.36932 -41390.781 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 3.1097347e-12 6.4837025e-14 7.327472e-15
2445 0.10929281 0.93832721 -5721.0258 67280.441 1.0572025 5863.6561 5564.5188 5734.9024 2.7580118 -58.194915 185.95684 -41390.893 40.67207 40.67207 40.67207 1.5707963 1.5707963 1.5707963 9.6200825e-14 4.2221782e-12 3.2446268e-13
Loop time of 79.9927 on 8 procs for 2445 steps with 6800 atoms
99.1% CPU use with 8 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
41113.7357751442 -41390.8932104603 -41390.8927836117
Force two-norm initial, final = 14926.647 0.93832721
Force max component initial, final = 5665.5143 0.10929281
Final line search alpha, max atom move = 0.0011391485 0.00012450074
Iterations, force evaluations = 2445 4703
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 59.076 | 62.634 | 68.831 | 42.0 | 78.30
Bond | 0.20552 | 0.21573 | 0.22059 | 1.0 | 0.27
Kspace | 8.5903 | 14.768 | 18.295 | 86.4 | 18.46
Neigh | 0.87627 | 0.87663 | 0.87704 | 0.0 | 1.10
Comm | 1.1712 | 1.1901 | 1.2113 | 1.5 | 1.49
Output | 0.0052332 | 0.0052806 | 0.0055965 | 0.2 | 0.01
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.3038 | | | 0.38
Nlocal: 850 ave 884 max 817 min
Histogram: 2 0 0 1 2 0 0 0 2 1
Nghost: 10505.5 ave 10596 max 10454 min
Histogram: 2 1 1 1 1 0 0 1 0 1
Neighs: 493490 ave 542552 max 460289 min
Histogram: 2 1 1 1 0 1 0 0 0 2
Total # of neighbors = 3947924
Ave neighs/atom = 580.57706
Ave special neighs/atom = 2.0176471
Neighbor list builds = 56
Dangerous builds = 1
undump sci
log 2.3_Velocities.out