LAMMPS (7 Jan 2022) using 1 OpenMP thread(s) per MPI task log 2.1_Initialize.out #------------------------------------------------------------------------------- # Stage 2.1: Initialize LAMMPS run for 3-d periodic #------------------------------------------------------------------------------- units real boundary p p p atom_style full pair_style lj/class2/coul/long 12 pair_modify mix sixthpower pair_modify tail yes bond_style class2 angle_style class2 dihedral_style class2 improper_style class2 special_bonds lj 0.0 0.0 1.0 coul 0.0 0.0 1.0 box tilt large read_data structure.dat Reading data file ... orthogonal box = (0 0 0) to (29.25318 24.458 21) 4 by 4 by 2 MPI processor grid reading atoms ... 1440 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 6 = max angles/atom scanning impropers ... 4 = max impropers/atom reading bonds ... 960 bonds reading angles ... 720 angles reading impropers ... 240 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 4 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.015 seconds include parameters.dat bond_coeff 1 1.5325 277.56 -433.25 2922.8 # o1S- s4o- bond_coeff 2 0.97 563.28 -1428.2 1902.1 # h* o* angle_coeff 1 109.47 87.637 -98.528 174.89 # o1S- s4o- o1S- angle_coeff 2 103.7 49.84 -11.6 -8 # h* o* h* dihedral_coeff 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # xxx xxx xxx xxx improper_coeff 1 0 0 # * s_ * * angle_coeff 1 bb 130.45 1.5325 1.5325 # o1S- s4o- o1S- angle_coeff 2 bb -9.5 0.97 0.97 # h* o* h* angle_coeff 1 ba 0.0 0.0 1.5325 1.5325 # o1S- s4o- o1S- angle_coeff 2 ba 22.35 22.35 0.97 0.97 # h* o* h* dihedral_coeff 1 mbt 0.0000 0.0000 0.0000 0.0 # xxx xxx xxx xxx dihedral_coeff 1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 aat 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 bb13 0.0 0.0 0.0 # xxx xxx xxx xxx improper_coeff 1 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * s_ * * pair_coeff 1 1 0 1.098 # hw - pair_coeff 2 2 0.2951 2.3959 # mg+ - pair_coeff 3 3 0.148 3.7824 # o* - pair_coeff 4 4 0.1436 3.6173 # o1S- - pair_coeff 5 5 0.24 4.08 # s4o- - neighbor 2.0 bin neigh_modify delay 0 every 1 check yes kspace_style pppm 0.00001 variable R equal 0.00198722 variable sysvol equal vol variable sysmass equal mass(all)/6.0221367e+23 variable sysdensity equal v_sysmass/v_sysvol/1.0e-24 variable coulomb equal ecoul+elong variable etotal equal etotal variable pe equal pe variable ke equal ke variable evdwl equal evdwl variable epair equal epair variable ebond equal ebond variable eangle equal eangle variable edihed equal edihed variable eimp equal eimp variable lx equal lx variable ly equal ly variable lz equal lz variable Nthermo equal 0 variable cella equal lx variable cellb equal sqrt(ly*ly+xy*xy) variable cellc equal sqrt(lz*lz+xz*xz+yz*yz) variable cellalpha equal acos((xy*xz+ly*yz)/(v_cellb*v_cellc)) variable cellbeta equal acos(xz/v_cellc) variable cellgamma equal acos(xy/v_cellb) variable p equal press variable pxx equal pxx variable pyy equal pyy variable pzz equal pzz variable pyz equal pyz variable pxz equal pxz variable pxy equal pxy variable sxx equal -pxx variable syy equal -pyy variable szz equal -pzz variable syz equal -pyz variable sxz equal -pxz variable sxy equal -pxy variable fmax equal fmax variable fnorm equal fnorm variable time equal step*dt+0.000001 variable surfacetension equal 0.5*v_lz*(0.5*(v_sxx+v_syy)-v_szz) thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo_modify flush yes # # Set up the fixed and movable groups # group movable union all 1440 atoms in group movable group fixed subtract all movable 0 atoms in group fixed compute sum_f1 movable reduce sum fx fy fz variable sum_fx equal c_sum_f1[1] variable sum_fy equal c_sum_f1[2] variable sum_fz equal c_sum_f1[3] log 2.2_Minimization.out #------------------------------------------------------------------------------- # 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 = 0.006 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.26229181 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0028882239 estimated relative force accuracy = 8.6978004e-06 using double precision KISS FFT 3d grid and FFT values/proc = 2496 360 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 = 5 4 3 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 Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.11 | 12.17 | 12.32 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 1152.3464 7074.5953 -13103.41 15024.96 1.5149382 65703.297 -12970.059 -13423.008 -31371.885 -5640.0532 37488.213 -38931.313 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 1.8189894e-12 6.3664629e-12 -1.1368684e-12 100 5.0385106 49.056436 -2500.1989 15024.96 1.5149382 5826.7134 132.97899 1540.9042 449.81206 -684.54676 -398.1664 -48069.16 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 2.6822988e-13 -1.7763568e-14 1.9433344e-12 200 1.4459196 14.107885 -3527.1808 15024.96 1.5149382 7199.5927 -365.47206 3747.4218 814.50173 -447.36566 -17.021114 -48123.781 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 1.1830537e-12 -1.603162e-12 -7.696066e-13 300 1.7750644 12.560528 -3687.0896 15024.96 1.5149382 7164.3731 210.49701 3686.3988 505.03778 -406.49767 -51.234046 -48149.07 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 1.3138379e-12 -8.5442764e-13 6.2350125e-13 400 0.74950615 10.309755 -3096.4253 15024.96 1.5149382 7157.7023 -480.50551 2612.0791 823.29906 -317.824 -1014.9832 -48174.554 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 -2.3625546e-13 -1.8798296e-12 1.0829115e-12 500 0.38556127 3.9631315 -3010.0016 15024.96 1.5149382 7193.0044 -701.51663 2538.5169 792.09846 -483.00097 -1180.9658 -48176.659 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 8.8734575e-13 -2.5486835e-12 -1.821765e-12 600 0.17904633 1.8040367 -2829.4146 15024.96 1.5149382 6867.9689 -664.63642 2284.9114 780.20972 -436.83716 -1127.4594 -48178.877 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 1.0325074e-13 -1.2665979e-12 6.1766564e-13 617 0.18177089 0.94336264 -2814.8163 15024.96 1.5149382 6832.3675 -682.45448 2294.5358 785.96577 -429.17972 -1144.7088 -48178.912 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 6.3388184e-13 -8.7864438e-13 -1.174047e-12 Loop time of 1.71742 on 32 procs for 617 steps with 1440 atoms 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -38931.3132928682 -48178.9092874653 -48178.9115867033 Force two-norm initial, final = 7074.5953 0.94336264 Force max component initial, final = 1152.3464 0.18177089 Final line search alpha, max atom move = 0.0013466714 0.00024478566 Iterations, force evaluations = 617 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66042 | 0.88142 | 1.0125 | 10.5 | 51.32 Bond | 0.0038372 | 0.0047954 | 0.005956 | 0.8 | 0.28 Kspace | 0.36798 | 0.49694 | 0.71877 | 14.0 | 28.94 Neigh | 0.010698 | 0.010942 | 0.011122 | 0.1 | 0.64 Comm | 0.27888 | 0.28349 | 0.28775 | 0.5 | 16.51 Output | 0.0011269 | 0.00113 | 0.0011904 | 0.0 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03869 | | | 2.25 Nlocal: 45 ave 51 max 39 min Histogram: 2 3 1 2 5 8 6 2 2 1 Nghost: 4261.88 ave 4355 max 4196 min Histogram: 5 3 6 2 4 4 2 1 2 3 Neighs: 24849.1 ave 29208 max 19407 min Histogram: 1 3 4 1 6 0 5 5 5 2 Total # of neighbors = 795171 Ave neighs/atom = 552.20208 Ave special neighs/atom = 2.3333333 Neighbor list builds = 12 Dangerous builds = 0 undump sci log 2.3_Velocities.out #------------------------------------------------------------------------------- # Stage 2.3: Set the initial velocities for $T #------------------------------------------------------------------------------- velocity all create 298.2 72489 dist gaussian mom yes rot no log 2.4_NPT.out #------------------------------------------------------------------------------- # Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs # Temperature 298.2 K # Pressure 1 atm #------------------------------------------------------------------------------- # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 2 b 2 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 360 = # of frozen angles find clusters CPU = 0.001 seconds change_box all triclinic Changing box ... triclinic box = (0 0 0) to (29.25318 24.458 21) with tilt (0 0 0) kspace_style pppm 0.00001 reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo ${Nthermo} thermo 0 change_box all triclinic Changing box ... triclinic box = (0 0 0) to (29.25318 24.458 21) with tilt (0 0 0) fix 1 movable npt temp 298.2 298.2 100 z 1 1 100 drag 0 mtk yes nreset 40000 fix 2 movable ave/time 1 199999 200000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_averages.txt off 1 fix 3 movable ave/time 200 1 200 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_instantaneous.txt restart 2000000 2.4.restart dump sci all custom 200000 2.4.xyz id mol type q xs ys zs timestep 1 run 2000000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.006 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.26708433 grid = 24 24 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0020069314 estimated relative force accuracy = 6.0438145e-06 using double precision KISS FFT 3d grid and FFT values/proc = 2873 360 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 = 5 4 3 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/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 SHAKE stats (type/ave/delta/count) on step 0 2 1.01645 0.109231 1080 2 96.7541 9.40626 360 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.95 | 12.09 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 0 1e-06 4667.0736 15024.96 1.5149382 397.69212 19.052363 86.448592 0 0 5705.9038 -5336.8189 -48.594294 -49739.663 -49265.077 1279.0948 SHAKE stats (type/ave/delta/count) on step 50000 2 0.969926 0.000225897 1080 2 103.699 0.0256021 360 SHAKE stats (type/ave/delta/count) on step 100000 2 0.969983 5.0248e-05 1080 2 103.7 0.00567675 360 SHAKE stats (type/ave/delta/count) on step 150000 2 0.970084 0.00024707 1080 2 103.701 0.0280202 360 SHAKE stats (type/ave/delta/count) on step 200000 2 0.969933 0.000197462 1080 2 103.7 0.0225399 360 SHAKE stats (type/ave/delta/count) on step 250000 2 0.969994 1.87433e-05 1080 2 103.7 0.00214218 360 SHAKE stats (type/ave/delta/count) on step 300000 2 0.970044 0.000130866 1080 2 103.7 0.0150075 360 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97001 2.80441e-05 1080 2 103.7 0.00322637 360 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97003 8.93881e-05 1080 2 103.7 0.0101811 360 SHAKE stats (type/ave/delta/count) on step 450000 2 0.969931 0.00020963 1080 2 103.699 0.0238261 360 SHAKE stats (type/ave/delta/count) on step 500000 2 0.96997 9.10833e-05 1080 2 103.7 0.0103151 360 SHAKE stats (type/ave/delta/count) on step 550000 2 0.970013 3.99706e-05 1080 2 103.7 0.00455412 360 SHAKE stats (type/ave/delta/count) on step 600000 2 0.970093 0.000279937 1080 2 103.701 0.0320299 360 SHAKE stats (type/ave/delta/count) on step 650000 2 0.970109 0.000328123 1080 2 103.701 0.037585 360 SHAKE stats (type/ave/delta/count) on step 700000 2 0.969909 0.000275936 1080 2 103.699 0.0315362 360 SHAKE stats (type/ave/delta/count) on step 750000 2 0.969941 0.000179167 1080 2 103.7 0.020043 360 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 2.50614e-06 1080 2 103.7 0.000214282 360 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97004 0.000119791 1080 2 103.7 0.0134832 360 SHAKE stats (type/ave/delta/count) on step 900000 2 0.970006 1.88824e-05 1080 2 103.7 0.00215249 360 SHAKE stats (type/ave/delta/count) on step 950000 2 0.970032 9.61354e-05 1080 2 103.7 0.0109394 360 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.970107 0.000317256 1080 2 103.701 0.0364478 360 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.970201 0.000598967 1080 2 103.702 0.0674875 360 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.969906 0.000273173 1080 2 103.699 0.0312967 360 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.970006 1.8532e-05 1080 2 103.7 0.00209784 360 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.969922 0.000233141 1080 2 103.699 0.0266451 360 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.969962 0.000112395 1080 2 103.7 0.0128379 360 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.969986 4.34977e-05 1080 2 103.7 0.00485996 360 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.969918 0.000240823 1080 2 103.699 0.0275126 360 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.969862 0.000406815 1080 2 103.699 0.0465445 360 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.969948 0.000153311 1080 2 103.7 0.0174464 360 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.970014 4.03523e-05 1080 2 103.7 0.00456303 360 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.970047 0.000140314 1080 2 103.7 0.0159606 360 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.969871 0.000383104 1080 2 103.699 0.0432362 360 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.970032 9.60239e-05 1080 2 103.7 0.0110121 360 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.969995 1.68248e-05 1080 2 103.7 0.00191302 360 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.970151 0.000462863 1080 2 103.701 0.0515725 360 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.970036 0.00010803 1080 2 103.7 0.0122727 360 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.970065 0.000196287 1080 2 103.7 0.022474 360 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.970027 8.02141e-05 1080 2 103.7 0.00931304 360 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.970104 0.000315504 1080 2 103.701 0.0357645 360 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.970009 2.60772e-05 1080 2 103.7 0.00289333 360 2000000 2000000 -1428.1794 13106.344 1.7367074 297.24153 73.74685 125.17347 0 0 4699.3714 -2224.3625 -55.707929 -49737.488 -47063.558 956.01616 Loop time of 4270.47 on 32 procs for 2000000 steps with 1440 atoms Performance: 40.464 ns/day, 0.593 hours/ns, 468.332 timesteps/s 99.3% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1596.4 | 1800 | 2016.8 | 196.0 | 42.15 Bond | 4.2421 | 5.8749 | 7.297 | 32.9 | 0.14 Kspace | 805.08 | 1026.1 | 1230.7 | 263.7 | 24.03 Neigh | 102.18 | 102.52 | 103.15 | 2.2 | 2.40 Comm | 558.33 | 568.97 | 578.86 | 22.1 | 13.32 Output | 0.0061244 | 0.0070043 | 0.007751 | 0.6 | 0.00 Modify | 726.62 | 733.13 | 738.7 | 9.9 | 17.17 Other | | 33.86 | | | 0.79 Nlocal: 45 ave 51 max 36 min Histogram: 2 1 1 1 2 3 11 4 5 2 Nghost: 4838.47 ave 4878 max 4785 min Histogram: 2 0 1 4 10 1 2 3 5 4 Neighs: 28377.8 ave 32419 max 22608 min Histogram: 2 1 2 1 1 6 9 6 3 1 Total # of neighbors = 908088 Ave neighs/atom = 630.61667 Ave special neighs/atom = 2.3333333 Neighbor list builds = 73176 Dangerous builds = 0 undump sci restart 0 dump sci all custom 2000000 2.4.xyz id mol type q xs ys zs run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.26769016 grid = 24 24 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0020509213 estimated relative force accuracy = 6.1762887e-06 using double precision KISS FFT 3d grid and FFT values/proc = 2704 360 generated 0 of 10 mixed pair_coeff terms from sixthpower mixing rule Setting up Verlet run ... Unit style : real Current step : 2000000 Time step : 1 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.970009 2.60772e-05 1080 2 103.7 0.00289333 360 Per MPI rank memory allocation (min/avg/max) = 11.89 | 12.03 | 12.09 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 2000000 2000000 -1378.4896 13106.344 1.7367074 297.24153 73.74685 125.17347 0 0 4699.3714 -2112.4551 -55.707929 -49849.395 -47063.559 956.01616 Loop time of 1.54382e-05 on 32 procs for 0 steps with 1440 atoms 108.3% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.544e-05 | | |100.00 Nlocal: 45 ave 51 max 36 min Histogram: 2 1 1 1 2 3 11 4 5 2 Nghost: 4838.47 ave 4878 max 4785 min Histogram: 2 0 1 4 10 1 2 3 5 4 Neighs: 28377.8 ave 32419 max 22608 min Histogram: 2 1 2 1 1 6 9 6 3 1 Total # of neighbors = 908088 Ave neighs/atom = 630.61667 Ave special neighs/atom = 2.3333333 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken Total wall time: 1:11:12