LAMMPS (2 Aug 2023 - Update 3) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task units real boundary p p p timestep 1 atom_style full read_data data.show Reading data file ... orthogonal box = (-0.5 -0.5 -0.5) to (40.5 40.5 144.5) 2 by 2 by 8 MPI processor grid reading atoms ... 12013 atoms scanning bonds ... 2 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 6474 bonds reading angles ... 3237 angles Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.685 seconds read_data CPU = 1.616 seconds #group atoms to molecules group O type 2 3237 atoms in group O group H type 1 6474 atoms in group H group sodium type 3 131 atoms in group sodium group chlorine type 4 131 atoms in group chlorine group piston type 5 680 atoms in group piston group g2 type 6 680 atoms in group g2 group g3 type 7 680 atoms in group g3 group water type 1 2 9711 atoms in group water group solvent type 1 2 3 4 9973 atoms in group solvent # water model: spc/e set type 1 charge 0.4238 Setting atom values ... 6474 settings made for charge set type 2 charge -0.8476 Setting atom values ... 3237 settings made for charge pair_style lj/cut/coul/long 12.0 pair_coeff 1 1 0.0 0.0 #H-H pair_coeff 2 2 0.1554 3.1656 #O-O pair_coeff 3 3 0.3526 2.1600 #Na-Na pair_coeff 4 4 0.0128 4.8305 #Cl-Cl pair_coeff 5 5 0.0692 3.3900 #C-C (piston) pair_coeff 6 6 0.0692 3.3900 #C-C (graphene) pair_coeff 7 7 0.0692 3.3900 #C-C (graphene) pair_modify mix arithmetic bond_style harmonic angle_style harmonic bond_coeff 1 1000.00 1.000 # H-O angle_coeff 1 100.0 109.47 #H-O-H neighbor 2 bin neigh_modify exclude group piston piston neigh_modify exclude group g2 g2 neigh_modify exclude group g3 g3 neigh_modify delay 0 every 1 check yes kspace_style pppm 1e-6 velocity solvent create 300.0 12345678 dist gaussian fix temp_langevin solvent langevin 300.0 300.0 100.0 12345 fix integrate solvent nve fix rigid water shake 1.0e-4 20 10000 b 1 a 1 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 3237 = # of frozen angles find clusters CPU = 0.001 seconds velocity piston set 0 0 0 units box velocity g2 set 0 0 0 units box velocity g3 set 0 0 0 units box fix NOFORCE1 piston setforce 0 0 0 fix NOFORCE2 g2 setforce 0 0 0 fix NOFORCE2 g3 setforce 0 0 0 WARNING: Replacing a fix, but new group != old group (src/modify.cpp:873) minimize 1.0e-4 1.0e-6 1000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2753005 grid = 48 48 120 stencil order = 5 estimated absolute RMS force accuracy = 0.00034220166 estimated relative force accuracy = 1.0305301e-06 using double precision KISS FFT 3d grid and FFT values/proc = 21142 9216 Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule WARNING: Using fix shake with minimization. Substituting constraints with harmonic restraint forces using kbond=1987 (src/RIGID/fix_shake.cpp:360) WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:654) 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 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/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) = 10.53 | 11.6 | 12.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 340.92308 4.5666025e+08 0 4.5678042e+08 5.1422736e+08 3 340.92308 4.5620403e+08 0 4.5632284e+08 5.1371277e+08 SHAKE stats (type/ave/delta/count) on step 3 Bond: 1 0.973707 0.349528 6474 Angle: 1 102.869 36.352 3237 Loop time of 0.0934364 on 32 procs for 3 steps with 12013 atoms 94.4% CPU use with 10 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 456771504.794056 456353483.618886 456313923.69917 Force two-norm initial, final = 7087776.3 154547.87 Force max component initial, final = 4871223.5 56281.964 Final line search alpha, max atom move = 5.8236952e-07 0.032776901 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.197e-06 | 0.02816 | 0.062128 | 14.9 | 30.14 Bond | 2.786e-06 | 6.4975e-06 | 1.4206e-05 | 0.0 | 0.01 Kspace | 0.027869 | 0.062286 | 0.091409 | 10.2 | 66.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1193e-05 | 0.0014008 | 0.0020978 | 2.2 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2004e-05 | 0.00010107 | 0.00023281 | 0.0 | 0.11 Other | | 0.001482 | | | 1.59 Nlocal: 375.406 ave 785 max 0 min Histogram: 8 0 8 0 0 0 0 4 8 4 Nghost: 4888.94 ave 8899 max 0 min Histogram: 8 0 0 4 4 0 0 4 4 8 Neighs: 173576 ave 376430 max 0 min Histogram: 12 0 4 0 0 0 1 3 7 5 Total # of neighbors = 5554428 Ave neighs/atom = 462.3681 Ave special neighs/atom = 1.6167485 Neighbor list builds = 0 Dangerous builds = 0 thermo 1000 thermo_style custom step temp pe ke etotal dump 1 all custom 10000 dump.lammpstrj id type x y z run 300000 #400000 # 1ns = 1000000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2753005 grid = 48 48 120 stencil order = 5 estimated absolute RMS force accuracy = 0.00034220166 estimated relative force accuracy = 1.0305301e-06 using double precision KISS FFT 3d grid and FFT values/proc = 21142 9216 Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:654) Setting up Verlet run ... Unit style : real Current step : 3 Time step : 1 SHAKE stats (type/ave/delta/count) on step 3 Bond: 1 0.973707 0.349528 6474 Angle: 1 102.869 36.352 3237 Per MPI rank memory allocation (min/avg/max) = 9.401 | 10.48 | 11.32 Mbytes Step Temp PotEng KinEng TotEng 3 340.92308 4.5620403e+08 8917.3913 4.5621295e+08 1000 234.03547 4.5608634e+08 6121.5742 4.5609246e+08 2000 233.19135 4.5608553e+08 6099.4948 4.5609163e+08 3000 229.41628 4.5608495e+08 6000.7517 4.5609095e+08 4000 232.94802 4.5608503e+08 6093.1301 4.5609112e+08 5000 230.52412 4.560849e+08 6029.7292 4.5609093e+08 6000 229.34914 4.5608475e+08 5998.9955 4.5609075e+08 7000 230.78 4.5608477e+08 6036.4219 4.560908e+08 8000 230.94551 4.560848e+08 6040.7513 4.5609084e+08 9000 233.72132 4.5608482e+08 6113.3571 4.5609093e+08 SHAKE stats (type/ave/delta/count) on step 10000 Bond: 1 1 1.65524e-06 6474 Angle: 1 109.47 0.000150729 3237 10000 228.4863 4.5608469e+08 5976.4267 4.5609067e+08 11000 233.86703 4.5608473e+08 6117.1683 4.5609084e+08 12000 228.53397 4.5608458e+08 5977.6736 4.5609056e+08 13000 233.92946 4.5608471e+08 6118.8011 4.5609083e+08 14000 231.97012 4.5608466e+08 6067.5516 4.5609073e+08 15000 232.65123 4.5608465e+08 6085.3671 4.5609073e+08 16000 233.08803 4.5608464e+08 6096.7923 4.5609074e+08 17000 230.53182 4.5608477e+08 6029.9304 4.560908e+08 18000 230.46436 4.5608464e+08 6028.1658 4.5609067e+08 19000 230.7291 4.5608473e+08 6035.0907 4.5609077e+08 SHAKE stats (type/ave/delta/count) on step 20000 Bond: 1 1 1.56517e-06 6474 Angle: 1 109.47 0.000119548 3237 20000 232.78133 4.5608464e+08 6088.7702 4.5609073e+08 21000 231.13704 4.5608473e+08 6045.761 4.5609077e+08 22000 234.95772 4.5608462e+08 6145.697 4.5609077e+08 23000 231.09407 4.5608464e+08 6044.6369 4.5609069e+08 24000 229.14759 4.5608474e+08 5993.7238 4.5609074e+08 25000 230.73577 4.560846e+08 6035.2651 4.5609064e+08 26000 232.16225 4.5608465e+08 6072.577 4.5609073e+08 27000 229.6624 4.5608469e+08 6007.1894 4.560907e+08 28000 229.12903 4.5608463e+08 5993.2384 4.5609062e+08 29000 229.18988 4.5608459e+08 5994.8298 4.5609059e+08 SHAKE stats (type/ave/delta/count) on step 30000 Bond: 1 1 1.6562e-06 6474 Angle: 1 109.47 0.000134839 3237 30000 231.95971 4.5608475e+08 6067.2792 4.5609082e+08 31000 235.93509 4.5608462e+08 6171.2617 4.560908e+08 32000 234.05758 4.5608459e+08 6122.1525 4.5609071e+08 33000 230.14461 4.5608451e+08 6019.8025 4.5609053e+08 34000 229.09683 4.5608469e+08 5992.396 4.5609068e+08 35000 230.15791 4.5608453e+08 6020.1503 4.5609055e+08 36000 230.41123 4.5608454e+08 6026.7763 4.5609057e+08 37000 229.31318 4.5608458e+08 5998.0551 4.5609058e+08 38000 229.31295 4.5608468e+08 5998.049 4.5609068e+08 39000 228.30527 4.5608461e+08 5971.6915 4.5609058e+08 SHAKE stats (type/ave/delta/count) on step 40000 Bond: 1 1 1.76403e-06 6474 Angle: 1 109.47 0.000126412 3237 40000 233.20249 4.5608477e+08 6099.7863 4.5609087e+08 41000 228.07086 4.5608471e+08 5965.5601 4.5609067e+08 42000 232.06641 4.5608466e+08 6070.0702 4.5609073e+08 43000 228.52452 4.5608467e+08 5977.4264 4.5609065e+08 44000 227.91304 4.5608471e+08 5961.432 4.5609067e+08 45000 231.84744 4.560846e+08 6064.3427 4.5609066e+08 46000 225.99853 4.560847e+08 5911.3549 4.5609061e+08 47000 231.36475 4.5608475e+08 6051.7172 4.5609081e+08 48000 229.20645 4.5608466e+08 5995.2634 4.5609065e+08 49000 228.43572 4.5608466e+08 5975.1037 4.5609064e+08 SHAKE stats (type/ave/delta/count) on step 50000 Bond: 1 1 1.79133e-06 6474 Angle: 1 109.47 0.00014724 3237 50000 229.13954 4.5608467e+08 5993.5133 4.5609067e+08 51000 230.35524 4.5608465e+08 6025.3118 4.5609068e+08 52000 226.27967 4.560845e+08 5918.7086 4.5609042e+08 53000 229.90183 4.5608459e+08 6013.4521 4.560906e+08 54000 232.27663 4.5608471e+08 6075.5688 4.5609078e+08 55000 229.72622 4.5608455e+08 6008.8587 4.5609056e+08 56000 229.63722 4.5608455e+08 6006.5309 4.5609055e+08 57000 230.5516 4.5608461e+08 6030.4479 4.5609064e+08 58000 231.68245 4.5608456e+08 6060.0271 4.5609062e+08 59000 229.29844 4.5608457e+08 5997.6694 4.5609057e+08 SHAKE stats (type/ave/delta/count) on step 60000 Bond: 1 1 1.6711e-06 6474 Angle: 1 109.47 0.0001239 3237 60000 228.94416 4.5608466e+08 5988.4026 4.5609065e+08 61000 231.31003 4.5608469e+08 6050.2857 4.5609074e+08 62000 230.16686 4.5608461e+08 6020.3844 4.5609063e+08 63000 231.42183 4.5608446e+08 6053.2103 4.5609051e+08 64000 229.18813 4.5608456e+08 5994.7842 4.5609056e+08 65000 228.53144 4.5608453e+08 5977.6072 4.5609051e+08 66000 236.27478 4.5608449e+08 6180.1467 4.5609067e+08 67000 228.09177 4.5608459e+08 5966.1069 4.5609056e+08 68000 234.84447 4.560845e+08 6142.7349 4.5609064e+08 69000 231.55257 4.5608464e+08 6056.6297 4.5609069e+08 SHAKE stats (type/ave/delta/count) on step 70000 Bond: 1 1 1.63936e-06 6474 Angle: 1 109.47 0.000136801 3237 70000 228.48775 4.5608466e+08 5976.4644 4.5609063e+08 71000 230.3811 4.5608457e+08 6025.9882 4.5609059e+08 72000 232.2217 4.560846e+08 6074.1319 4.5609068e+08 73000 232.22996 4.560845e+08 6074.3481 4.5609058e+08 74000 231.70978 4.5608455e+08 6060.742 4.5609061e+08 75000 232.16526 4.5608454e+08 6072.6558 4.5609061e+08 76000 231.22496 4.5608453e+08 6048.0607 4.5609057e+08 77000 228.28953 4.5608448e+08 5971.2797 4.5609045e+08 78000 227.98123 4.5608444e+08 5963.2157 4.5609041e+08 79000 230.64745 4.5608449e+08 6032.9551 4.5609052e+08 SHAKE stats (type/ave/delta/count) on step 80000 Bond: 1 1 2.13009e-06 6474 Angle: 1 109.47 0.000195897 3237 80000 228.49231 4.5608468e+08 5976.5838 4.5609065e+08 81000 228.91407 4.560846e+08 5987.6157 4.5609059e+08 82000 226.07095 4.5608474e+08 5913.2494 4.5609066e+08 83000 232.50537 4.5608457e+08 6081.552 4.5609065e+08 84000 234.32558 4.5608464e+08 6129.1623 4.5609076e+08 85000 228.34843 4.5608479e+08 5972.8203 4.5609076e+08 86000 231.99431 4.5608461e+08 6068.1842 4.5609068e+08 87000 230.49153 4.5608461e+08 6028.8767 4.5609064e+08 88000 233.98836 4.5608457e+08 6120.3419 4.5609069e+08 89000 231.86011 4.5608458e+08 6064.6742 4.5609064e+08 SHAKE stats (type/ave/delta/count) on step 90000 Bond: 1 1 1.61868e-06 6474 Angle: 1 109.47 0.000141447 3237 90000 232.22642 4.5608452e+08 6074.2556 4.560906e+08 91000 227.47131 4.5608452e+08 5949.878 4.5609047e+08 92000 227.8944 4.5608454e+08 5960.9445 4.560905e+08 93000 235.38087 4.5608475e+08 6156.7651 4.5609091e+08 94000 230.3237 4.5608467e+08 6024.4868 4.5609069e+08 95000 230.57116 4.560846e+08 6030.9595 4.5609063e+08 96000 225.60631 4.5608464e+08 5901.0959 4.5609055e+08 97000 228.84472 4.5608456e+08 5985.8017 4.5609055e+08 98000 229.04697 4.5608452e+08 5991.0919 4.5609051e+08 99000 228.53526 4.5608464e+08 5977.7071 4.5609062e+08 SHAKE stats (type/ave/delta/count) on step 100000 Bond: 1 1 1.74193e-06 6474 Angle: 1 109.47 0.000113239 3237 100000 229.087 4.5608449e+08 5992.1388 4.5609048e+08 101000 230.57473 4.5608466e+08 6031.0528 4.5609069e+08 102000 233.44889 4.5608463e+08 6106.2313 4.5609073e+08 103000 230.68809 4.5608463e+08 6034.0179 4.5609066e+08 104000 226.59098 4.560844e+08 5926.8515 4.5609032e+08 105000 230.54201 4.5608443e+08 6030.197 4.5609046e+08 106000 228.51052 4.560846e+08 5977.06 4.5609057e+08 107000 225.86756 4.5608442e+08 5907.9292 4.5609033e+08 108000 235.62668 4.5608444e+08 6163.1947 4.560906e+08 109000 231.94123 4.5608449e+08 6066.7959 4.5609055e+08 SHAKE stats (type/ave/delta/count) on step 110000 Bond: 1 1 1.96004e-06 6474 Angle: 1 109.47 0.000149651 3237 110000 226.55607 4.5608447e+08 5925.9385 4.560904e+08 111000 228.18739 4.5608441e+08 5968.6081 4.5609038e+08 112000 228.93684 4.5608462e+08 5988.2111 4.5609061e+08 113000 228.28534 4.5608436e+08 5971.1703 4.5609033e+08 114000 231.91629 4.5608438e+08 6066.1435 4.5609045e+08 115000 229.23429 4.5608439e+08 5995.9916 4.5609039e+08 116000 229.91051 4.560844e+08 6013.6792 4.5609042e+08 117000 230.77719 4.5608456e+08 6036.3486 4.5609059e+08 118000 232.00763 4.5608446e+08 6068.5327 4.5609053e+08 119000 226.6451 4.5608441e+08 5928.2671 4.5609034e+08 SHAKE stats (type/ave/delta/count) on step 120000 Bond: 1 1 1.67516e-06 6474 Angle: 1 109.47 0.000127697 3237 120000 231.7698 4.5608443e+08 6062.3118 4.5609049e+08 121000 232.91682 4.5608451e+08 6092.3141 4.560906e+08 122000 233.75291 4.5608455e+08 6114.1833 4.5609066e+08 123000 227.64188 4.5608453e+08 5954.3395 4.5609049e+08 124000 232.48919 4.5608448e+08 6081.1285 4.5609056e+08 125000 228.93525 4.5608435e+08 5988.1696 4.5609034e+08 126000 231.19635 4.5608425e+08 6047.3123 4.560903e+08 127000 228.07409 4.5608439e+08 5965.6445 4.5609036e+08 128000 231.93587 4.5608426e+08 6066.6556 4.5609033e+08 129000 224.98474 4.5608448e+08 5884.8376 4.5609036e+08 SHAKE stats (type/ave/delta/count) on step 130000 Bond: 1 1 1.62607e-06 6474 Angle: 1 109.47 0.00012275 3237 130000 231.94703 4.5608434e+08 6066.9475 4.560904e+08 131000 229.58082 4.5608439e+08 6005.0557 4.5609039e+08 132000 230.78849 4.5608437e+08 6036.6442 4.560904e+08 133000 232.41144 4.5608448e+08 6079.095 4.5609056e+08 134000 236.773 4.5608455e+08 6193.1785 4.5609074e+08 135000 229.10712 4.5608439e+08 5992.6652 4.5609038e+08 136000 229.48623 4.560844e+08 6002.5813 4.5609041e+08 137000 231.13216 4.5608431e+08 6045.6334 4.5609036e+08 138000 229.34455 4.5608429e+08 5998.8755 4.5609029e+08 139000 232.50438 4.5608442e+08 6081.5261 4.560905e+08 SHAKE stats (type/ave/delta/count) on step 140000 Bond: 1 1 1.45623e-06 6474 Angle: 1 109.47 0.000113239 3237 140000 231.51585 4.5608421e+08 6055.6694 4.5609026e+08 141000 229.97702 4.560843e+08 6015.4189 4.5609032e+08 142000 232.32364 4.5608437e+08 6076.7985 4.5609045e+08 143000 233.74534 4.5608439e+08 6113.9851 4.560905e+08 144000 231.9264 4.5608444e+08 6066.4079 4.5609051e+08 145000 233.44554 4.5608442e+08 6106.1436 4.5609053e+08 146000 232.73572 4.5608449e+08 6087.577 4.5609057e+08 147000 230.69746 4.5608445e+08 6034.263 4.5609048e+08 148000 233.68628 4.5608434e+08 6112.4406 4.5609046e+08 149000 235.47436 4.5608443e+08 6159.2105 4.5609059e+08 SHAKE stats (type/ave/delta/count) on step 150000 Bond: 1 1 1.50992e-06 6474 Angle: 1 109.47 0.000118238 3237 150000 232.3759 4.5608425e+08 6078.1654 4.5609033e+08 151000 230.30061 4.5608444e+08 6023.8829 4.5609047e+08 152000 230.44749 4.5608441e+08 6027.7246 4.5609043e+08 153000 229.51841 4.5608442e+08 6003.4231 4.5609043e+08 154000 230.39967 4.5608434e+08 6026.4739 4.5609036e+08 155000 227.66498 4.5608431e+08 5954.9437 4.5609027e+08 156000 230.54474 4.560842e+08 6030.2683 4.5609023e+08 157000 232.79899 4.5608442e+08 6089.2319 4.5609051e+08 158000 233.07682 4.5608425e+08 6096.499 4.5609035e+08 159000 233.02994 4.5608426e+08 6095.2729 4.5609036e+08 SHAKE stats (type/ave/delta/count) on step 160000 Bond: 1 1 1.63063e-06 6474 Angle: 1 109.47 0.00014285 3237 160000 232.56918 4.5608418e+08 6083.221 4.5609027e+08 161000 231.92293 4.5608437e+08 6066.3171 4.5609044e+08 162000 232.16043 4.5608431e+08 6072.5293 4.5609038e+08 163000 228.66952 4.5608428e+08 5981.2191 4.5609026e+08 164000 233.92146 4.5608419e+08 6118.5921 4.5609031e+08 165000 232.64864 4.5608422e+08 6085.2993 4.560903e+08 166000 230.80764 4.5608419e+08 6037.145 4.5609023e+08 167000 230.7768 4.5608419e+08 6036.3384 4.5609023e+08 168000 228.78233 4.5608435e+08 5984.1698 4.5609033e+08 169000 231.19345 4.560842e+08 6047.2365 4.5609025e+08 SHAKE stats (type/ave/delta/count) on step 170000 Bond: 1 1 1.74719e-06 6474 Angle: 1 109.47 0.00012139 3237 170000 230.50286 4.5608434e+08 6029.1731 4.5609037e+08 171000 232.13174 4.5608429e+08 6071.779 4.5609036e+08 172000 226.23442 4.5608425e+08 5917.525 4.5609017e+08 173000 231.49136 4.5608422e+08 6055.0287 4.5609028e+08 174000 229.84871 4.5608428e+08 6012.0625 4.5609029e+08 175000 229.12937 4.5608425e+08 5993.2472 4.5609024e+08 176000 233.51028 4.5608415e+08 6107.8368 4.5609026e+08 177000 231.071 4.5608422e+08 6044.0335 4.5609026e+08 178000 228.42841 4.560843e+08 5974.9124 4.5609027e+08 179000 229.75702 4.5608411e+08 6009.6644 4.5609012e+08 SHAKE stats (type/ave/delta/count) on step 180000 Bond: 1 1 1.59363e-06 6474 Angle: 1 109.47 0.000133952 3237 180000 229.56722 4.560841e+08 6004.6998 4.5609011e+08 181000 230.66644 4.5608423e+08 6033.4516 4.5609026e+08 182000 230.50544 4.5608427e+08 6029.2405 4.560903e+08 183000 230.64023 4.560843e+08 6032.7662 4.5609033e+08 184000 232.05487 4.5608429e+08 6069.7682 4.5609036e+08 185000 231.03613 4.5608432e+08 6043.1216 4.5609036e+08 186000 230.66498 4.5608421e+08 6033.4134 4.5609025e+08 187000 225.88608 4.5608427e+08 5908.4137 4.5609018e+08 188000 231.84174 4.5608417e+08 6064.1935 4.5609023e+08 189000 229.88939 4.5608412e+08 6013.1266 4.5609013e+08 SHAKE stats (type/ave/delta/count) on step 190000 Bond: 1 1 1.59024e-06 6474 Angle: 1 109.47 0.000112281 3237 190000 231.70403 4.5608419e+08 6060.5914 4.5609025e+08 191000 230.83819 4.5608413e+08 6037.9442 4.5609017e+08 192000 226.90161 4.5608414e+08 5934.9765 4.5609007e+08 193000 232.86214 4.560842e+08 6090.8839 4.560903e+08 194000 231.00398 4.560842e+08 6042.2806 4.5609024e+08 195000 231.83991 4.5608424e+08 6064.1457 4.5609031e+08 196000 232.18165 4.5608435e+08 6073.0844 4.5609042e+08 197000 228.35051 4.5608422e+08 5972.8748 4.560902e+08 198000 230.33708 4.5608407e+08 6024.8367 4.5609009e+08 199000 229.38825 4.5608412e+08 6000.0186 4.5609012e+08 SHAKE stats (type/ave/delta/count) on step 200000 Bond: 1 1 1.56395e-06 6474 Angle: 1 109.47 0.000127248 3237 200000 228.0834 4.5608402e+08 5965.8882 4.5608999e+08 201000 230.34103 4.5608409e+08 6024.9401 4.5609011e+08 202000 230.82066 4.5608401e+08 6037.4855 4.5609004e+08 203000 229.00198 4.5608416e+08 5989.9152 4.5609015e+08 204000 229.32421 4.5608417e+08 5998.3434 4.5609017e+08 205000 227.72376 4.5608408e+08 5956.4812 4.5609004e+08 206000 233.68427 4.5608413e+08 6112.3879 4.5609024e+08 207000 229.02071 4.5608437e+08 5990.4049 4.5609036e+08 208000 232.52583 4.5608408e+08 6082.0871 4.5609016e+08 209000 228.98429 4.5608412e+08 5989.4525 4.5609011e+08 SHAKE stats (type/ave/delta/count) on step 210000 Bond: 1 1 1.66231e-06 6474 Angle: 1 109.47 0.000124991 3237 210000 228.69123 4.5608421e+08 5981.787 4.560902e+08 211000 230.10311 4.560842e+08 6018.7169 4.5609022e+08 212000 226.85099 4.5608423e+08 5933.6524 4.5609017e+08 213000 231.19081 4.5608427e+08 6047.1674 4.5609032e+08 214000 226.02308 4.5608438e+08 5911.9971 4.5609029e+08 215000 236.5056 4.5608429e+08 6186.1843 4.5609048e+08 216000 224.79907 4.5608426e+08 5879.9811 4.5609014e+08 217000 231.16348 4.5608421e+08 6046.4526 4.5609026e+08 218000 231.53419 4.5608425e+08 6056.149 4.5609031e+08 219000 230.9011 4.5608428e+08 6039.5895 4.5609032e+08 SHAKE stats (type/ave/delta/count) on step 220000 Bond: 1 1 1.75884e-06 6474 Angle: 1 109.47 0.000136412 3237 220000 228.61258 4.5608411e+08 5979.7296 4.5609009e+08 221000 230.11285 4.5608409e+08 6018.9718 4.5609011e+08 222000 231.85415 4.5608408e+08 6064.5181 4.5609014e+08 223000 227.7134 4.5608412e+08 5956.2102 4.5609007e+08 224000 230.57838 4.5608411e+08 6031.1484 4.5609014e+08 225000 231.73886 4.5608412e+08 6061.5026 4.5609018e+08 226000 227.67976 4.5608408e+08 5955.3304 4.5609003e+08 227000 229.78968 4.5608413e+08 6010.5186 4.5609014e+08 228000 234.40227 4.5608415e+08 6131.1683 4.5609028e+08 229000 231.35687 4.5608408e+08 6051.511 4.5609014e+08 SHAKE stats (type/ave/delta/count) on step 230000 Bond: 1 1 1.63963e-06 6474 Angle: 1 109.47 0.000134958 3237 230000 228.187 4.5608408e+08 5968.5979 4.5609005e+08