1LAMMPS (17 Mar 2017) 2 using 1 OpenMP thread(s) per MPI task 3 4# ----------------- Settings Section ----------------- 5 6units metal 7boundary p p p 8neigh_modify delay 0 every 1 check yes 9 10atom_style full 11bond_style harmonic 12angle_style charmm 13dihedral_style charmm 14improper_style harmonic 15pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5 16kspace_style pppm 1e-5 17 18# ----------------- Atom Definition Section ----------------- 19 20read_data system.data 21 orthogonal box = (0 0 0) to (53.6198 53.6198 160) 22 1 by 1 by 1 MPI processor grid 23 reading atoms ... 24 18146 atoms 25 scanning bonds ... 26 4 = max bonds/atom 27 scanning angles ... 28 6 = max angles/atom 29 scanning dihedrals ... 30 13 = max dihedrals/atom 31 scanning impropers ... 32 1 = max impropers/atom 33 reading bonds ... 34 12694 bonds 35 reading angles ... 36 19786 angles 37 reading dihedrals ... 38 29690 dihedrals 39 reading impropers ... 40 5 impropers 41 4 = max # of 1-2 neighbors 42 8 = max # of 1-3 neighbors 43 20 = max # of 1-4 neighbors 44 23 = max # of special neighbors 45 46pair_coeff * * eam/fs Ag_O1X5.5_O2X0.55.eam.fs NULL NULL NULL NULL NULL NULL NULL NULL NULL NULL O1 NULL NULL NULL O2 Ag 47pair_coeff 1*4 16 morse 0.00480 1.30 1.94 # HGA1, HGA2, HGA3 48pair_coeff 5 16 morse 0.00722 1.14 4.85 # CG2R53 49pair_coeff 6*8 16 morse 0.00244 1.01 4.92 # CG311, CG321, CG331 50pair_coeff 9 16 morse 0.00230 1.03 4.92 # CG3C52 51pair_coeff 10 16 morse 0.00492 1.76 3.26 # NG2R53 52pair_coeff 11 16 morse 0.00325 3.34 2.65 # OG2D1 53pair_coeff 12 16 morse 0.00480 1.30 1.94 # HCA2 54pair_coeff 13 16 morse 0.00448 1.06 2.13 # HCP1 55pair_coeff 14 16 morse 0.00216 1.26 4.99 # CC32A 56pair_coeff 15 16 morse 0.00217 2.09 3.43 # OC311 57pair_coeff 1*4 16 momb 0.0 1.0 1.0 10.2847 2.361 # H 58pair_coeff 5*9 16 momb 0.0 1.0 1.0 36.3619 2.812 # C 59pair_coeff 10 16 momb 0.0 1.0 1.0 30.4846 2.757 # N 60pair_coeff 11 16 momb 0.0 1.0 1.0 22.9973 2.702 # O 61pair_coeff 12 16 momb 0.0 1.0 1.0 10.2847 2.361 # HCA2 62pair_coeff 13 16 momb 0.0 1.0 1.0 10.2847 2.361 # HCP1 63pair_coeff 14 16 momb 0.0 1.0 1.0 36.3619 2.812 # CC32A 64pair_coeff 15 16 momb 0.0 1.0 1.0 22.9973 2.702 # OC311 65 66# arithmetic mixing for CHARMM pair coeffs 67pair_coeff 1 1 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HRA2 68pair_coeff 1 2 lj/charmm/coul/long 0.001722 2.387609 0.001722 2.387609 #HRA2 HGA1 69pair_coeff 1 3 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HGA2 70pair_coeff 1 4 lj/charmm/coul/long 0.001257 2.387609 0.001257 2.387609 #HRA2 HGA3 71pair_coeff 1 5 lj/charmm/coul/long 0.001150 3.153782 0.001150 3.153782 #HRA2 CG2R53 72pair_coeff 1 6 lj/charmm/coul/long 0.001454 2.975602 0.000808 2.886512 #HRA2 CG311 73pair_coeff 1 7 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #HRA2 CG321 74pair_coeff 1 8 lj/charmm/coul/long 0.002267 3.020147 0.000808 2.886512 #HRA2 CG331 75pair_coeff 1 9 lj/charmm/coul/long 0.001988 2.993420 0.000808 2.886512 #HRA2 CG3C52 76pair_coeff 1 10 lj/charmm/coul/long 0.003630 2.841967 0.003630 2.841967 #HRA2 NG2R53 77pair_coeff 1 11 lj/charmm/coul/long 0.002811 2.708333 0.002811 2.441063 #HRA2 OG2D1 78pair_coeff 1 12 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HCA2 79pair_coeff 1 13 lj/charmm/coul/long 0.001739 1.393811 0.001739 1.393811 #HRA2 HCP1 80pair_coeff 1 14 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #HRA2 CC32A 81pair_coeff 1 15 lj/charmm/coul/long 0.003558 2.766240 0.003558 2.766240 #HRA2 OC311 82pair_coeff 2 2 lj/charmm/coul/long 0.001950 2.387609 0.001950 2.387609 #HGA1 HGA1 83pair_coeff 2 3 lj/charmm/coul/long 0.001722 2.387609 0.001722 2.387609 #HGA1 HGA2 84pair_coeff 2 4 lj/charmm/coul/long 0.001424 2.387609 0.001424 2.387609 #HGA1 HGA3 85pair_coeff 2 5 lj/charmm/coul/long 0.001302 3.153782 0.001302 3.153782 #HGA1 CG2R53 86pair_coeff 2 6 lj/charmm/coul/long 0.001646 2.975602 0.000916 2.886512 #HGA1 CG311 87pair_coeff 2 7 lj/charmm/coul/long 0.002177 2.984511 0.000916 2.886512 #HGA1 CG321 88pair_coeff 2 8 lj/charmm/coul/long 0.002567 3.020147 0.000916 2.886512 #HGA1 CG331 89pair_coeff 2 9 lj/charmm/coul/long 0.002252 2.993420 0.000916 2.886512 #HGA1 CG3C52 90pair_coeff 2 10 lj/charmm/coul/long 0.004112 2.841967 0.004112 2.841967 #HGA1 NG2R53 91pair_coeff 2 11 lj/charmm/coul/long 0.003184 2.708333 0.003184 2.441063 #HGA1 OG2D1 92pair_coeff 2 12 lj/charmm/coul/long 0.001722 2.387609 0.001722 2.387609 #HGA1 HCA2 93pair_coeff 2 13 lj/charmm/coul/long 0.001970 1.393811 0.001970 1.393811 #HGA1 HCP1 94pair_coeff 2 14 lj/charmm/coul/long 0.002177 2.984511 0.000916 2.886512 #HGA1 CC32A 95pair_coeff 2 15 lj/charmm/coul/long 0.004030 2.766240 0.004030 2.766240 #HGA1 OC311 96pair_coeff 3 3 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HGA2 HGA2 97pair_coeff 3 4 lj/charmm/coul/long 0.001257 2.387609 0.001257 2.387609 #HGA2 HGA3 98pair_coeff 3 5 lj/charmm/coul/long 0.001150 3.153782 0.001150 3.153782 #HGA2 CG2R53 99pair_coeff 3 6 lj/charmm/coul/long 0.001454 2.975602 0.000808 2.886512 #HGA2 CG311 100pair_coeff 3 7 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #HGA2 CG321 101pair_coeff 3 8 lj/charmm/coul/long 0.002267 3.020147 0.000808 2.886512 #HGA2 CG331 102pair_coeff 3 9 lj/charmm/coul/long 0.001988 2.993420 0.000808 2.886512 #HGA2 CG3C52 103pair_coeff 3 10 lj/charmm/coul/long 0.003630 2.841967 0.003630 2.841967 #HGA2 NG2R53 104pair_coeff 3 11 lj/charmm/coul/long 0.002811 2.708333 0.002811 2.441063 #HGA2 OG2D1 105pair_coeff 3 12 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HGA2 HCA2 106pair_coeff 3 13 lj/charmm/coul/long 0.001739 1.393811 0.001739 1.393811 #HGA2 HCP1 107pair_coeff 3 14 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #HGA2 CC32A 108pair_coeff 3 15 lj/charmm/coul/long 0.003558 2.766240 0.003558 2.766240 #HGA2 OC311 109pair_coeff 4 4 lj/charmm/coul/long 0.001040 2.387609 0.001040 2.387609 #HGA3 HGA3 110pair_coeff 4 5 lj/charmm/coul/long 0.000951 3.153782 0.000951 3.153782 #HGA3 CG2R53 111pair_coeff 4 6 lj/charmm/coul/long 0.001202 2.975602 0.000669 2.886512 #HGA3 CG311 112pair_coeff 4 7 lj/charmm/coul/long 0.001590 2.984511 0.000669 2.886512 #HGA3 CG321 113pair_coeff 4 8 lj/charmm/coul/long 0.001875 3.020147 0.000669 2.886512 #HGA3 CG331 114pair_coeff 4 9 lj/charmm/coul/long 0.001644 2.993420 0.000669 2.886512 #HGA3 CG3C52 115pair_coeff 4 10 lj/charmm/coul/long 0.003003 2.841967 0.003003 2.841967 #HGA3 NG2R53 116pair_coeff 4 11 lj/charmm/coul/long 0.002326 2.708333 0.002326 2.441063 #HGA3 OG2D1 117pair_coeff 4 12 lj/charmm/coul/long 0.001257 2.387609 0.001257 2.387609 #HGA3 HCA2 118pair_coeff 4 13 lj/charmm/coul/long 0.001439 1.393811 0.001439 1.393811 #HGA3 HCP1 119pair_coeff 4 14 lj/charmm/coul/long 0.001590 2.984511 0.000669 2.886512 #HGA3 CC32A 120pair_coeff 4 15 lj/charmm/coul/long 0.002943 2.766240 0.002943 2.766240 #HGA3 OC311 121pair_coeff 5 5 lj/charmm/coul/long 0.000870 3.919954 0.000870 3.919954 #CG2R53CG2R53 122pair_coeff 5 6 lj/charmm/coul/long 0.001100 3.741775 0.000612 3.652685 #CG2R53CG311 123pair_coeff 5 7 lj/charmm/coul/long 0.001454 3.750684 0.000612 3.652685 #CG2R53CG321 124pair_coeff 5 8 lj/charmm/coul/long 0.001715 3.786320 0.000612 3.652685 #CG2R53CG331 125pair_coeff 5 9 lj/charmm/coul/long 0.001504 3.759593 0.000612 3.652685 #CG2R53CG3C52 126pair_coeff 5 10 lj/charmm/coul/long 0.002746 3.608140 0.002746 3.608140 #CG2R53NG2R53 127pair_coeff 5 11 lj/charmm/coul/long 0.002127 3.474505 0.002127 3.207235 #CG2R53OG2D1 128pair_coeff 5 12 lj/charmm/coul/long 0.001150 3.153782 0.001150 3.153782 #CG2R53HCA2 129pair_coeff 5 13 lj/charmm/coul/long 0.001316 2.159984 0.001316 2.159984 #CG2R53HCP1 130pair_coeff 5 14 lj/charmm/coul/long 0.001454 3.750684 0.000612 3.652685 #CG2R53CC32A 131pair_coeff 5 15 lj/charmm/coul/long 0.002692 3.532413 0.002692 3.532413 #CG2R53OC311 132pair_coeff 6 6 lj/charmm/coul/long 0.001390 3.563595 0.000430 3.385415 #CG311 CG311 133pair_coeff 6 7 lj/charmm/coul/long 0.001838 3.572504 0.000430 3.385415 #CG311 CG321 134pair_coeff 6 8 lj/charmm/coul/long 0.002168 3.608140 0.000430 3.385415 #CG311 CG331 135pair_coeff 6 9 lj/charmm/coul/long 0.001901 3.581413 0.000430 3.385415 #CG311 CG3C52 136pair_coeff 6 10 lj/charmm/coul/long 0.003471 3.429960 0.001931 3.340870 #CG311 NG2R53 137pair_coeff 6 11 lj/charmm/coul/long 0.002688 3.296326 0.001495 2.939966 #CG311 OG2D1 138pair_coeff 6 12 lj/charmm/coul/long 0.001454 2.975602 0.000808 2.886512 #CG311 HCA2 139pair_coeff 6 13 lj/charmm/coul/long 0.001663 1.981804 0.000925 1.892714 #CG311 HCP1 140pair_coeff 6 14 lj/charmm/coul/long 0.001838 3.572504 0.000430 3.385415 #CG311 CC32A 141pair_coeff 6 15 lj/charmm/coul/long 0.003403 3.354233 0.001893 3.265143 #CG311 OC311 142pair_coeff 7 7 lj/charmm/coul/long 0.002430 3.581413 0.000430 3.385415 #CG321 CG321 143pair_coeff 7 8 lj/charmm/coul/long 0.002866 3.617049 0.000430 3.385415 #CG321 CG331 144pair_coeff 7 9 lj/charmm/coul/long 0.002514 3.590322 0.000430 3.385415 #CG321 CG3C52 145pair_coeff 7 10 lj/charmm/coul/long 0.004590 3.438869 0.001931 3.340870 #CG321 NG2R53 146pair_coeff 7 11 lj/charmm/coul/long 0.003555 3.305235 0.001495 2.939966 #CG321 OG2D1 147pair_coeff 7 12 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #CG321 HCA2 148pair_coeff 7 13 lj/charmm/coul/long 0.002199 1.990713 0.000925 1.892714 #CG321 HCP1 149pair_coeff 7 14 lj/charmm/coul/long 0.002430 3.581413 0.000430 3.385415 #CG321 CC32A 150pair_coeff 7 15 lj/charmm/coul/long 0.004499 3.363142 0.001893 3.265143 #CG321 OC311 151pair_coeff 8 8 lj/charmm/coul/long 0.003380 3.652685 0.000430 3.385415 #CG331 CG331 152pair_coeff 8 9 lj/charmm/coul/long 0.002964 3.625958 0.000430 3.385415 #CG331 CG3C52 153pair_coeff 8 10 lj/charmm/coul/long 0.005413 3.474505 0.001931 3.340870 #CG331 NG2R53 154pair_coeff 8 11 lj/charmm/coul/long 0.004192 3.340871 0.001495 2.939966 #CG331 OG2D1 155pair_coeff 8 12 lj/charmm/coul/long 0.002267 3.020147 0.000808 2.886512 #CG331 HCA2 156pair_coeff 8 13 lj/charmm/coul/long 0.002593 2.026349 0.000925 1.892714 #CG331 HCP1 157pair_coeff 8 14 lj/charmm/coul/long 0.002866 3.617049 0.000430 3.385415 #CG331 CC32A 158pair_coeff 8 15 lj/charmm/coul/long 0.005306 3.398778 0.001893 3.265143 #CG331 OC311 159pair_coeff 9 9 lj/charmm/coul/long 0.002600 3.599231 0.000430 3.385415 #CG3C52CG3C52 160pair_coeff 9 10 lj/charmm/coul/long 0.004748 3.447778 0.001931 3.340870 #CG3C52NG2R53 161pair_coeff 9 11 lj/charmm/coul/long 0.003677 3.314144 0.001495 2.939966 #CG3C52OG2D1 162pair_coeff 9 12 lj/charmm/coul/long 0.001988 2.993420 0.000808 2.886512 #CG3C52HCA2 163pair_coeff 9 13 lj/charmm/coul/long 0.002275 1.999622 0.000925 1.892714 #CG3C52HCP1 164pair_coeff 9 14 lj/charmm/coul/long 0.002514 3.590322 0.000430 3.385415 #CG3C52CC32A 165pair_coeff 9 15 lj/charmm/coul/long 0.004654 3.372051 0.001893 3.265143 #CG3C52OC311 166pair_coeff 10 10 lj/charmm/coul/long 0.008670 3.296325 0.008670 3.296325 #NG2R53NG2R53 167pair_coeff 10 11 lj/charmm/coul/long 0.006714 3.162691 0.006714 2.895421 #NG2R53OG2D1 168pair_coeff 10 12 lj/charmm/coul/long 0.003630 2.841967 0.003630 2.841967 #NG2R53HCA2 169pair_coeff 10 13 lj/charmm/coul/long 0.004154 1.848169 0.004154 1.848169 #NG2R53HCP1 170pair_coeff 10 14 lj/charmm/coul/long 0.004590 3.438869 0.001931 3.340870 #NG2R53CC32A 171pair_coeff 10 15 lj/charmm/coul/long 0.008498 3.220598 0.008498 3.220598 #NG2R53OC311 172pair_coeff 11 11 lj/charmm/coul/long 0.005200 3.029056 0.005200 2.494516 #OG2D1 OG2D1 173pair_coeff 11 12 lj/charmm/coul/long 0.002811 2.708333 0.002811 2.441063 #OG2D1 HCA2 174pair_coeff 11 13 lj/charmm/coul/long 0.003217 1.714535 0.003217 1.447265 #OG2D1 HCP1 175pair_coeff 11 14 lj/charmm/coul/long 0.003555 3.305235 0.001495 2.939966 #OG2D1 CC32A 176pair_coeff 11 15 lj/charmm/coul/long 0.006581 3.086964 0.006581 2.819694 #OG2D1 OC311 177pair_coeff 12 12 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HCA2 HCA2 178pair_coeff 12 13 lj/charmm/coul/long 0.001739 1.393811 0.001739 1.393811 #HCA2 HCP1 179pair_coeff 12 14 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #HCA2 CC32A 180pair_coeff 12 15 lj/charmm/coul/long 0.003558 2.766240 0.003558 2.766240 #HCA2 OC311 181pair_coeff 13 13 lj/charmm/coul/long 0.001990 0.400014 0.001990 0.400014 #HCP1 HCP1 182pair_coeff 13 14 lj/charmm/coul/long 0.002199 1.990713 0.000925 1.892714 #HCP1 CC32A 183pair_coeff 13 15 lj/charmm/coul/long 0.004071 1.772443 0.004071 1.772443 #HCP1 OC311 184pair_coeff 14 14 lj/charmm/coul/long 0.002430 3.581413 0.000430 3.385415 #CC32A CC32A 185pair_coeff 14 15 lj/charmm/coul/long 0.004499 3.363142 0.001893 3.265143 #CC32A OC311 186pair_coeff 15 15 lj/charmm/coul/long 0.008330 3.144872 0.008330 3.144872 #OC311 OC311 187 188 189special_bonds charmm 190 191# ----------------- Run Section ----------------- 192 193timestep 0.001 194 195minimize 1.0e-3 1.0e-5 1000 10000 196PPPM initialization ... 197WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) 198 G vector (1/distance) = 0.224856 199 grid = 27 27 64 200 stencil order = 5 201 estimated absolute RMS force accuracy = 0.00015081 202 estimated relative force accuracy = 1.04732e-05 203 using double precision FFTs 204 3d grid and FFT values/proc = 79764 46656 205WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:218) 206Neighbor list info ... 207 update every 1 steps, delay 0 steps, check yes 208 max neighbors/atom: 2000, page size: 100000 209 master list distance cutoff = 14 210 ghost atom cutoff = 14 211 binsize = 7, bins = 8 8 23 212 5 neighbor lists, perpetual/occasional/extra = 5 0 0 213 (1) pair eam/fs, perpetual, skip from (5) 214 attributes: half, newton on 215 pair build: skip 216 stencil: none 217 bin: none 218 (2) pair lj/charmm/coul/long, perpetual, skip from (5) 219 attributes: half, newton on 220 pair build: skip 221 stencil: none 222 bin: none 223 (3) pair momb, perpetual, skip from (5) 224 attributes: half, newton on 225 pair build: skip 226 stencil: none 227 bin: none 228 (4) pair morse, perpetual, copy from (3) 229 attributes: half, newton on 230 pair build: copy 231 stencil: none 232 bin: none 233 (5) neighbor class addition, perpetual 234 attributes: half, newton on 235 pair build: half/bin/newton 236 stencil: half/bin/3d/newton 237 bin: standard 238Per MPI rank memory allocation (min/avg/max) = 99.82 | 99.82 | 99.82 Mbytes 239Step Temp E_pair E_mol TotEng Press 240 0 0 -10035.476 218.18376 -9817.2917 -1066.914 241 9 0 -10244.892 211.35072 -10033.541 -3283.8636 242Loop time of 2.6765 on 1 procs for 9 steps with 18146 atoms 243 24499.8% CPU use with 1 MPI tasks x 1 OpenMP threads 245 246Minimization stats: 247 Stopping criterion = energy tolerance 248 Energy initial, next-to-last, final = 249 -9817.29174185 -10023.887559 -10033.5413886 250 Force two-norm initial, final = 76.9233 27.3547 251 Force max component initial, final = 11.8658 7.37882 252 Final line search alpha, max atom move = 0.0472944 0.348977 253 Iterations, force evaluations = 9 11 254 255MPI task timing breakdown: 256Section | min time | avg time | max time |%varavg| %total 257--------------------------------------------------------------- 258Pair | 2.3191 | 2.3191 | 2.3191 | 0.0 | 86.65 259Bond | 0.084626 | 0.084626 | 0.084626 | 0.0 | 3.16 260Kspace | 0.2622 | 0.2622 | 0.2622 | 0.0 | 9.80 261Neigh | 0 | 0 | 0 | 0.0 | 0.00 262Comm | 0.0033448 | 0.0033448 | 0.0033448 | 0.0 | 0.12 263Output | 0 | 0 | 0 | 0.0 | 0.00 264Modify | 0 | 0 | 0 | 0.0 | 0.00 265Other | | 0.007261 | | | 0.27 266 267Nlocal: 18146 ave 18146 max 18146 min 268Histogram: 1 0 0 0 0 0 0 0 0 0 269Nghost: 29277 ave 29277 max 29277 min 270Histogram: 1 0 0 0 0 0 0 0 0 0 271Neighs: 439189 ave 439189 max 439189 min 272Histogram: 1 0 0 0 0 0 0 0 0 0 273 274Total # of neighbors = 439189 275Ave neighs/atom = 24.2031 276Ave special neighs/atom = 5.92362 277Neighbor list builds = 0 278Dangerous builds = 0 279reset_timestep 0 280 281velocity all create 413.0 12378 dist gaussian 282 283thermo 10 284thermo_style custom step pe ke etotal temp press pxx pyy pzz 285 286variable STEP equal step 287variable PE equal pe 288variable KE equal ke 289variable ETOTAL equal etotal 290variable TEMP equal temp 291variable VOL equal vol 292variable PRESS equal press 293variable LX equal lx 294variable LZ equal lz 295variable PXX equal pxx 296variable PYY equal pyy 297variable PZZ equal pzz 298 299fix 1 all nvt temp 413.0 413.0 0.1 fixedpoint 0.0 0.0 0.0 300#fix thermo_output all print 2000 "${STEP} ${PE} ${KE} ${ETOTAL} ${TEMP} ${VOL} ${PRESS} ${LX} ${LZ} ${PXX} ${PYY} ${PZZ}" file thermo.lammps title "# Step PotEng KinEng TotEng Temp Volume Press Lx Lz Pxx Pyy Pzz" 301 302#dump 1 all custom 10 traj_npt.lammpstrj id mol type x y z ix iy iz 303 304run 100 305PPPM initialization ... 306WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) 307 G vector (1/distance) = 0.224856 308 grid = 27 27 64 309 stencil order = 5 310 estimated absolute RMS force accuracy = 0.00015081 311 estimated relative force accuracy = 1.04732e-05 312 using double precision FFTs 313 3d grid and FFT values/proc = 79764 46656 314WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:218) 315Per MPI rank memory allocation (min/avg/max) = 96.44 | 96.44 | 96.44 Mbytes 316Step PotEng KinEng TotEng Temp Press Pxx Pyy Pzz 317 0 -10033.541 968.66066 -9064.8807 413 -1034.7033 5221.7757 -4827.0742 -3498.8115 318 10 -9717.5642 663.69058 -9053.8736 282.97238 -392.07182 5076.3825 -3643.5902 -2609.0078 319 20 -9592.3732 550.97993 -9041.3932 234.91685 -737.21307 4729.9669 -4234.1008 -2707.5053 320 30 -9689.9997 645.41353 -9044.5862 275.17974 -1095.6905 5368.8361 -5243.8524 -3412.0551 321 40 -9721.5122 675.86683 -9045.6453 288.16387 -138.73949 6292.4674 -3623.6807 -3085.0052 322 50 -9576.7583 544.96028 -9031.798 232.3503 -552.64225 4683.2668 -3286.1479 -3055.0457 323 60 -9542.5531 522.39339 -9020.1597 222.72864 -1044.0254 3675.027 -3821.1015 -2986.0017 324 70 -9572.4447 551.73535 -9020.7093 235.23893 132.77197 4550.5092 -2208.7446 -1943.4487 325 80 -9684.4674 666.4064 -9018.061 284.1303 999.60397 3345.5104 -202.16376 -144.53477 326 90 -9553.3377 550.82743 -9002.5103 234.85183 -1291.4189 1264.3148 -2496.9658 -2641.6058 327 100 -9551.9716 560.31802 -8991.6536 238.89826 -1189.4791 1842.8208 -3025.5224 -2385.7357 328Loop time of 18.5289 on 1 procs for 100 steps with 18146 atoms 329 330Performance: 0.466 ns/day, 51.469 hours/ns, 5.397 timesteps/s 33199.7% CPU use with 1 MPI tasks x 1 OpenMP threads 332 333MPI task timing breakdown: 334Section | min time | avg time | max time |%varavg| %total 335--------------------------------------------------------------- 336Pair | 14.326 | 14.326 | 14.326 | 0.0 | 77.31 337Bond | 0.65294 | 0.65294 | 0.65294 | 0.0 | 3.52 338Kspace | 2.2291 | 2.2291 | 2.2291 | 0.0 | 12.03 339Neigh | 1.2037 | 1.2037 | 1.2037 | 0.0 | 6.50 340Comm | 0.038561 | 0.038561 | 0.038561 | 0.0 | 0.21 341Output | 0.0022585 | 0.0022585 | 0.0022585 | 0.0 | 0.01 342Modify | 0.058746 | 0.058746 | 0.058746 | 0.0 | 0.32 343Other | | 0.018 | | | 0.10 344 345Nlocal: 18146 ave 18146 max 18146 min 346Histogram: 1 0 0 0 0 0 0 0 0 0 347Nghost: 29127 ave 29127 max 29127 min 348Histogram: 1 0 0 0 0 0 0 0 0 0 349Neighs: 441898 ave 441898 max 441898 min 350Histogram: 1 0 0 0 0 0 0 0 0 0 351 352Total # of neighbors = 441898 353Ave neighs/atom = 24.3524 354Ave special neighs/atom = 5.92362 355Neighbor list builds = 5 356Dangerous builds = 0 357 358Please see the log.cite file for references relevant to this simulation 359 360Total wall time: 0:00:22 361