LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.95656 4.95656 4.95656 Created orthogonal box = (0 0 0) to (49.5656 49.5656 49.5656) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -7673.5626 0 -7501.3536 1510.5467 121770.07 1000 334.9442 -7478.8448 0 -7305.7083 -78.139562 124206.21 Loop time of 619.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.092 hours/ns, 1.614 timesteps/s 11.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 605.76 | 605.76 | 605.76 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5505 | 2.5505 | 2.5505 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 9.7901 | 9.7901 | 9.7901 | 0.0 | 1.58 Other | | 1.43 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339320 ave 339320 max 339320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339320 Ave neighs/atom = 84.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 334.9442 -7478.8448 0 -7305.7083 -78.139562 124206.21 2000 324.25152 -7502.0236 0 -7334.4143 -238.13314 123985.76 Loop time of 643.153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.654 hours/ns, 1.555 timesteps/s 11.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 629.61 | 629.61 | 629.61 | 0.0 | 97.89 Neigh | 0.82512 | 0.82512 | 0.82512 | 0.0 | 0.13 Comm | 1.9802 | 1.9802 | 1.9802 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 8.7383 | 8.7383 | 8.7383 | 0.0 | 1.36 Other | | 1.996 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8137 ave 8137 max 8137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341605 ave 341605 max 341605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341605 Ave neighs/atom = 85.4013 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 324.25152 -7502.0236 0 -7334.4143 -238.13314 123985.76 3000 322.79562 -7492.2166 0 -7325.3599 392.54982 123900.69 Loop time of 627.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.426 hours/ns, 1.593 timesteps/s 11.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 633.75 | 633.75 | 633.75 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0813 | 2.0813 | 2.0813 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 8.5825 | 8.5825 | 8.5825 | 0.0 | 1.33 Other | | 0.8691 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341808 ave 341808 max 341808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341808 Ave neighs/atom = 85.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 283.40328 -7512.579 0 -7366.0846 258.34132 123675.6 4000 304.22432 -7519.868 0 -7362.611 238.25499 123630.9 Loop time of 636.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.892 hours/ns, 1.570 timesteps/s 11.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 624.9 | 624.9 | 624.9 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.7547 | 2.7547 | 2.7547 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 6.8923 | 6.8923 | 6.8923 | 0.0 | 1.08 Other | | 2.261 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341858 ave 341858 max 341858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341858 Ave neighs/atom = 85.4645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 304.22432 -7519.868 0 -7362.611 238.25499 123630.9 5000 298.04456 -7517.6229 0 -7363.5603 134.95377 123678.69 Loop time of 638.827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.452 hours/ns, 1.565 timesteps/s 11.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 626.65 | 626.65 | 626.65 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.8537 | 2.8537 | 2.8537 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 7.2085 | 7.2085 | 7.2085 | 0.0 | 1.13 Other | | 2.114 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341724 ave 341724 max 341724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341724 Ave neighs/atom = 85.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 299.274677325057, Press = -101.19611423885 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 298.04456 -7517.6229 0 -7363.5603 134.95377 123678.69 6000 291.02638 -7521.1024 0 -7370.6676 -218.53033 123737.86 Loop time of 657.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.756 hours/ns, 1.520 timesteps/s 11.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 646.87 | 646.87 | 646.87 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.2247 | 2.2247 | 2.2247 | 0.0 | 0.34 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 7.4674 | 7.4674 | 7.4674 | 0.0 | 1.13 Other | | 1.362 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341826 ave 341826 max 341826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341826 Ave neighs/atom = 85.4565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.804774857286, Press = -11.3830274281184 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 291.02638 -7521.1024 0 -7370.6676 -218.53033 123737.86 7000 298.03866 -7520.0222 0 -7365.9626 -106.41983 123728.66 Loop time of 694.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 192.954 hours/ns, 1.440 timesteps/s 10.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 676.94 | 676.94 | 676.94 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.729 | 4.729 | 4.729 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 11.501 | 11.501 | 11.501 | 0.0 | 1.66 Other | | 1.47 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341826 ave 341826 max 341826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341826 Ave neighs/atom = 85.4565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.806413847199, Press = -4.33347274212061 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 298.03866 -7520.0222 0 -7365.9626 -106.41983 123728.66 8000 288.96038 -7514.5452 0 -7365.1784 -372.76706 123844.9 Loop time of 668.164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.601 hours/ns, 1.497 timesteps/s 10.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 654.74 | 654.74 | 654.74 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3626 | 2.3626 | 2.3626 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 8.9882 | 8.9882 | 8.9882 | 0.0 | 1.35 Other | | 2.074 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341788 ave 341788 max 341788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341788 Ave neighs/atom = 85.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.526110247556, Press = 2.77124857680028 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 288.96038 -7514.5452 0 -7365.1784 -372.76706 123844.9 9000 292.35521 -7516.4106 0 -7365.2889 492.40578 123574.56 Loop time of 618.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.919 hours/ns, 1.616 timesteps/s 11.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 602.38 | 602.38 | 602.38 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.8128 | 3.8128 | 3.8128 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 9.9084 | 9.9084 | 9.9084 | 0.0 | 1.60 Other | | 2.804 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341806 ave 341806 max 341806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341806 Ave neighs/atom = 85.4515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.360683157661, Press = 1.87662602541569 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 292.35521 -7516.4106 0 -7365.2889 492.40578 123574.56 10000 298.54233 -7516.4418 0 -7362.1219 817.3077 123486.02 Loop time of 683.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 189.847 hours/ns, 1.463 timesteps/s 10.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 669.5 | 669.5 | 669.5 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.7367 | 2.7367 | 2.7367 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 9.3993 | 9.3993 | 9.3993 | 0.0 | 1.38 Other | | 1.809 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341845 ave 341845 max 341845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341845 Ave neighs/atom = 85.4613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.026697085401, Press = -2.202264179612 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 298.54233 -7516.4418 0 -7362.1219 817.3077 123486.02 11000 293.92501 -7518.5524 0 -7366.6193 161.52931 123653.75 Loop time of 690.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.791 hours/ns, 1.448 timesteps/s 10.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 674.98 | 674.98 | 674.98 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5463 | 1.5463 | 1.5463 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 11.159 | 11.159 | 11.159 | 0.0 | 1.62 Other | | 2.759 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342066 ave 342066 max 342066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342066 Ave neighs/atom = 85.5165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.204797041992, Press = -1.99896241596126 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 293.92501 -7518.5524 0 -7366.6193 161.52931 123653.75 12000 296.39818 -7514.9305 0 -7361.7189 -220.24919 123808.13 Loop time of 657.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.664 hours/ns, 1.521 timesteps/s 11.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 644.68 | 644.68 | 644.68 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5802 | 1.5802 | 1.5802 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 8.0472 | 8.0472 | 8.0472 | 0.0 | 1.22 Other | | 3.282 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341847 ave 341847 max 341847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341847 Ave neighs/atom = 85.4617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.375774926014, Press = -1.9458573449993 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 296.39818 -7514.9305 0 -7361.7189 -220.24919 123808.13 13000 289.2629 -7516.1242 0 -7366.6009 -60.854716 123741.04 Loop time of 635.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.629 hours/ns, 1.573 timesteps/s 11.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 619.46 | 619.46 | 619.46 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.82 | 2.82 | 2.82 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 10.1 | 10.1 | 10.1 | 0.0 | 1.59 Other | | 3.486 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341822 ave 341822 max 341822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341822 Ave neighs/atom = 85.4555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.572989504302, Press = -0.925278589003826 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 289.2629 -7516.1242 0 -7366.6009 -60.854716 123741.04 14000 294.72324 -7512.7627 0 -7360.4169 -150.52578 123811.81 Loop time of 636.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.700 hours/ns, 1.572 timesteps/s 11.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 623.65 | 623.65 | 623.65 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7143 | 1.7143 | 1.7143 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 7.1909 | 7.1909 | 7.1909 | 0.0 | 1.18 Other | | 5.544 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341905 ave 341905 max 341905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341905 Ave neighs/atom = 85.4762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.342115713696, Press = -0.226260318325424 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 312.2073 -7502.0294 0 -7340.6459 -257.66769 123981.43 15000 308.82123 -7507.3366 0 -7347.7034 195.5527 123778.77 Loop time of 613.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.367 hours/ns, 1.630 timesteps/s 11.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 598.37 | 598.37 | 598.37 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4616 | 1.4616 | 1.4616 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 12.114 | 12.114 | 12.114 | 0.0 | 1.98 Other | | 1.379 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341620 ave 341620 max 341620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341620 Ave neighs/atom = 85.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334302428761, Press = 1.65466759064283 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 308.82123 -7507.3366 0 -7347.7034 195.5527 123778.77 16000 315.05732 -7504.3646 0 -7341.5079 800.09088 123638.78 Loop time of 593.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.892 hours/ns, 1.685 timesteps/s 12.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 581.82 | 581.82 | 581.82 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4516 | 2.4516 | 2.4516 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 7.8833 | 7.8833 | 7.8833 | 0.0 | 1.33 Other | | 1.45 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341796 ave 341796 max 341796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341796 Ave neighs/atom = 85.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.265687186935, Press = -1.2476239805084 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 315.05732 -7504.3646 0 -7341.5079 800.09088 123638.78 17000 314.44167 -7507.4751 0 -7344.9366 -251.6366 123922.16 Loop time of 599.242 on 1 procs for 100or 1000 steps with 4000 atoms Performance: 0.146 ns/day, 163.851 hours/ns, 1.695 timesteps/s 12.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 576.78 | 576.78 | 576.78 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0804 | 3.0804 | 3.0804 | 0.0 | 0.52 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 8.8354 | 8.8354 | 8.8354 | 0.0 | 1.50 Other | | 1.166 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341834 ave 341834 max 341834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341834 Ave neighs/atom = 85.4585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.665109746081, Press = 0.299222824836797 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 291.36149 -7518.907 0 -7368.2989 430.78928 123563.95 18000 294.58329 -7515.8706 0 -7363.5972 289.85449 123645.23 Loop time of 583.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.131 hours/ns, 1.713 timesteps/s 12.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 574.11 | 574.11 | 574.11 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.1017 | 2.1017 | 2.1017 | 0.0 | 0.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 6.4893 | 6.4893 | 6.4893 | 0.0 | 1.11 Other | | 0.974 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341743 ave 341743 max 341743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341743 Ave neighs/atom = 85.4357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.549461512745, Press = -0.52798998688223 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 294.58329 -7515.8706 0 -7363.5972 289.85449 123645.23 19000 295.34594 -7520.68 0 -7368.0124 207.82385 123616.85 Loop time of 584.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.286 hours/ns, 1.712 timesteps/s 12.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 569.42 | 569.42 | 569.42 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.4803 | 4.4803 | 4.4803 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 9.2479 | 9.2479 | 9.2479 | 0.0 | 1.58 Other | | 1.077 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341831 ave 341831 max 341831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341831 Ave neighs/atom = 85.4578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.525180758932, Press = -0.988531014514198 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 295.34594 -7520.68 0 -7368.0124 207.82385 123616.85 20000 292.53322 -7515.9206 0 -7364.7069 -201.33258 123787.04 Loop time of 571.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.804 hours/ns, 1.749 timesteps/s 12.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 557.98 | 557.98 | 557.98 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.1398 | 3.1398 | 3.1398 | 0.0 | 0.55 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 9.5706 | 9.5706 | 9.5706 | 0.0 | 1.67 Other | | 1.004 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341923 ave 341923 max 341923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341923 Ave neighs/atom = 85.4808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432885842901, Press = -0.713950083318461 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 292.53322 -7515.9206 0 -7364.7069 -201.33258 123787.04 21000 286.02338 -7517.0796 0 -7369.2308 -223.15032 123772.01 Loop time of 525.724 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.034 hours/ns, 1.902 timesteps/s 13.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.03 | 516.03 | 516.03 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3305 | 1.3305 | 1.3305 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 6.7458 | 6.7458 | 6.7458 | 0.0 | 1.28 Other | | 1.619 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341761 ave 341761 max 341761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341761 Ave neighs/atom = 85.4403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.475404061113, Press = -0.424571025501567 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 286.02338 -7517.0796 0 -7369.2308 -223.15032 123772.01 22000 290.15837 -7517.4479 0 -7367.4618 438.74102 123576.04 Loop time of 516.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.385 hours/ns, 1.937 timesteps/s 13.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504.69 | 504.69 | 504.69 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3768 | 1.3768 | 1.3768 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 8.1676 | 8.1676 | 8.1676 | 0.0 | 1.58 Other | | 1.948 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341737 ave 341737 max 341737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341737 Ave neighs/atom = 85.4343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.51042594316, Press = -0.195376995838022 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 290.15837 -7517.4479 0 -7367.4618 438.74102 123576.04 23000 292.02063 -7521.8194 0 -7370.8706 167.6203 123615.25 Loop time of 510.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 141.882 hours/ns, 1.958 timesteps/s 14.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.78 | 499.78 | 499.78 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.853 | 1.853 | 1.853 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 8.0932 | 8.0932 | 8.0932 | 0.0 | 1.58 Other | | 1.049 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341840 ave 341840 max 341840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341840 Ave neighs/atom = 85.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.517654326431, Press = -0.937793664587534 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 292.02063 -7521.8194 0 -7370.8706 167.6203 123615.25 24000 294.92061 -7514.4818 0 -7362.034 -379.42532 123856.99 Loop time of 495.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.683 hours/ns, 2.018 timesteps/s 14.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.05 | 485.05 | 485.05 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4127 | 2.4127 | 2.4127 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 7.001 | 7.001 | 7.001 | 0.0 | 1.41 Other | | 1.19 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341797 ave 341797 max 341797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341797 Ave neighs/atom = 85.4493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.489055664267, Press = -1.17207072401631 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 294.92061 -7514.4818 0 -7362.034 -379.42532 123856.99 25000 295.00913 -7520.2699 0 -7367.7763 -806.91054 123928.16 Loop time of 501.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.261 hours/ns, 1.995 timesteps/s 14.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.13 | 493.13 | 493.13 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5739 | 1.5739 | 1.5739 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.1519 | 5.1519 | 5.1519 | 0.0 | 1.03 Other | | 1.485 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341739 ave 341739 max 341739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341739 Ave neighs/atom = 85.4347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.520488627904, Press = -0.20055985611999 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 295.00913 -7520.2699 0 -7367.7763 -806.91054 123928.16 26000 292.54675 -7516.6485 0 -7365.4278 -158.26155 123767.35 Loop time of 476.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.395 hours/ns, 2.098 timesteps/s 15.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.94 | 465.94 | 465.94 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0069 | 2.0069 | 2.0069 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 7.2996 | 7.2996 | 7.2996 | 0.0 | 1.53 Other | | 1.369 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341648 ave 341648 max 341648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341648 Ave neighs/atom = 85.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.464884120056, Press = 0.82475246108256 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 292.54675 -7516.6485 0 -7365.4278 -158.26155 123767.35 27000 297.24726 -7519.4645 0 -7365.814 275.80366 123609.85 Loop time of 475.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.978 hours/ns, 2.105 timesteps/s 15.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.41 | 464.41 | 464.41 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.333 | 1.333 | 1.333 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 7.407 | 7.407 | 7.407 | 0.0 | 1.56 Other | | 1.974 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341845 ave 341845 max 341845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341845 Ave neighs/atom = 85.4613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507065170546, Press = 0.431761667118298 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 297.24726 -7519.4645 0 -7365.814 275.80366 123609.85 28000 292.01403 -7521.6895 0 -7370.7442 270.16565 123584.98 Loop time of 473.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.455 hours/ns, 2.113 timesteps/s 15.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.43 | 463.43 | 463.43 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7214 | 1.7214 | 1.7214 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 6.9849 | 6.9849 | 6.9849 | 0.0 | 1.48 Other | | 1.098 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341923 ave 341923 max 341923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341923 Ave neighs/atom = 85.4808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.377580676706, Press = 0.0300363863513543 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 292.01403 -7521.6895 0 -7370.7442 270.16565 123584.98 29000 296.42737 -7515.7677 0 -7362.541 255.45007 123657.13 Loop time of 479.233 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.120 hours/ns, 2.087 timesteps/s 14.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.84 | 464.84 | 464.84 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4473 | 2.4473 | 2.4473 | 0.0 | 0.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 9.537 | 9.537 | 9.537 | 0.0 | 1.99 Other | | 2.408 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341896 ave 341896 max 341896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341896 Ave neighs/atom = 85.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.361122347737, Press = -0.580756919668282 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 296.42737 -7515.7677 0 -7362.541 255.45007 123657.13 30000 291.16527 -7519.7644 0 -7369.2577 251.2347 123606.32 Loop time of 460.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.961 hours/ns, 2.171 timesteps/s 15.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.09 | 449.09 | 449.09 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.1921 | 2.1921 | 2.1921 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 7.4547 | 7.4547 | 7.4547 | 0.0 | 1.62 Other | | 1.92 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341763 ave 341763 max 341763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341763 Ave neighs/atom = 85.4407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367028760041, Press = -0.486462356531328 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 291.16527 -7519.7644 0 -7369.2577 251.2347 123606.32 31000 295.78951 -7517.1829 0 -7364.286 397.14435 123598.47 Loop time of 438.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 121.882 hours/ns, 2.279 timesteps/s 16.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.23 | 430.23 | 430.23 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0957 | 1.0957 | 1.0957 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 6.103 | 6.103 | 6.103 | 0.0 | 1.39 Other | | 1.345 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341723 ave 341723 max 341723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341723 Ave neighs/atom = 85.4308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.345638044843, Press = -1.24203208664941 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 295.78951 -7517.1829 0 -7364.286 397.14435 123598.47 32000 292.50379 -7517.3485 0 -7366.15 -496.85207 123860.56 Loop time of 434.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.826 hours/ns, 2.299 timesteps/s 16.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 427.25 | 427.25 | 427.25 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7909 | 1.7909 | 1.7909 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.7501 | 4.7501 | 4.7501 | 0.0 | 1.09 Other | | 1.18 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341873 ave 341873 max 341873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341873 Ave neighs/atom = 85.4682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386310428699, Press = -0.85784378318647 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 292.50379 -7517.3485 0 -7366.15 -496.85207 123860.56 33000 291.02848 -7518.7712 0 -7368.3353 -226.81713 123761.81 Loop time of 448.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 124.681 hours/ns, 2.228 timesteps/s 16.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 438.08 | 438.08 | 438.08 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8569 | 1.8569 | 1.8569 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 7.6329 | 7.6329 | 7.6329 | 0.0 | 1.70 Other | | 1.286 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341740 ave 341740 max 341740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341740 Ave neighs/atom = 85.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40376361897, Press = -0.0337176306866769 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 291.02848 -7518.7712 0 -7368.3353 -226.81713 123761.81 34000 299.07638 -7516.6589 0 -7362.0629 33.427066 123718.97 Loop time of 433.648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.458 hours/ns, 2.306 timesteps/s 16.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 424.41 | 424.41 | 424.41 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4917 | 1.4917 | 1.4917 | 0.0 | 0.34 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 5.9155 | 5.9155 | 5.9155 | 0.0 | 1.36 Other | | 1.828 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341847 ave 341847 max 341847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341847 Ave neighs/atom = 85.4617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458374731557, Press = -0.115921688170152 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 299.07638 -7516.6589 0 -7362.0629 33.427066 123718.97 35000 295.40851 -7519.0222 0 -7366.3222 226.30093 123631.49 Loop time of 426.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.381 hours/ns, 2.346 timesteps/s 16.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 416.62 | 416.62 | 416.62 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5979 | 1.5979 | 1.5979 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.8954 | 5.8954 | 5.8954 | 0.0 | 1.38 Other | | 2.06 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341976 ave 341976 max 341976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341976 Ave neighs/atom = 85.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.46184927807, Press = -0.0963003662320075 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 295.40851 -7519.0222 0 -7366.3222 226.30093 123631.49 36000 289.13296 -7518.3127 0 -7368.8566 659.30144 123497.54 Loop time of 428.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 119.080 hours/ns, 2.333 timesteps/s 16.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.01 | 420.01 | 420.01 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5454 | 1.5454 | 1.5454 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 6.1541 | 6.1541 | 6.1541 | 0.0 | 1.44 Other | | 0.9796 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341994 ave 341994 max 341994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341994 Ave neighs/atom = 85.4985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.464854795223, Press = -0.379470142195215 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 289.13296 -7518.3127 0 -7368.8566 659.30144 123497.54 37000 286.91453 -7514.4168 0 -7366.1074 514.9997 123578.87 Loop time of 428.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.113 hours/ns, 2.332 timesteps/s 16.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.38 | 420.38 | 420.38 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5872 | 1.5872 | 1.5872 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 5.4775 | 5.4775 | 5.4775 | 0.0 | 1.28 Other | | 1.36 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341925 ave 341925 max 341925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341925 Ave neighs/atom = 85.4813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443415013931, Press = -0.671045999736697 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 286.91453 -7514.4168 0 -7366.1074 514.9997 123578.87 38000 290.78864 -7518.0691 0 -7367.7572 210.48964 123633.49 Loop time of 424.693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 117.970 hours/ns, 2.355 timesteps/s 16.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 416.97 | 416.97 | 416.97 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3634 | 1.3634 | 1.3634 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 5.3205 | 5.3205 | 5.3205 | 0.0 | 1.25 Other | | 1.044 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341905 ave 341905 max 341905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341905 Ave neighs/atom = 85.4762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.451844342809, Press = -0.664373119400169 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 290.78864 -7518.0691 0 -7367.7572 210.48964 123633.49 39000 292.80288 -7518.9346 0 -7367.5814 -404.29622 123813.41 Loop time of 420.182 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.717 hours/ns, 2.380 timesteps/s 17.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.69 | 412.69 | 412.69 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.1363 | 2.1363 | 2.1363 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 5.0443 | 5.0443 | 5.0443 | 0.0 | 1.20 Other | | 0.3067 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341760 ave 341760 max 341760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341760 Ave neighs/atom = 85.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.455363393423, Press = -0.695132406933379 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 292.80288 -7518.9346 0 -7367.5814 -404.29622 123813.41 40000 294.92234 -7521.1191 0 -7368.6704 -505.698 123829.27 Loop time of 430.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.647 hours/ns, 2.322 timesteps/s 16.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 422.34 | 422.34 | 422.34 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5993 | 1.5993 | 1.5993 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.5739 | 5.5739 | 5.5739 | 0.0 | 1.29 Other | | 1.219 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341865 ave 341865 max 341865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341865 Ave neighs/atom = 85.4663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460573474561, Press = -0.269124530275402 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 294.92234 -7521.1191 0 -7368.6704 -505.698 123829.27 41000 296.06976 -7516.2334 0 -7363.1916 -379.83403 123841.66 Loop time of 423.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.583 hours/ns, 2.362 timesteps/s 17.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.11 | 415.11 | 415.11 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2116 | 1.2116 | 1.2116 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 6.0855 | 6.0855 | 6.0855 | 0.0 | 1.44 Other | | 0.8867 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341861 ave 341861 max 341861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341861 Ave neighs/atom = 85.4652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42185571831, Press = -0.187113215439657 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 296.06976 -7516.2334 0 -7363.1916 -379.83403 123841.66 42000 292.30073 -7514.8713 0 -7363.7778 147.17726 123693.21 Loop time of 422.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.309 hours/ns, 2.368 timesteps/s 17.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.96 | 414.96 | 414.96 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5882 | 1.5882 | 1.5882 | 0.0 | 0.38 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 4.6695 | 4.6695 | 4.6695 | 0.0 | 1.11 Other | | 1.098 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341785 ave 341785 max 341785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341785 Ave neighs/atom = 85.4463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388450242283, Press = 0.120919574702416 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 292.30073 -7514.8713 0 -7363.7778 147.17726 123693.21 43000 296.82802 -7518.6385 0 -7365.2048 142.46979 123660.29 Loop time of 428.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.995 hours/ns, 2.334 timesteps/s 16.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.73 | 420.73 | 420.73 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1385 | 1.1385 | 1.1385 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 5.7121 | 5.7121 | 5.7121 | 0.0 | 1.33 Other | | 0.8029 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341984 ave 341984 max 341984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341984 Ave neighs/atom = 85.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386840181371, Press = -0.0402609816248623 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 296.82802 -7518.6385 0 -7365.2048 142.46979 123660.29 44000 297.98794 -7519.9725 0 -7365.9391 724.27071 123473.21 Loop time of 410.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.101 hours/ns, 2.434 timesteps/s 17.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 403.04 | 403.04 | 403.04 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4047 | 1.4047 | 1.4047 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 5.387 | 5.387 | 5.387 | 0.0 | 1.31 Other | | 0.9305 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341893 ave 341893 max 341893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341893 Ave neighs/atom = 85.4732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.352525429152, Press = 0.205285424100637 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 297.98794 -7519.9725 0 -7365.9391 724.27071 123473.21 45000 294.11398 -7518.2746 0 -7366.2438 517.6433 123549.17 Loop time of 394.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.494 hours/ns, 2.537 timesteps/s 18.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.69 | 385.69 | 385.69 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3724 | 1.3724 | 1.3724 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 6.3526 | 6.3526 | 6.3526 | 0.0 | 1.61 Other | | 0.7623 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342073 ave 342073 max 342073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342073 Ave neighs/atom = 85.5182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378696873841, Press = -0.301581441751505 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 294.11398 -7518.2746 0 -7366.2438 517.6433 123549.17 46000 293.43406 -7520.901 0 -7369.2216 -16.957213 123681.97 Loop time of 408.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.379 hours/ns, 2.450 timesteps/s 17.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.21 | 402.21 | 402.21 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2707 | 1.2707 | 1.2707 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.8139 | 3.8139 | 3.8139 | 0.0 | 0.93 Other | | 0.8677 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341869 ave 341869 max 341869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341869 Ave neighs/atom = 85.4673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376777620182, Press = -0.519091388533768 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 293.43406 -7520.901 0 -7369.2216 -16.957213 123681.97 47000 294.1004 -7513.1597 0 -7361.1359 -109.31207 123789.99 Loop time of 383.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.606 hours/ns, 2.606 timesteps/s 18.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.78 | 375.78 | 375.78 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3369 | 1.3369 | 1.3369 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 5.6432 | 5.6432 | 5.6432 | 0.0 | 1.47 Other | | 1.017 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341989 ave 341989 max 341989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341989 Ave neighs/atom = 85.4972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362529024819, Press = -0.418596883442457 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 294.1004 -7513.1597 0 -7361.1359 -109.31207 123789.99 48000 288.17913 -7517.96 0 -7368.997 -44.454801 123712.48 Loop time of 392.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 108.965 hours/ns, 2.549 timesteps/s 18.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386.15 | 386.15 | 386.15 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0828 | 1.0828 | 1.0828 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.4071 | 4.4071 | 4.4071 | 0.0 | 1.12 Other | | 0.6331 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341746 ave 341746 max 341746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341746 Ave neighs/atom = 85.4365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.371977696276, Press = -0.301012911740623 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 288.17913 -7517.96 0 -7368.997 -44.454801 123712.48 49000 294.41883 -7517.7548 0 -7365.5664 -887.57927 123978.8 Loop time of 395.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 109.853 hours/ns, 2.529 timesteps/s 18.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.08 | 389.08 | 389.08 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1652 | 1.1652 | 1.1652 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.5768 | 4.5768 | 4.5768 | 0.0 | 1.16 Other | | 0.6475 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341851 ave 341851 max 341851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341851 Ave neighs/atom = 85.4627 Neighbor list builds = 0 Dangerous builds = 0 123709.561227526 ALL DONE Total wall time: 7:05:47