LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.90912 4.90912 4.90912 Created orthogonal box = (0 0 0) to (49.0912 49.0912 49.0912) 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 13 13 13 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) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -8120.0157 0 -7958.1449 1461.426 118307.3 1000 299.70314 -7970.4672 0 -7815.5472 -186.48595 121547.18 Loop time of 4.78461 on 1 procs for 1000 steps with 4000 atoms Performance: 18.058 ns/day, 1.329 hours/ns, 209.003 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.495 | 4.495 | 4.495 | 0.0 | 93.95 Neigh | 0.040633 | 0.040633 | 0.040633 | 0.0 | 0.85 Comm | 0.03554 | 0.03554 | 0.03554 | 0.0 | 0.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19726 | 0.19726 | 0.19726 | 0.0 | 4.12 Other | | 0.0162 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696 ave 5696 max 5696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141776 ave 141776 max 141776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141776 Ave neighs/atom = 35.444 Neighbor list builds = 4 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) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 299.70314 -7970.4672 0 -7815.5472 -186.48595 121547.18 2000 316.91407 -7983.6736 0 -7819.8572 -22.814019 121328.56 Loop time of 5.47595 on 1 procs for 1000 steps with 4000 atoms Performance: 15.778 ns/day, 1.521 hours/ns, 182.617 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1927 | 5.1927 | 5.1927 | 0.0 | 94.83 Neigh | 0.06155 | 0.06155 | 0.06155 | 0.0 | 1.12 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18457 | 0.18457 | 0.18457 | 0.0 | 3.37 Other | | 0.01504 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5676 ave 5676 max 5676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141392 ave 141392 max 141392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141392 Ave neighs/atom = 35.348 Neighbor list builds = 4 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) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 316.91407 -7983.6736 0 -7819.8572 -22.814019 121328.56 3000 308.03066 -7983.6055 0 -7824.381 74.081496 121307.45 Loop time of 5.26503 on 1 procs for 1000 steps with 4000 atoms Performance: 16.410 ns/day, 1.463 hours/ns, 189.932 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timng breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6941 | 4.6941 | 4.6941 | 0.0 | 92.89 Neigh | 0.065444 | 0.065444 | 0.065444 | 0.0 | 1.30 Comm | 0.063173 | 0.063173 | 0.063173 | 0.0 | 1.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.20271 | 0.20271 | 0.20271 | 0.0 | 4.01 Other | | 0.02806 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696 ave 5696 max 5696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141457 ave 141457 max 141457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141457 Ave neighs/atom = 35.3642 Neighbor list builds = 4 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) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 327.65025 -7973.7318 0 -7804.3657 36.095193 121452.42 4000 335.97944 -7972.6383 0 -7798.9667 385.71106 121390.51 Loop time of 4.52673 on 1 procs for 1000 steps with 4000 atoms Performance: 19.087 ns/day, 1.257 hours/ns, 220.910 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2788 | 4.2788 | 4.2788 | 0.0 | 94.52 Neigh | 0.04408 | 0.04408 | 0.04408 | 0.0 | 0.97 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 0.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16433 | 0.16433 | 0.16433 | 0.0 | 3.63 Other | | 0.01586 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662 ave 5662 max 5662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141348 ave 141348 max 141348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141348 Ave neighs/atom = 35.337 Neighbor list builds = 4 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) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 335.97944 -7972.6383 0 -7798.9667 385.71106 121390.51 5000 330.29879 -7972.0509 0 -7801.3157 -661.18558 121602.97 Loop time of 5.99222 on 1 procs for 1000 steps with 4000 atoms Performance: 14.419 ns/day, 1.665 hours/ns, 166.883 timesteps/s 54.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7024 | 5.7024 | 5.7024 | 0.0 | 95.16 Neigh | 0.032151 | 0.032151 | 0.032151 | 0.0 | 0.54 Comm | 0.051426 | 0.051426 | 0.051426 | 0.0 | 0.86 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19078 | 0.19078 | 0.19078 | 0.0 | 3.18 Other | | 0.01546 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5695 ave 5695 max 5695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141469 ave 141469 max 141469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141469 Ave neighs/atom = 35.3672 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 327.430178037595, Press = -46.5156679957083 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 330.29879 -7972.0509 0 -7801.3157 -661.18558 121602.97 6000 312.7223 -7981.2309 0 -7819.5812 700.3709 121214.7 Loop time of 5.35604 on 1 procs for 1000 steps with 4000 atoms Performance: 16.131 ns/day, 1.488 hours/ns, 186.705 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0793 | 5.0793 | 5.0793 | 0.0 | 94.83 Neigh | 0.043279 | 0.043279 | 0.043279 | 0.0 | 0.81 Comm | 0.023801 | 0.023801 | 0.023801 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19373 | 0.19373 | 0.19373 | 0.0 | 3.62 Other | | 0.01585 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5679 ave 5679 max 5679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141332 ave 141332 max 141332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141332 Ave neighs/atom = 35.333 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.797509818663, Press = 6.86483203659202 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 312.7223 -7981.2309 0 -7819.5812 700.3709 121214.7 7000 310.79886 -7980.9835 0 -7820.3281 752.15167 121215.06 Loop time of 6.05041 on 1 procs for 1000 steps with 4000 atoms Performance: 14.280 ns/day, 1.681 hours/ns, 165.278 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7068 | 5.7068 | 5.7068 | 0.0 | 94.32 Neigh | 0.067032 | 0.067032 | 0.067032 | 0.0 | 1.11 Comm | 0.024122 | 0.024122 | 0.024122 | 0.0 | 0.40 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.22398 | 0.22398 | 0.22398 | 0.0 | 3.70 Other | | 0.02842 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5672 ave 5672 max 5672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141640 ave 141640 max 141640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141640 Ave neighs/atom = 35.41 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.083116860455, Press = -9.70981719795902 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 310.79886 -7980.9835 0 -7820.3281 752.15167 121215.06 8000 315.81992 -7979.7983 0 -7816.5474 -565.07408 121494.32 Loop time of 4.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 17.463 ns/day, 1.374 hours/ns, 202.122 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6514 | 4.6514 | 4.6514 | 0.0 | 94.01 Neigh | 0.044967 | 0.044967 | 0.044967 | 0.0 | 0.91 Comm | 0.03776 | 0.03776 | 0.03776 | 0.0 | 0.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18478 | 0.18478 | 0.18478 | 0.0 | 3.73 Other | | 0.02857 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141617 ave 141617 max 141617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141617 Ave neighs/atom = 35.4042 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.267328790879, Press = -2.47142578288136 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 341.74843 -7971.6239 0 -7794.9703 105.66007 121473.2 9000 334.05018 -7973.3684 0 -7800.6941 -493.29719 121585.91 Loop time of 6.17951 on 1 procs for 1000 steps with 4000 atoms Performance: 13.982 ns/day, 1.717 hours/ns, 161.825 timesteps/s 56.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7114 | 5.7114 | 5.7114 | 0.0 | 92.43 Neigh | 0.092293 | 0.092293 | 0.092293 | 0.0 | 1.49 Comm | 0.068989 | 0.068989 | 0.068989 | 0.0 | 1.12 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.27811 | 0.27811 | 0.27811 | 0.0 | 4.50 Other | | 0.02865 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663 ave 5663 max 5663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141544 ave 141544 max 141544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141544 Ave neighs/atom = 35.386 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.207233437466, Press = -3.99050712114859 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 334.05018 -7973.3684 0 -7800.6941 -493.29719 121585.91 10000 331.93462 -7969.3188 0 -7797.738 364.45479 121435.86 Loop time of 5.31737 on 1 procs for 1000 steps with 4000 atoms Performance: 16.249 ns/day, 1.477 hours/ns, 188.063 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9984 | 4.9984 | 4.9984 | 0.0 | 94.00 Neigh | 0.059555 | 0.059555 | 0.059555 | 0.0 | 1.12 Comm | 0.06682 | 0.06682 | 0.06682 | 0.0 | 1.26 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.16499 | 0.16499 | 0.16499 | 0.0 | 3.10 Other | | 0.02758 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141361 ave 141361 max 141361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141361 Ave neighs/atom = 35.3402 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.14655305123, Press = 4.37830613607163 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 331.93462 -7969.3188 0 -7797.738 364.45479 121435.86 11000 332.35321 -7967.2765 0 -7795.4794 341.41417 121479.25 Loop time of 5.74127 on 1 procs for 1000 steps with 4000 atoms Performance: 15.049 ns/day, 1.595 hours/ns, 174.177 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3952 | 5.3952 | 5.3952 | 0.0 | 93.97 Neigh | 0.042383 | 0.042383 | 0.042383 | 0.0 | 0.74 Comm | 0.035665 | 0.035665 | 0.035665 | 0.0 | 0.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23632 | 0.23632 | 0.23632 | 0.0 | 4.12 Other | | 0.03168 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5676 ave 5676 max 5676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141286 ave 141286 max 141286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141286 Ave neighs/atom = 35.3215 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.287205248907, Press = -4.34592241290469 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 332.35321 -7967.2765 0 -7795.4794 341.41417 121479.25 12000 337.6272 -7970.214 0 -7795.6907 -375.66943 121571.96 Loop time of 5.14587 on 1 procs for 1000 steps with 4000 atoms Performance: 16.790 ns/day, 1.429 hours/ns, 194.331 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8705 | 4.8705 | 4.8705 | 0.0 | 94.65 Neigh | 0.041525 | 0.041525 | 0.041525 | 0.0 | 0.81 Comm | 0.040254 | 0.040254 | 0.040254 | 0.0 | 0.78 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17783 | 0.17783 | 0.17783 | 0.0 | 3.46 Other | | 0.01575 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5679 ave 5679 max 5679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141567 ave 141567 max 141567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141567 Ave neighs/atom = 35.3918 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.339104527214, Press = 0.552486008227722 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 337.6272 -7970.214 0 -7795.6907 -375.66943 121571.96 13000 326.1421 -7973.2196 0 -7804.633 532.2254 121374.11 Loop time of 4.14608 on 1 procs for 1000 steps with 4000 atoms Performance: 20.839 ns/day, 1.152 hours/ns, 241.192 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.886 | 3.886 | 3.886 | 0.0 | 93.73 Neigh | 0.04936 | 0.04936 | 0.04936 | 0.0 | 1.19 Comm | 0.049513 | 0.049513 | 0.049513 | 0.0 | 1.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14574 | 0.14574 | 0.14574 | 0.0 | 3.52 Other | | 0.01545 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5675 ave 5675 max 5675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141222 ave 141222 max 141222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141222 Ave neighs/atom = 35.3055 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.539072662903, Press = 2.30062700469052 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 326.1421 -7973.2196 0 -7804.633 532.2254 121374.11 14000 337.26438 -7967.733 0 -7793.3972 -95.87529 121565.73 Loop time of 4.45212 on 1 procs for 1000 steps with 4000 atoms Performance: 19.406 ns/day, 1.237 hours/ns, 224.612 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.185 | 4.185 | 4.185 | 0.0 | 94.00 Neigh | 0.058095 | 0.058095 | 0.058095 | 0.0 | 1.30 Comm | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.54 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15339 | 0.15339 | 0.15339 | 0.0 | 3.45 Other | | 0.03183 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5664 ave 5664 max 5664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141134 ave 141134 max 141134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141134 Ave neighs/atom = 35.2835 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.516409529039, Press = -1.6757403018091 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 337.26438 -7967.733 0 -7793.3972 -95.87529 121565.73 15000 339.2229 -7969.7856 0 -7794.4374 -584.32389 121622.04 Loop time of 4.12993 on 1 procs for 1000 steps with 4000 atoms Performance: 20.920 ns/day, 1.147 hours/ns, 242.135 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9029 | 3.9029 | 3.9029 | 0.0 | 94.50 Neigh | 0.046773 | 0.046773 | 0.046773 | 0.0 | 1.13 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 0.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 3.44 Other | | 0.01532 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141440 ave 141440 max 141440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141440 Ave neighs/atom = 35.36 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.50375134996, Press = 0.5221099323002 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 339.2229 -7969.7856 0 -7794.4374 -584.32389 121622.04 16000 336.73599 -7972.455 0 -7798.3924 563.37072 121386.58 Loop time of 4.54833 on 1 procs for 1000 steps with 4000 atoms Performance: 18.996 ns/day, 1.263 hours/ns, 219.861 timesteps/s 69.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3126 | 4.3126 | 4.3126 | 0.0 | 94.82 Neigh | 0.052531 | 0.052531 | 0.052531 | 0.0 | 1.15 Comm | 0.022138 | 0.022138 | 0.022138 | 0.0 | 0.49 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14605 | 0.14605 | 0.14605 | 0.0 | 3.21 Other | | 0.01502 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141354 ave 141354 max 141354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141354 Ave neighs/atom = 35.3385 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.380216437079, Press = -0.293183922130402 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 336.73599 -7972.455 0 -7798.3924 563.37072 121386.58 17000 331.28608 -7968.5412 0 -7797.2957 -309.04218 121606.92 Loop time of 4.69721 on 1 procs for 1000 steps with 4000 atoms Performance: 18.394 ns/day, 1.305 hours/ns, 212.892 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4418 | 4.4418 | 4.4418 | 0.0 | 94.56 Neigh | 0.067081 | 0.067081 | 0.067081 | 0.0 | 1.43 Comm | 0.042606 | 0.042606 | 0.042606 | 0.0 | 0.91 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13022 | 0.13022 | 0.13022 | 0.0 | 2.77 Other | | 0.0155 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5655 ave 5655 max 5655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141340 ave 141340 max 141340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141340 Ave neighs/atom = 35.335 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.320923910925, Press = -0.245529447290563 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 331.28608 -7968.5412 0 -7797.2957 -309.04218 121606.92 18000 338.94783 -7973.2791 0 -7798.0731 118.66157 121461.52 Loop time of 4.93881 on 1 procs for 1000 steps with 4000 atoms Performance: 17.494 ns/day, 1.372 hours/ns, 202.478 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6166 | 4.6166 | 4.6166 | 0.0 | 93.48 Neigh | 0.046924 | 0.046924 | 0.046924 | 0.0 | 0.95 Comm | 0.046226 | 0.046226 | 0.046226 | 0.0 | 0.94 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20431 | 0.20431 | 0.20431 | 0.0 | 4.14 Other | | 0.02473 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5707 ave 5707 max 5707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141455 ave 141455 max 141455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141455 Ave neighs/atom = 35.3638 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.371903244644, Press = -0.246282910764474 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 338.94783 -7973.2791 0 -7798.0731 118.66157 121461.52 19000 333.4525 -7974.4823 0 -7802.1169 -318.15455 121490.76 Loop time of 4.37766 on 1 procs for 1000 steps with 4000 atoms Performance: 19.737 ns/day, 1.216 hours/ns, 228.432 timesteps/s 80.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1225 | 4.1225 | 4.1225 | 0.0 | 94.17 Neigh | 0.044733 | 0.044733 | 0.044733 | 0.0 | 1.02 Comm | 0.040611 | 0.040611 | 0.040611 | 0.0 | 0.93 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15337 | 0.15337 | 0.15337 | 0.0 | 3.50 Other | | 0.01639 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5663 ave 5663 max 5663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141588 ave 141588 max 141588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141588 Ave neighs/atom = 35.397 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.437218020441, Press = 0.279503242386732 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 333.4525 -7974.4823 0 -7802.1169 -318.15455 121490.76 20000 332.44924 -7971.1488 0 -7799.3021 249.0952 121468.67 Loop time of 4.19292 on 1 procs for 1000 steps with 4000 atoms Performance: 20.606 ns/day, 1.165 hours/ns, 238.497 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9339 | 3.9339 | 3.9339 | 0.0 | 93.82 Neigh | 0.052305 | 0.052305 | 0.052305 | 0.0 | 1.25 Comm | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15966 | 0.15966 | 0.15966 | 0.0 | 3.81 Other | | 0.02508 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694 ave 5694 max 5694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141417 ave 141417 max 141417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141417 Ave neighs/atom = 35.3543 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.514383211458, Press = 0.618671489346682 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 332.44924 -7971.1488 0 -7799.3021 249.0952 121468.67 21000 333.02804 -7971.6622 0 -7799.5162 -20.946628 121495.88 Loop time of 3.59173 on 1 procs for 1000 steps with 4000 atoms Performance: 24.055 ns/day, 0.998 hours/ns, 278.417 timesteps/s 87.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.385 | 3.385 | 3.385 | 0.0 | 94.24 Neigh | 0.031489 | 0.031489 | 0.031489 | 0.0 | 0.88 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 0.61 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13828 | 0.13828 | 0.13828 | 0.0 | 3.85 Other | | 0.01502 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141287 ave 141287 max 141287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141287 Ave neighs/atom = 35.3218 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.478942713566, Press = -0.827432655569035 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 333.02804 -7971.6622 0 -7799.5162 -20.946628 121495.88 22000 334.69415 -7974.2897 0 -7801.2825 -180.49197 121476.41 Loop time of 4.00989 on 1 procs for 1000 steps with 4000 atoms Performance: 21.547 ns/day, 1.114 hours/ns, 249.384 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7918 | 3.7918 | 3.7918 | 0.0 | 94.56 Neigh | 0.030843 | 0.030843 | 0.030843 | 0.0 | 0.77 Comm | 0.024005 | 0.024005 | 0.024005 | 0.0 | 0.60 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 3.68 Other | | 0.01573 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5699 ave 5699 max 5699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141591 ave 141591 max 141591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141591 Ave neighs/atom = 35.3978 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.4705347801, Press = 1.12824518212965 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 334.69415 -7974.2897 0 -7801.2825 -180.49197 121476.41 23000 326.65892 -7971.6107 0 -7802.757 768.81844 121306.24 Loop time of 3.74677 on 1 procs for 1000 steps with 4000 atoms Performance: 23.060 ns/day, 1.041 hours/ns, 266.896 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5081 | 3.5081 | 3.5081 | 0.0 | 93.63 Neigh | 0.028736 | 0.028736 | 0.028736 | 0.0 | 0.77 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.59 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17267 | 0.17267 | 0.17267 | 0.0 | 4.61 Other | | 0.01504 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141167 ave 141167 max 141167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141167 Ave neighs/atom = 35.2918 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.440048168143, Press = -1.54903996222579 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 326.65892 -7971.6107 0 -7802.757 768.81844 121306.24 24000 336.4095 -7977.4801 0 -7803.5862 -1043.8718 121610.61 Loop time of 3.55061 on 1 procs for 1000 steps with 4000 atoms Performance: 24.334 ns/day, 0.986 hours/ns, 281.642 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3603 | 3.3603 | 3.3603 | 0.0 | 94.64 Neigh | 0.031529 | 0.031529 | 0.031529 | 0.0 | 0.89 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.63 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 3.41 Other | | 0.01522 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5706 ave 5706 max 5706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141831 ave 141831 max 141831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141831 Ave neighs/atom = 35.4577 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.446610867442, Press = 0.0870362024177889 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 336.4095 -7977.4801 0 -7803.5862 -1043.8718 121610.61 25000 333.99359 -7974.8266 0 -7802.1815 531.16682 121351.44 Loop time of 3.33586 on 1 procs for 1000 steps with 4000 atoms Performance: 25.900 ns/day, 0.927 hours/ns, 299.773 timesteps/s 94.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1593 | 3.1593 | 3.1593 | 0.0 | 94.71 Neigh | 0.028937 | 0.028937 | 0.028937 | 0.0 | 0.87 CComm | 0.023275 | 0.023275 | 0.023275 | 0.0 | 0.66 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12326 | 0.12326 | 0.12326 | 0.0 | 3.49 Other | | 0.01617 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5729 ave 5729 max 5729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141296 ave 141296 max 141296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141296 Ave neighs/atom = 35.324 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.470425946981, Press = 0.499429173105745 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 272.2763 -8002.8413 0 -7862.0986 -159.18709 121073.21 26000 277.06053 -8000.4032 0 -7857.1875 -253.05496 121158.5 Loop time of 3.40004 on 1 procs for 1000 steps with 4000 atoms Performance: 25.411 ns/day, 0.944 hours/ns, 294.114 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2156 | 3.2156 | 3.2156 | 0.0 | 94.58 Neigh | 0.023743 | 0.023743 | 0.023743 | 0.0 | 0.70 Comm | 0.023114 | 0.023114 | 0.023114 | 0.0 | 0.68 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 3.59 Other | | 0.01545 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743 ave 5743 max 5743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140899 ave 140899 max 140899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140899 Ave neighs/atom = 35.2248 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.485822306754, Press = 0.373125258835777 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 277.06053 -8000.4032 0 -7857.1875 -253.05496 121158.5 27000 268.64622 -7999.1671 0 -7860.3008 -149.82534 121128.83 Loop time of 3.51628 on 1 procs for 1000 steps with 4000 atoms Performance: 24.571 ns/day, 0.977 hours/ns, 284.392 timesteps/s 96.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.329 | 3.329 | 3.329 | 0.0 | 94.67 Neigh | 0.023648 | 0.023648 | 0.023648 | 0.0 | 0.67 Comm | 0.023713 | 0.023713 | 0.023713 | 0.0 | 0.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12428 | 0.12428 | 0.12428 | 0.0 | 3.53 Other | | 0.01561 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5729 ave 5729 max 5729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141010 ave 141010 max 141010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141010 Ave neighs/atom = 35.2525 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.481306956684, Press = 0.0257981519171824 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 268.64622 -7999.1671 0 -7860.3008 -149.82534 121128.83 28000 274.64074 -8002.0592 0 -7860.0943 457.9059 120974.64 Loop time of 3.6847 on 1 procs for 1000 steps with 4000 atoms Performance: 23.448 ns/day, 1.024 hours/ns, 271.393 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2388 | 3.2388 | 3.2388 | 0.0 | 94.03 Neigh | 0.04352 | 0.04352 | 0.04352 | 0.0 | 1.26 Comm | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.64 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12532 | 0.12532 | 0.12532 | 0.0 | 3.64 Other | | 0.01487 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5672 ave 5672 max 5672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141390 ave 141390 max 141390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141390 Ave neighs/atom = 35.3475 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.380991675579, Press = -0.0382514689409503 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 332.74263 -7974.9345 0 -7802.9361 976.42835 121248.76 29000 327.83718 -7969.9816 0 -7800.5189 -1614.8426 121861.49 Loop time of 3.53558 on 1 procs for 1000 steps with 4000 atoms Performance: 24.437 ns/day, 0.982 hours/ns, 282.839 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3209 | 3.3209 | 3.3209 | 0.0 | 93.93 Neigh | 0.040511 | 0.040511 | 0.040511 | 0.0 | 1.15 Comm | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13644 | 0.13644 | 0.13644 | 0.0 | 3.86 Other | | 0.0155 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141552 ave 141552 max 141552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141552 Ave neighs/atom = 35.388 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.339110762363, Press = -0.219450301882978 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 327.83718 -7969.9816 0 -7800.5189 -1614.8426 121861.49 30000 329.73858 -7971.7578 0 -7801.3122 143.05277 121465.64 Loop time of 3.61688 on 1 procs for 1000 steps with 4000 atoms Performance: 23.888 ns/day, 1.005 hours/ns, 276.482 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.428 | 3.428 | 3.428 | 0.0 | 94.78 Neigh | 0.028027 | 0.028027 | 0.028027 | 0.0 | 0.77 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10905 | 0.10905 | 0.10905 | 0.0 | 3.02 Other | | 0.03037 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5664 ave 5664 max 5664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141474 ave 141474 max 141474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141474 Ave neighs/atom = 35.3685 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.29050518858, Press = 0.279604816366121 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 271.46596 -8000.545 0 -7860.2212 324.43452 121011.69 31000 269.17313 -8000.1623 0 -7861.0237 173.38685 121059.94 Loop time of 3.87884 on 1 procs for 1000 steps with 4000 atoms Performance: 22.275 ns/day, 1.077 hours/ns, 257.809 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6806 | 3.6806 | 3.6806 | 0.0 | 94.89 Neigh | 0.025769 | 0.025769 | 0.025769 | 0.0 | 0.66 Comm | 0.02435 | 0.02435 | 0.02435 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13225 | 0.13225 | 0.13225 | 0.0 | 3.41 Other | | 0.01583 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731 ave 5731 max 5731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141083 ave 141083 max 141083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141083 Ave neighs/atom = 35.2707 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.364247339057, Press = 0.633073699696231 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 269.17313 -8000.1623 0 -7861.0237 173.38685 121059.94 32000 278.05562 -7998.9398 0 -7855.2097 285.93235 121059.02 Loop time of 3.65658 on 1 procs for 1000 steps with 4000 atoms Performance: 23.629 ns/day, 1.016 hours/ns, 273.480 timesteps/s 91.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4523 | 3.4523 | 3.4523 | 0.0 | 94.41 Neigh | 0.024235 | 0.024235 | 0.024235 | 0.0 | 0.66 Comm | 0.022986 | 0.022986 | 0.022986 | 0.0 | 0.63 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1413 | 0.1413 | 0.1413 | 0.0 | 3.86 Other | | 0.01574 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743 ave 5743 max 5743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140873 ave 140873 max 140873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140873 Ave neighs/atom = 35.2182 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.333742618588, Press = 0.635254475362234 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 278.05562 -7998.9398 0 -7855.2097 285.93235 121059.02 33000 273.0825 -8002.6247 0 -7861.4653 -98.173027 121085.62 Loop time of 4.17166 on 1 procs for 1000 steps with 4000 atoms Performance: 20.711 ns/day, 1.159 hours/ns, 239.713 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.952 | 3.952 | 3.952 | 0.0 | 94.73 Neigh | 0.04523 | 0.04523 | 0.04523 | 0.0 | 1.08 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.52 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13744 | 0.13744 | 0.13744 | 0.0 | 3.29 Other | | 0.01515 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5746 ave 5746 max 5746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140985 ave 140985 max 140985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140985 Ave neighs/atom = 35.2463 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.328806750186, Press = 0.422598411482739 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 273.0825 -8002.6247 0 -7861.4653 -98.173027 121085.62 34000 271.87781 -8000.7191 0 -7860.1824 -165.77522 121133.92 Loop time of 3.55749 on 1 procs for 1000 steps with 4000 atoms Performance: 24.287 ns/day, 0.988 hours/ns, 281.097 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.354 | 3.354 | 3.354 | 0.0 | 94.28 Neigh | 0.021368 | 0.021368 | 0.021368 | 0.0 | 0.60 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 0.59 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14615 | 0.14615 | 0.14615 | 0.0 | 4.11 Other | | 0.01488 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140730 ave 140730 max 140730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140730 Ave neighs/atom = 35.1825 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.357524533969, Press = 0.278413973531082 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 271.87781 -8000.7191 0 -7860.1824 -165.77522 121133.92 35000 270.06789 -8000.6469 0 -7861.0457 -313.91197 121155.98 Loop time of 3.67768 on 1 procs for 1000 steps with 4000 atoms Performance: 23.493 ns/day, 1.022 hours/ns, 271.910 timesteps/s 91.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4459 | 3.4459 | 3.4459 | 0.0 | 93.70 Neigh | 0.031867 | 0.031867 | 0.031867 | 0.0 | 0.87 Comm | 0.022968 | 0.022968 | 0.022968 | 0.0 | 0.62 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 4.38 Other | | 0.01578 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737 ave 5737 max 5737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141029 ave 141029 max 141029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141029 Ave neighs/atom = 35.2572 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.380919461058, Press = -0.0496567605039099 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 270.06789 -8000.6469 0 -7861.0457 -313.91197 121155.98 36000 278.49491 -8003.6528 0 -7859.6956 34.283359 121048.02 Loop time of 3.36562 on 1 procs for 1000 steps with 4000 atoms Performance: 25.671 ns/day, 0.935 hours/ns, 297.122 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1759 | 3.1759 | 3.1759 | 0.0 | 94.36 Neigh | 0.025924 | 0.025924 | 0.025924 | 0.0 | 0.77 Comm | 0.023176 | 0.023176 | 0.023176 | 0.0 | 0.69 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12414 | 0.12414 | 0.12414 | 0.0 | 3.69 Other | | 0.01648 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5744 ave 5744 max 5744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141699 ave 141699 max 141699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141699 Ave neighs/atom = 35.4248 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.384850298388, Press = -0.349140471436531 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 278.49491 -8003.6528 0 -7859.6956 34.283359 121048.02 37000 272.67519 -8002.8112 0 -7861.8623 612.49206 120928.08 Loop time of 3.3079 on 1 procs for 1000 steps with 4000 atoms Performance: 26.119 ns/day, 0.919 hours/ns, 302.306 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.124 | 3.124 | 3.124 | 0.0 | 94.44 Neigh | 0.023442 | 0.023442 | 0.023442 | 0.0 | 0.71 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 0.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 3.67 Other | | 0.01621 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141466 ave 141466 max 141466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141466 Ave neighs/atom = 35.3665 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.364223526134, Press = 0.0723564499590778 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 272.67519 -8002.8112 0 -7861.8623 612.49206 120928.08 38000 273.87021 -7999.7146 0 -7858.1479 569.77812 120982.34 Loop time of 3.31602 on 1 procs for 1000 steps with 4000 atoms Performance: 26.055 ns/day, 0.921 hours/ns, 301.566 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1304 | 3.1304 | 3.1304 | 0.0 | 94.40 Neigh | 0.024553 | 0.024553 | 0.024553 | 0.0 | 0.74 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 0.69 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 3.67 Other | | 0.01643 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735 ave 5735 max 5735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141091 ave 141091 max 141091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141091 Ave neighs/atom = 35.2728 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.374683630452, Press = 0.256251731938299 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 273.87021 -7999.7146 0 -7858.1479 569.77812 120982.34 39000 274.06453 -8002.8563 0 -7861.1893 197.74251 121007.65 Loop time of 3.31595 on 1 procs for 1000 steps with 4000 atoms Performance: 26.056 ns/day, 0.921 hours/ns, 301.573 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1349 | 3.1349 | 3.1349 | 0.0 | 94.54 Neigh | 0.020652 | 0.020652 | 0.020652 | 0.0 | 0.62 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 0.69 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 3.66 Other | | 0.01631 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5750 ave 5750 max 5750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140843 ave 140843 max 140843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140843 Ave neighs/atom = 35.2107 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.407387576031, Press = 0.359269857336146 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 274.06453 -8002.8563 0 -7861.1893 197.74251 121007.65 40000 272.67874 -8002.6194 0 -7861.6687 102.63129 121037.71 Loop time of 3.33264 on 1 procs for 1000 steps with 4000 atoms Performance: 25.925 ns/day, 0.926 hours/ns, 300.063 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1466 | 3.1466 | 3.1466 | 0.0 | 94.42 Neigh | 0.02411 | 0.02411 | 0.02411 | 0.0 | 0.72 Comm | 0.022852 | 0.022852 | 0.022852 | 0.0 | 0.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12269 | 0.12269 | 0.12269 | 0.0 | 3.68 Other | | 0.0164 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715 ave 5715 max 5715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141023 ave 141023 max 141023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141023 Ave neighs/atom = 35.2557 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.410988446194, Press = 0.241482512197221 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 272.67874 -8002.6194 0 -7861.6687 102.63129 121037.71 41000 265.07425 -7998.9926 0 -7861.9727 164.93769 121052.69 Loop time of 3.29843 on 1 procs for 1000 steps with 4000 atoms Performance: 26.194 ns/day, 0.916 hours/ns, 303.175 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1125 | 3.1125 | 3.1125 | 0.0 | 94.36 Neigh | 0.025926 | 0.025926 | 0.025926 | 0.0 | 0.79 Comm | 0.022643 | 0.022643 | 0.022643 | 0.0 | 0.69 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 3.67 Other | | 0.01618 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141176 ave 141176 max 141176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141176 Ave neighs/atom = 35.294 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.39240647768, Press = 0.386471017151274 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 265.07425 -7998.9926 0 -7861.9727 164.93769 121052.69 42000 267.80859 -7999.8514 0 -7861.4181 139.89847 121044.88 Loop time of 3.37875 on 1 procs for 1000 steps with 4000 atoms Performance: 25.572 ns/day, 0.939 hours/ns, 295.968 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.191 | 3.191 | 3.191 | 0.0 | 94.44 Neigh | 0.023188 | 0.023188 | 0.023188 | 0.0 | 0.69 Comm | 0.023212 | 0.023212 | 0.023212 | 0.0 | 0.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12459 | 0.12459 | 0.12459 | 0.0 | 3.69 Other | | 0.01673 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141376 ave 141376 max 141376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141376 Ave neighs/atom = 35.344 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.391729629797, Press = 0.537372437932122 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 267.80859 -7999.8514 0 -7861.4181 139.89847 121044.88 43000 271.65612 -7999.5995 0 -7859.1774 -360.53277 121182.32 Loop time of 3.30853 on 1 procs for 1000 steps with 4000 atoms Performance: 26.114 ns/day, 0.919 hours/ns, 302.249 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1263 | 3.1263 | 3.1263 | 0.0 | 94.49 Neigh | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.66 Comm | 0.022665 | 0.022665 | 0.022665 | 0.0 | 0.69 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 3.67 Other | | 0.0164 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5745 ave 5745 max 5745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140947 ave 140947 max 140947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140947 Ave neighs/atom = 35.2368 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.382757851161, Press = 0.493660504903437 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 271.65612 -7999.5995 0 -7859.1774 -360.53277 121182.32 44000 274.24194 -8001.6444 0 -7859.8856 -755.91027 121218.42 Loop time of 3.34563 on 1 procs for 1000 steps with 4000 atoms Performance: 25.825 ns/day, 0.929 hours/ns, 298.897 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1531 | 3.1531 | 3.1531 | 0.0 | 94.25 Neigh | 0.030415 | 0.030415 | 0.030415 | 0.0 | 0.91 Comm | 0.023433 | 0.023433 | 0.023433 | 0.0 | 0.70 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12235 | 0.12235 | 0.12235 | 0.0 | 3.66 Other | | 0.01627 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5742 ave 5742 max 5742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140711 ave 140711 max 140711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140711 Ave neighs/atom = 35.1778 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.410548931153, Press = 0.258877670794514 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 274.24194 -8001.6444 0 -7859.8856 -755.91027 121218.42 45000 274.18523 -8002.8184 0 -7861.089 -749.9586 121189.1 Loop time of 3.29882 on 1 procs for 1000 steps with 4000 atoms Performance: 26.191 ns/day, 0.916 hours/ns, 303.139 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1149 | 3.1149 | 3.1149 | 0.0 | 94.42 Neigh | 0.025032 | 0.025032 | 0.025032 | 0.0 | 0.76 Comm | 0.022673 | 0.022673 | 0.022673 | 0.0 | 0.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12016 | 0.12016 | 0.12016 | 0.0 | 3.64 Other | | 0.01606 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5751 ave 5751 max 5751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141366 ave 141366 max 141366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141366 Ave neighs/atom = 35.3415 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.415692330335, Press = -0.184597900216278 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 274.18523 -8002.8184 0 -7861.089 -749.9586 121189.1 46000 274.11069 -8000.7896 0 -7859.0987 -173.50745 121133.97 Loop time of 3.25708 on 1 procs for 1000 steps with 4000 atoms Performance: 26.527 ns/day, 0.905 hours/ns, 307.023 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0736 | 3.0736 | 3.0736 | 0.0 | 94.37 Neigh | 0.026822 | 0.026822 | 0.026822 | 0.0 | 0.82 Comm | 0.02226 | 0.02226 | 0.02226 | 0.0 | 0.68 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.11849 | 0.11849 | 0.11849 | 0.0 | 3.64 Other | | 0.01592 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141302 ave 141302 max 141302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141302 Ave neighs/atom = 35.3255 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.393259130786, Press = 0.048234417917345 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 274.11069 -8000.7896 0 -7859.0987 -173.50745 121133.97 47000 272.31197 -8000.1812 0 -7859.42 11.255917 121084.73 Loop time of 3.3177 on 1 procs for 1000 steps with 4000 atoms Performance: 26.042 ns/day, 0.922 hours/ns, 301.413 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1328 | 3.1328 | 3.1328 | 0.0 | 94.43 Neigh | 0.024282 | 0.024282 | 0.024282 | 0.0 | 0.73 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 0.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 3.66 Other | | 0.01641 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5727 ave 5727 max 5727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140786 ave 140786 max 140786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140786 Ave neighs/atom = 35.1965 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.404849609196, Press = 0.0765444187791671 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 272.31197 -8000.1812 0 -7859.42 11.255917 121084.73 48000 271.7735 -8003.4409 0 -7862.9581 140.68232 121037.01 Loop time of 3.30314 on 1 procs for 1000 steps with 4000 atoms Performance: 26.157 ns/day, 0.918 hours/ns, 302.742 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1205 | 3.1205 | 3.1205 | 0.0 | 94.47 Neigh | 0.022693 | 0.022693 | 0.022693 | 0.0 | 0.69 Comm | 0.023029 | 0.023029 | 0.023029 | 0.0 | 0.70 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12059 | 0.12059 | 0.12059 | 0.0 | 3.65 Other | | 0.01635 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5741 ave 5741 max 5741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141083 ave 141083 max 141083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141083 Ave neighs/atom = 35.2707 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.377901891043, Press = 0.0118175639406882 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 271.7735 -8003.4409 0 -7862.9581 140.68232 121037.01 49000 273.60509 -8002.4839 0 -7861.0543 401.34708 120980.92 Loop time of 3.35904 on 1 procs for 1000 steps with 4000 atoms Performance: 25.722 ns/day, 0.933 hours/ns, 297.704 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1712 | 3.1712 | 3.1712 | 0.0 | 94.41 Neigh | 0.023964 | 0.023964 | 0.023964 | 0.0 | 0.71 Comm | 0.023241 | 0.023241 | 0.023241 | 0.0 | 0.69 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.12387 | 0.12387 | 0.12387 | 0.0 | 3.69 Other | | 0.01673 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140958 ave 140958 max 140958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140958 Ave neighs/atom = 35.2395 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.359934529546, Press = 0.270158111781778 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 273.60509 -8002.4839 0 -7861.0543 401.34708 120980.92 50000 269.08431 -8003.8667 0 -7864.7739 758.79292 120856.19 Loop time of 3.33741 on 1 procs for 1000 steps with 4000 atoms Performance: 25.888 ns/day, 0.927 hours/ns, 299.634 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1514 | 3.1514 | 3.1514 | 0.0 | 94.43 Neigh | 0.024139 | 0.024139 | 0.024139 | 0.0 | 0.72 Comm | 0.022992 | 0.022992 | 0.022992 | 0.0 | 0.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 3.66 Other | | 0.01651 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722 ave 5722 max 5722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141365 ave 141365 max 141365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141365 Ave neighs/atom = 35.3413 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.339299875424, Press = 0.436083589072538 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 269.08431 -8003.8667 0 -7864.7739 758.79292 120856.19 51000 273.90461 -8003.4112 0 -7861.8268 744.52655 120896.11 Loop time of 3.32641 on 1 procs for 1000 steps with 4000 atoms Performance: 25.974 ns/day, 0.924 hours/ns, 300.625 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1334 | 3.1334 | 3.1334 | 0.0 | 94.20 Neigh | 0.031336 | 0.031336 | 0.031336 | 0.0 | 0.94 Comm | 0.023064 | 0.023064 | 0.023064 | 0.0 | 0.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 3.67 Other | | 0.01656 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5740 ave 5740 max 5740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141206 ave 141206 max 141206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141206 Ave neighs/atom = 35.3015 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.350955405941, Press = 0.486342118261033 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 273.90461 -8003.4112 0 -7861.8268 744.52655 120896.11 52000 271.89125 -8000.4845 0 -7859.9408 434.48243 121023.53 Loop time of 3.30761 on 1 procs for 1000 steps with 4000 atoms Performance: 26.122 ns/day, 0.919 hours/ns, 302.333 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1226 | 3.1226 | 3.1226 | 0.0 | 94.41 Neigh | 0.024361 | 0.024361 | 0.024361 | 0.0 | 0.74 Comm | 0.022995 | 0.022995 | 0.022995 | 0.0 | 0.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 3.67 Other | | 0.01626 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713 ave 5713 max 5713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141120 ave 141120 max 141120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141120 Ave neighs/atom = 35.28 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.363540406139, Press = 0.55056837857417 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 271.89125 -8000.4845 0 -7859.9408 434.48243 121023.53 53000 272.68906 -8001.4822 0 -7860.5262 -4.8728105 121083.08 Loop time of 3.35104 on 1 procs for 1000 steps with 4000 atoms Performance: 25.783 ns/day, 0.931 hours/ns, 298.415 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1617 | 3.1617 | 3.1617 | 0.0 | 94.35 Neigh | 0.02656 | 0.02656 | 0.02656 | 0.0 | 0.79 Comm | 0.023223 | 0.023223 | 0.023223 | 0.0 | 0.69 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 3.68 Other | | 0.0161 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140948 ave 140948 max 140948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140948 Ave neighs/atom = 35.237 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.345758562085, Press = 0.312378118247322 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 272.68906 -8001.4822 0 -7860.5262 -4.8728105 121083.08 54000 272.43825 -8000.6295 0 -7859.8031 -100.03087 121094.07 Loop time of 3.31085 on 1 procs for 1000 steps with 4000 atoms Performance: 26.096 ns/day, 0.920 hours/ns, 302.037 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1273 | 3.1273 | 3.1273 | 0.0 | 94.45 Neigh | 0.022665 | 0.022665 | 0.022665 | 0.0 | 0.68 Comm | 0.022831 | 0.022831 | 0.022831 | 0.0 | 0.69 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 3.67 Other | | 0.0166 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5718 ave 5718 max 5718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141210 ave 141210 max 141210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141210 Ave neighs/atom = 35.3025 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.348625510152, Press = 0.396890331207844 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 272.43825 -8000.6295 0 -7859.8031 -100.03087 121094.07 55000 267.98092 -8003.0705 0 -7864.5482 -158.72997 121100.17 Loop time of 3.35501 on 1 procs for 1000 steps with 4000 atoms Performance: 25.753 ns/day, 0.932 hours/ns, 298.062 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.17 | 3.17 | 3.17 | 0.0 | 94.49 Neigh | 0.022672 | 0.022672 | 0.022672 | 0.0 | 0.68 Comm | 0.023052 | 0.023052 | 0.023052 | 0.0 | 0.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 3.66 Other | | 0.01643 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141054 ave 141054 max 141054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141054 Ave neighs/atom = 35.2635 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.33174046344, Press = 0.381193247563141 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 267.98092 -8003.0705 0 -7864.5482 -158.72997 121100.17 56000 271.76657 -8002.243 0 -7861.7638 -185.7244 121099.82 Loop time of 3.33862 on 1 procs for 1000 steps with 4000 atoms Performance: 25.879 ns/day, 0.927 hours/ns, 299.525 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1491 | 3.1491 | 3.1491 | 0.0 | 94.32 Neigh | 0.026538 | 0.026538 | 0.026538 | 0.0 | 0.79 Comm | 0.023032 | 0.023032 | 0.023032 | 0.0 | 0.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12338 | 0.12338 | 0.12338 | 0.0 | 3.70 Other | | 0.01657 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140983 ave 140983 max 140983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140983 Ave neighs/atom = 35.2458 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.331265966825, Press = 0.268462529666941 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 271.76657 -8002.243 0 -7861.7638 -185.7244 121099.82 57000 269.27102 -8002.7745 0 -7863.5853 -71.791492 121056.09 Loop time of 3.30373 on 1 procs for 1000 steps with 4000 atoms Performance: 26.152 ns/day, 0.918 hours/ns, 302.688 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1236 | 3.1236 | 3.1236 | 0.0 | 94.55 Neigh | 0.021152 | 0.021152 | 0.021152 | 0.0 | 0.64 Comm | 0.022503 | 0.022503 | 0.022503 | 0.0 | 0.68 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1204 | 0.1204 | 0.1204 | 0.0 | 3.64 Other | | 0.01608 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702 ave 5702 max 5702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141096 ave 141096 max 141096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141096 Ave neighs/atom = 35.274 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.319460343854, Press = 0.345825004438156 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 269.27102 -8002.7745 0 -7863.5853 -71.791492 121056.09 58000 273.79065 -7999.2731 0 -7857.7476 -481.14447 121194.87 Loop time of 3.36728 on 1 procs for 1000 steps with 4000 atoms Performance: 25.659 ns/day, 0.935 hours/ns, 296.976 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1801 | 3.1801 | 3.1801 | 0.0 | 94.44 Neigh | 0.023914 | 0.023914 | 0.023914 | 0.0 | 0.71 Comm | 0.023185 | 0.023185 | 0.023185 | 0.0 | 0.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12381 | 0.12381 | 0.12381 | 0.0 | 3.68 Other | | 0.01624 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141047 ave 141047 max 141047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141047 Ave neighs/atom = 35.2617 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.274757995591, Press = 0.376707501222814 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 273.79065 -7999.2731 0 -7857.7476 -481.14447 121194.87 59000 275.14463 -7999.1617 0 -7856.9364 -970.28049 121306.67 Loop time of 3.33403 on 1 procs for 1000 steps with 4000 atoms Performance: 25.915 ns/day, 0.926 hours/ns, 299.937 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1491 | 3.1491 | 3.1491 | 0.0 | 94.45 Neigh | 0.022696 | 0.022696 | 0.022696 | 0.0 | 0.68 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 0.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 3.68 Other | | 0.01651 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140702 ave 140702 max 140702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140702 Ave neighs/atom = 35.1755 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.25715690293, Press = 0.353729184470093 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 275.14463 -7999.1617 0 -7856.9364 -970.28049 121306.67 60000 269.953 -7997.1297 0 -7857.588 -689.53565 121263.62 Loop time of 3.35086 on 1 procs for 1000 steps with 4000 atoms Performance: 25.784 ns/day, 0.931 hours/ns, 298.431 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1639 | 3.1639 | 3.1639 | 0.0 | 94.42 Neigh | 0.023629 | 0.023629 | 0.023629 | 0.0 | 0.71 Comm | 0.023036 | 0.023036 | 0.023036 | 0.0 | 0.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1236 | 0.1236 | 0.1236 | 0.0 | 3.69 Other | | 0.01671 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731 ave 5731 max 5731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140751 ave 140751 max 140751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140751 Ave neighs/atom = 35.1878 Neighbor list builds = 3 Dangerous builds = 0 121077.04367722 ALL DONE Total wall time: 0:03:54