LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.74234 3.74234 3.74234 Created orthogonal box = (0 0 0) to (37.4234 37.4234 37.4234) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14.1162 ghost atom cutoff = 14.1162 binsize = 7.0581, bins = 6 6 6 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) = 5.833 | 5.833 | 5.833 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -63734.072 0 -63658.325 1543.7057 52411.847 1000 528.55662 -64834.233 0 -64697.659 4607.9974 52041.452 Loop time of 14.4459 on 1 procs for 1000 steps with 2000 atoms Performance: 5.981 ns/day, 4.013 hours/ns, 69.224 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.975 | 13.975 | 13.975 | 0.0 | 96.74 Neigh | 0.15642 | 0.15642 | 0.15642 | 0.0 | 1.08 Comm | 0.077629 | 0.077629 | 0.077629 | 0.0 | 0.54 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.20682 | 0.20682 | 0.20682 | 0.0 | 1.43 Other | | 0.0297 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8802 ave 8802 max 8802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 626097 ave 626097 max 626097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626097 Ave neighs/atom = 313.048 Neighbor list builds = 3 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) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 528.55662 -64834.233 0 -64697.659 4607.9974 52041.452 2000 313.81073 -64985.137 0 -64904.052 3758.3593 51959.822 Loop time of 15.7308 on 1 procs for 1000 steps with 2000 atoms Performance: 5.492 ns/day, 4.370 hours/ns, 63.570 timesteps/s 45.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.567 | 15.567 | 15.567 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04352 | 0.04352 | 0.04352 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10799 | 0.10799 | 0.10799 | 0.0 | 0.69 Other | | 0.01191 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8811 ave 8811 max 8811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 627761 ave 627761 max 627761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627761 Ave neighs/atom = 313.88 Neighbor list builds = 0 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) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 313.81073 -64985.137 0 -64904.052 3758.3593 51959.822 3000 300.30814 -64974.276 0 -64896.679 -3728.0922 51982.91 Loop time of 15.6631 on 1 procs for 1000 steps with 2000 atoms Performance: 5.516 ns/day, 4.351 hours/ns, 63.844 timesteps/s 45.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.514 | 15.514 | 15.514 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031628 | 0.031628 | 0.031628 | 0.0 | 0.20 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.084318 | 0.084318 | 0.084318 | 0.0 | 0.54 Other | | 0.03271 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629158 ave 629158 max 629158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629158 Ave neighs/atom = 314.579 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) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 300.30814 -64974.276 0 -64896.679 -3728.0922 51982.91 4000 349.65902 -65022.944 0 -64932.595 -2374.1725 51961.162 Loop time of 15.8424 on 1 procs for 1000 steps with 2000 atoms Performance: 5.454 ns/day, 4.401 hours/ns, 63.122 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.638 | 15.638 | 15.638 | 0.0 | 98.71 Neigh | 0.032493 | 0.032493 | 0.032493 | 0.0 | 0.21 Comm | 0.047612 | 0.047612 | 0.047612 | 0.0 | 0.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.087488 | 0.087488 | 0.087488 | 0.0 | 0.55 Other | | 0.03647 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628728 ave 628728 max 628728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628728 Ave neighs/atom = 314.364 Neighbor list builds = 1 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) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 349.65902 -65022.944 0 -64932.595 -2374.1725 51961.162 5000 279.64021 -65051.457 0 -64979.201 7540.7241 51915.085 Loop time of 14.0691 on 1 procs for 1000 steps with 2000 atoms Performance: 6.141 ns/day, 3.908 hours/ns, 71.078 timesteps/s 47.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.825 | 13.825 | 13.825 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099025 | 0.099025 | 0.099025 | 0.0 | 0.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13268 | 0.13268 | 0.13268 | 0.0 | 0.94 Other | | 0.01195 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8840 ave 8840 max 8840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628717 ave 628717 max 628717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628717 Ave neighs/atom = 314.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 263.225018411784, Press = -630.580390292104 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 279.64021 -65051.457 0 -64979.201 7540.7241 51915.085 6000 304.5093 -65046.897 0 -64968.214 1228.7235 51933.806 Loop time of 16.213 on 1 procs for 1000 steps with 2000 atoms Performance: 5.329 ns/day, 4.504 hours/ns, 61.679 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.017 | 16.017 | 16.017 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.065117 | 0.065117 | 0.065117 | 0.0 | 0.40 Other | | 0.01246 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8838 ave 8838 max 8838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629576 ave 629576 max 629576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629576 Ave neighs/atom = 314.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857423280253, Press = -15.4357314572337 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 304.5093 -65046.897 0 -64968.214 1228.7235 51933.806 7000 293.21886 -65048.222 0 -64972.457 -5398.9032 51956.683 Loop time of 16.6812 on 1 procs for 1000 steps with 2000 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 59.948 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.453 | 16.453 | 16.453 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062519 | 0.062519 | 0.062519 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15323 | 0.15323 | 0.15323 | 0.0 | 0.92 Other | | 0.01251 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629093 ave 629093 max 629093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629093 Ave neighs/atom = 314.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693134844597, Press = -39.3479296320118 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 293.21886 -65048.222 0 -64972.457 -5398.9032 51956.683 8000 277.85444 -65045.287 0 -64973.492 6424.5631 51920.827 Loop time of 16.6758 on 1 procs for 1000 steps with 2000 atoms Performance: 5.181 ns/day, 4.632 hours/ns, 59.967 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.392 | 16.392 | 16.392 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11512 | 0.11512 | 0.11512 | 0.0 | 0.69 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.15572 | 0.15572 | 0.15572 | 0.0 | 0.93 Other | | 0.01272 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8839 ave 8839 max 8839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628673 ave 628673 max 628673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628673 Ave neighs/atom = 314.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.00084948779, Press = -12.1849786641385 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 277.85444 -65045.287 0 -64973.492 6424.5631 51920.827 9000 309.54254 -65048.459 0 -64968.476 -1287.6457 51941.897 Loop time of 13.6776 on 1 procs for 1000 steps with 2000 atoms Performance: 6.317 ns/day, 3.799 hours/ns, 73.112 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.464 | 13.464 | 13.464 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047635 | 0.047635 | 0.047635 | 0.0 | 0.35 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.14592 | 0.14592 | 0.14592 | 0.0 | 1.07 Other | | 0.02003 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8814 ave 8814 max 8814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628702 ave 628702 max 628702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628702 Ave neighs/atom = 314.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.28327630361, Press = -8.99402498628294 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 309.54254 -65048.459 0 -64968.476 -1287.6457 51941.897 10000 280.2652 -65046.405 0 -64973.987 -1874.4417 51947.64 Loop time of 13.4506 on 1 procs for 1000 steps with 2000 atoms Performance: 6.424 ns/day, 3.736 hours/ns, 74.346 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.164 | 13.164 | 13.164 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.91 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 1.13 Other | | 0.01214 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8823 ave 8823 max 8823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629600 ave 629600 max 629600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629600 Ave neighs/atom = 314.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953747643993, Press = -13.3102326752278 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 280.2652 -65046.405 0 -64973.987 -1874.4417 51947.64 11000 289.33951 -65044.806 0 -64970.043 5315.2979 51925.688 Loop time of 13.2315 on 1 procs for 1000 steps with 2000 atoms Performance: 6.530 ns/day, 3.675 hours/ns, 75.577 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.066 | 13.066 | 13.066 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029424 | 0.029424 | 0.029424 | 0.0 | 0.22 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10321 | 0.10321 | 0.10321 | 0.0 | 0.78 Other | | 0.03263 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 627713 ave 627713 max 627713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627713 Ave neighs/atom = 313.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.057503535184, Press = -10.9473166747349 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 289.33951 -65044.806 0 -64970.043 5315.2979 51925.688 12000 282.9764 -65045.491 0 -64972.373 -606.92096 51944.738 Loop time of 14.8711 on 1 procs for 1000 steps with 2000 atoms Performance: 5.810 ns/day, 4.131 hours/ns, 67.244 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.657 | 14.657 | 14.657 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054305 | 0.054305 | 0.054305 | 0.0 | 0.37 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.14772 | 0.14772 | 0.14772 | 0.0 | 0.99 Other | | 0.01247 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629395 ave 629395 max 629395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629395 Ave neighs/atom = 314.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.080835480159, Press = -6.74504239007156 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 282.9764 -65045.491 0 -64972.373 -606.92096 51944.738 13000 283.32976 -65044.758 0 -64971.548 -709.76118 51942.334 Loop time of 14.7984 on 1 procs for 1000 steps with 2000 atoms Performance: 5.838 ns/day, 4.111 hours/ns, 67.575 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.562 | 14.562 | 14.562 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053167 | 0.053167 | 0.053167 | 0.0 | 0.36 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.1706 | 0.1706 | 0.1706 | 0.0 | 1.15 Other | | 0.01245 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8822 ave 8822 max 8822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628722 ave 628722 max 628722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628722 Ave neighs/atom = 314.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.10633965827, Press = -6.13683151873549 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 283.32976 -65044.758 0 -64971.548 -709.76118 51942.334 14000 297.04036 -65047.94 0 -64971.187 2737.3801 51932.021 Loop time of 16.2161 on 1 procs for 1000 steps with 2000 atoms Performance: 5.328 ns/day, 4.504 hours/ns, 61.667 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.956 | 15.956 | 15.956 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094086 | 0.094086 | 0.094086 | 0.0 | 0.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14278 | 0.14278 | 0.14278 | 0.0 | 0.88 Other | | 0.02304 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8850 ave 8850 max 8850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628724 ave 628724 max 628724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628724 Ave neighs/atom = 314.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.108969647625, Press = -6.81690288733917 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 297.04036 -65047.94 0 -64971.187 2737.3801 51932.021 15000 298.05217 -65048.915 0 -64971.901 4807.8662 51925.007 Loop time of 15.5687 on 1 procs for 1000 steps with 2000 atoms Performance: 5.550 ns/day, 4.325 hours/ns, 64.231 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.32 | 15.32 | 15.32 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099015 | 0.099015 | 0.099015 | 0.0 | 0.64 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13703 | 0.13703 | 0.13703 | 0.0 | 0.88 Other | | 0.01236 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8840 ave 8840 max 8840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629552 ave 629552 max 629552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629552 Ave neighs/atom = 314.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.159121679074, Press = -2.19381429908827 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 298.05217 -65048.915 0 -64971.901 4807.8662 51925.007 16000 296.09176 -65046.651 0 -64970.144 -241.06098 51943.779 Loop time of 15.9335 on 1 procs for 1000 steps with 2000 atoms Performance: 5.423 ns/day, 4.426 hours/ns, 62.761 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.682 | 15.682 | 15.682 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044842 | 0.044842 | 0.044842 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17368 | 0.17368 | 0.17368 | 0.0 | 1.09 Other | | 0.03301 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8804 ave 8804 max 8804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629622 ave 629622 max 629622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629622 Ave neighs/atom = 314.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.096198825057, Press = -0.778625700732284 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 296.09176 -65046.651 0 -64970.144 -241.06098 51943.779 17000 294.05259 -65048.427 0 -64972.446 -5386.5401 51957.651 Loop time of 14.2398 on 1 procs for 1000 steps with 2000 atoms Performance: 6.067 ns/day, 3.956 hours/ns, 70.226 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.962 | 13.962 | 13.962 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078167 | 0.078167 | 0.078167 | 0.0 | 0.55 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.18793 | 0.18793 | 0.18793 | 0.0 | 1.32 Other | | 0.01194 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629058 ave 629058 max 629058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629058 Ave neighs/atom = 314.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.128010437699, Press = -5.95368323656474 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 294.05259 -65048.427 0 -64972.446 -5386.5401 51957.651 18000 297.69431 -65046.887 0 -64969.966 3482.5432 51932.173 Loop time of 13.4098 on 1 procs for 1000 steps with 2000 atoms Performance: 6.443 ns/day, 3.725 hours/ns, 74.572 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.248 | 13.248 | 13.248 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062049 | 0.062049 | 0.062049 | 0.0 | 0.46 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.072045 | 0.072045 | 0.072045 | 0.0 | 0.54 Other | | 0.02752 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815 ave 8815 max 8815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628788 ave 628788 max 628788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628788 Ave neighs/atom = 314.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122630234415, Press = -3.14912417829221 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 297.69431 -65046.887 0 -64969.966 3482.5432 51932.173 19000 279.66208 -65045.507 0 -64973.245 3417.9181 51930.189 Loop time of 13.3885 on 1 procs for 1000 steps with 2000 atoms Performance: 6.453 ns/day, 3.719 hours/ns, 74.691 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.23 | 13.23 | 13.23 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042474 | 0.042474 | 0.042474 | 0.0 | 0.32 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10375 | 0.10375 | 0.10375 | 0.0 | 0.77 Other | | 0.01195 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628931 ave 628931 max 628931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628931 Ave neighs/atom = 314.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119990050171, Press = -0.624594188040476 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 279.66208 -65045.507 0 -64973.245 3417.9181 51930.189 20000 281.71666 -65044.022 0 -64971.229 -2302.5435 51948.567 Loop time of 11.7274 on 1 procs for 1000 steps with 2000 atoms Performance: 7.367 ns/day, 3.258 hours/ns, 85.270 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.538 | 11.538 | 11.538 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070592 | 0.070592 | 0.070592 | 0.0 | 0.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10668 | 0.10668 | 0.10668 | 0.0 | 0.91 Other | | 0.01202 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628889 ave 628889 max 628889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628889 Ave neighs/atom = 314.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.143173094561, Press = -3.03212282356572 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 281.71666 -65044.022 0 -64971.229 -2302.5435 51948.567 21000 299.85741 -65048.662 0 -64971.182 7479.5506 51916.243 Loop time of 9.89901 on 1 procs for 1000 steps with 2000 atoms Performance: 8.728 ns/day, 2.750 hours/ns, 101.020 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7552 | 9.7552 | 9.7552 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042241 | 0.042241 | 0.042241 | 0.0 | 0.43 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.089552 | 0.089552 | 0.089552 | 0.0 | 0.90 Other | | 0.01198 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629037 ave 629037 max 629037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629037 Ave neighs/atom = 314.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.121025424265, Press = -1.09124631513229 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 299.85741 -65048.662 0 -64971.182 7479.5506 51916.243 22000 296.56241 -65048.691 0 -64972.062 -1138.4737 51944.305 Loop time of 12.0119 on 1 procs for 1000 steps with 2000 atoms Performance: 7.193 ns/day, 3.337 hours/ns, 83.251 timesteps/s 56.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.756 | 11.756 | 11.756 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030275 | 0.030275 | 0.030275 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18988 | 0.18988 | 0.18988 | 0.0 | 1.58 Other | | 0.03591 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 77 ave 629377 max 629377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629377 Ave neighs/atom = 314.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.658615600683, Press = 4.05278860591214 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 270.83179 -65052.602 0 -64982.621 4185.4395 51924.411 23000 270.70796 -65051.671 0 -64981.722 -5662.9778 51955.95 Loop time of 10.683 on 1 procs for 1000 steps with 2000 atoms Performance: 8.088 ns/day, 2.967 hours/ns, 93.607 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031953 | 0.031953 | 0.031953 | 0.0 | 0.30 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.06446 | 0.06446 | 0.06446 | 0.0 | 0.60 Other | | 0.02741 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628944 ave 628944 max 628944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628944 Ave neighs/atom = 314.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.603457697057, Press = 0.994731283842514 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 270.70796 -65051.671 0 -64981.722 -5662.9778 51955.95 24000 270.86602 -65051.565 0 -64981.576 -3615.7691 51950.417 Loop time of 11.5876 on 1 procs for 1000 steps with 2000 atoms Performance: 7.456 ns/day, 3.219 hours/ns, 86.299 timesteps/s 58.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.406 | 11.406 | 11.406 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08136 | 0.08136 | 0.08136 | 0.0 | 0.70 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.072047 | 0.072047 | 0.072047 | 0.0 | 0.62 Other | | 0.0278 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628908 ave 628908 max 628908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628908 Ave neighs/atom = 314.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.593597899213, Press = 0.192916433003046 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 270.86602 -65051.565 0 -64981.576 -3615.7691 51950.417 25000 283.08977 -65054.604 0 -64981.456 3080.298 51926.195 Loop time of 12.719 on 1 procs for 1000 steps with 2000 atoms Performance: 6.793 ns/day, 3.533 hours/ns, 78.623 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.578 | 12.578 | 12.578 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03821 | 0.03821 | 0.03821 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.086406 | 0.086406 | 0.086406 | 0.0 | 0.68 Other | | 0.01636 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629142 ave 629142 max 629142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629142 Ave neighs/atom = 314.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.55182276029, Press = 1.01546476261203 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 283.08977 -65054.604 0 -64981.456 3080.298 51926.195 26000 274.17532 -65054.372 0 -64983.528 5804.5393 51916.806 Loop time of 11.4003 on 1 procs for 1000 steps with 2000 atoms Performance: 7.579 ns/day, 3.167 hours/ns, 87.717 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.218 | 11.218 | 11.218 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037439 | 0.037439 | 0.037439 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13253 | 0.13253 | 0.13253 | 0.0 | 1.16 Other | | 0.01211 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628922 ave 628922 max 628922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628922 Ave neighs/atom = 314.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559392750671, Press = 2.47440040432763 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 274.17532 -65054.372 0 -64983.528 5804.5393 51916.806 27000 278.70711 -65053.557 0 -64981.541 -2353.641 51945.096 Loop time of 13.1957 on 1 procs for 1000 steps with 2000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.782 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.032 | 13.032 | 13.032 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046814 | 0.046814 | 0.046814 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10455 | 0.10455 | 0.10455 | 0.0 | 0.79 Other | | 0.01215 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8822 ave 8822 max 8822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628900 ave 628900 max 628900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628900 Ave neighs/atom = 314.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439258306755, Press = 1.55761919581088 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 278.70711 -65053.557 0 -64981.541 -2353.641 51945.096 28000 267.21137 -65053.279 0 -64984.234 -2160.3375 51945.241 Loop time of 12.1148 on 1 procs for 1000 steps with 2000 atoms Performance: 7.132 ns/day, 3.365 hours/ns, 82.544 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.969 | 11.969 | 11.969 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046151 | 0.046151 | 0.046151 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.087348 | 0.087348 | 0.087348 | 0.0 | 0.72 Other | | 0.01232 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628800 ave 628800 max 628800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628800 Ave neighs/atom = 314.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361197911918, Press = 0.74544053824661 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 267.21137 -65053.279 0 -64984.234 -2160.3375 51945.241 29000 274.37481 -65052.578 0 -64981.682 547.03152 51937.04 Loop time of 9.8096 on 1 procs for 1000 steps with 2000 atoms Performance: 8.808 ns/day, 2.725 hours/ns, 101.941 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6598 | 9.6598 | 9.6598 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031114 | 0.031114 | 0.031114 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10678 | 0.10678 | 0.10678 | 0.0 | 1.09 Other | | 0.01193 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8824 ave 8824 max 8824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628493 ave 628493 max 628493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628493 Ave neighs/atom = 314.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22248112501, Press = 1.40267886652031 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 274.37481 -65052.578 0 -64981.682 547.03152 51937.04 30000 277.21602 -65054.476 0 -64982.846 3209.8294 51926.491 Loop time of 10.8096 on 1 procs for 1000 steps with 2000 atoms Performance: 7.993 ns/day, 3.003 hours/ns, 92.510 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.659 | 10.659 | 10.659 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046568 | 0.046568 | 0.046568 | 0.0 | 0.43 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.076408 | 0.076408 | 0.076408 | 0.0 | 0.71 Other | | 0.02807 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8838 ave 8838 max 8838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629140 ave 629140 max 629140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629140 Ave neighs/atom = 314.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191276494786, Press = 1.85676932223957 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 277.21602 -65054.47 Volume 30000 283.2137 -65048.077 0 -64974.897 -4826.308 51953.682 31000 285.6572 -65043.434 0 -64969.622 2809.8257 51934.941 Loop time of 12.1725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.098 ns/day, 3.381 hours/ns, 82.153 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.985 | 11.985 | 11.985 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096814 | 0.096814 | 0.096814 | 0.0 | 0.80 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.078357 | 0.078357 | 0.078357 | 0.0 | 0.64 Other | | 0.01228 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628539 ave 628539 max 628539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628539 Ave neighs/atom = 314.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.028727677685, Press = -2.33692546027993 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 285.6572 -65043.434 0 -64969.622 2809.8257 51934.941 32000 272.62228 -65043.155 0 -64972.712 -742.88965 51945.032 Loop time of 11.1191 on 1 procs for 1000 steps with 2000 atoms Performance: 7.770 ns/day, 3.089 hours/ns, 89.935 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03142 | 0.03142 | 0.03142 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10619 | 0.10619 | 0.10619 | 0.0 | 0.96 Other | | 0.01258 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8822 ave 8822 max 8822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629366 ave 629366 max 629366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629366 Ave neighs/atom = 314.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.112159920149, Press = -0.908730225326155 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 272.62228 -65043.155 0 -64972.712 -742.88965 51945.032 33000 290.55457 -65043.501 0 -64968.425 -4749.9553 51959.422 Loop time of 10.5441 on 1 procs for 1000 steps with 2000 atoms Performance: 8.194 ns/day, 2.929 hours/ns, 94.840 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.378 | 10.378 | 10.378 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041741 | 0.041741 | 0.041741 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11206 | 0.11206 | 0.11206 | 0.0 | 1.06 Other | | 0.01219 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628548 ave 628548 max 628548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628548 Ave neighs/atom = 314.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.190523069369, Press = -2.04858321725089 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 290.55457 -65043.501 0 -64968.425 -4749.9553 51959.422 34000 294.04856 -65047.873 0 -64971.893 1085.8281 51936.676 Loop time of 10.199 on 1 procs for 1000 steps with 2000 atoms Performance: 8.471 ns/day, 2.833 hours/ns, 98.049 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9589 | 9.9589 | 9.9589 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088086 | 0.088086 | 0.088086 | 0.0 | 0.86 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.13968 | 0.13968 | 0.13968 | 0.0 | 1.37 Other | | 0.0123 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628970 ave 628970 max 628970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628970 Ave neighs/atom = 314.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.158741219366, Press = -2.33392147426056 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 294.04856 -65047.873 0 -64971.893 1085.8281 51936.676 35000 302.32865 -65049.886 0 -64971.767 4509.6863 51926.273 Loop time of 10.6346 on 1 procs for 1000 steps with 2000 atoms Performance: 8.124 ns/day, 2.954 hours/ns, 94.033 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030188 | 0.030188 | 0.030188 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.061418 | 0.061418 | 0.061418 | 0.0 | 0.58 Other | | 0.01227 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628734 ave 628734 max 628734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628734 Ave neighs/atom = 314.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114921274936, Press = -1.77632432587358 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 302.32865 -65049.886 0 -64971.767 4509.6863 51926.273 36000 292.58629 -65049.599 0 -64973.997 -14.962782 51940.563 Loop time of 9.6827 on 1 procs for 1000 steps with 2000 atoms Performance: 8.923 ns/day, 2.690 hours/ns, 103.277 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5586 | 9.5586 | 9.5586 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031439 | 0.031439 | 0.031439 | 0.0 | 0.32 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.080042 | 0.080042 | 0.080042 | 0.0 | 0.83 Other | | 0.01258 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629251 ave 629251 max 629251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629251 Ave neighs/atom = 314.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020821394575, Press = -0.976679844699501 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 292.58629 -65049.599 0 -64973.997 -14.962782 51940.563 37000 282.31589 -65044.374 0 -64971.426 -2525.0853 51950.404 Loop time of 11.063 on 1 procs for 1000 steps with 2000 atoms Performance: 7.810 ns/day, 3.073 hours/ns, 90.391 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046022 | 0.046022 | 0.046022 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.08931 | 0.08931 | 0.08931 | 0.0 | 0.81 Other | | 0.01219 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8824 ave 8824 max 8824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628695 ave 628695 max 628695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628695 Ave neighs/atom = 314.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.00207462556, Press = -1.83033458807709 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 282.31589 -65044.374 0 -64971.426 -2525.0853 51950.404 38000 300.79915 -65048.322 0 -64970.598 -3660.5055 51952.903 Loop time of 9.66377 on 1 procs for 1000 steps with 2000 atoms Performance: 8.941 ns/day, 2.684 hours/ns, 103.479 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.524 | 9.524 | 9.524 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063374 | 0.063374 | 0.063374 | 0.0 | 0.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.063637 | 0.063637 | 0.063637 | 0.0 | 0.66 Other | | 0.01272 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628754 ave 628754 max 628754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628754 Ave neighs/atom = 314.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932560374983, Press = -2.21012178264814 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 300.79915 -65048.322 0 -64970.598 -3660.5055 51952.903 39000 294.83951 -65044.333 0 -64968.149 2106.5584 51935.788 Loop time of 9.83027 on 1 procs for 1000 steps with 2000 atoms Performance: 8.789 ns/day, 2.731 hours/ns, 101.727 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6907 | 9.6907 | 9.6907 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031447 | 0.031447 | 0.031447 | 0.0 | 0.32 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.09566 | 0.09566 | 0.09566 | 0.0 | 0.97 Other | | 0.01248 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628579 ave 628579 max 628579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628579 Ave neighs/atom = 314.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969149182658, Press = -2.04522951916563 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 294.83951 -65044.333 0 -64968.149 2106.5584 51935.788 40000 287.95462 -65047.088 0 -64972.683 -226.26775 51941.651 Loop time of 9.51819 on 1 procs for 1000 steps with 2000 atoms Performance: 9.077 ns/day, 2.644 hours/ns, 105.062 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3461 | 9.3461 | 9.3461 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057931 | 0.057931 | 0.057931 | 0.0 | 0.61 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.085927 | 0.085927 | 0.085927 | 0.0 | 0.90 Other | | 0.02818 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8808 ave 8808 max 8808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629225 ave 629225 max 629225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629225 Ave neighs/atom = 314.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.013456453898, Press = -1.40695410249762 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 287.95462 -65047.088 0 -64972.683 -226.26775 51941.651 41000 292.25369 -65048.135 0 -64972.619 2789.8796 51931.262 Loop time of 10.0081 on 1 procs for 1000 steps with 2000 atoms Performance: 8.633 ns/day, 2.780 hours/ns, 99.919 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8789 | 9.8789 | 9.8789 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057366 | 0.057366 | 0.057366 | 0.0 | 0.57 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059626 | 0.059626 | 0.059626 | 0.0 | 0.60 Other | | 0.0122 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8826 ave 8826 max 8826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629035 ave 629035 max 629035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629035 Ave neighs/atom = 314.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066723534648, Press = -1.70666789349287 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 292.25369 -65048.135 0 -64972.619 2789.8796 51931.262 42000 299.25988 -65047.695 0 -64970.369 5792.2088 51921.818 Loop time of 9.93615 on 1 procs for 1000 steps with 2000 atoms Performance: 8.696 ns/day, 2.760 hours/ns, 100.643 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7929 | 9.7929 | 9.7929 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030891 | 0.030891 | 0.030891 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.087703 | 0.087703 | 0.087703 | 0.0 | 0.88 Other | | 0.02466 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628927 ave 628927 max 628927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628927 Ave neighs/atom = 314.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.038021553657, Press = -0.252374469375828 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 299.25988 -65047.695 0 -64970.369 5792.2088 51921.818 43000 282.98079 -65047.792 0 -64974.672 3046.7628 51931.237 Loop time of 9.62535 on 1 procs for 1000 steps with 2000 atoms Performance: 8.976 ns/day, 2.674 hours/ns, 103.892 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4155 | 9.4155 | 9.4155 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043928 | 0.043928 | 0.043928 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13745 | 0.13745 | 0.13745 | 0.0 | 1.43 Other | | 0.02845 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8826 ave 8826 max 8826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629371 ave 629371 max 629371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629371 Ave neighs/atom = 314.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.979018626581, Press = -0.546718383443024 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 282.98079 -65047.792 0 -64974.672 3046.7628 51931.237 44000 294.87331 -65047.462 0 -64971.27 -2540.6037 51948.963 Loop time of 8.65506 on 1 procs for 1000 steps with 2000 atoms Performance: 9.983 ns/day, 2.404 hours/ns, 115.539 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5449 | 8.5449 | 8.5449 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031401 | 0.031401 | 0.031401 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.065506 | 0.065506 | 0.065506 | 0.0 | 0.76 Other | | 0.0132 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629237 ave 629237 max 629237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629237 Ave neighs/atom = 314.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.019871277303, Press = -0.738366047372361 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 294.87331 -65047.462 0 -64971.27 -2540.6037 51948.963 45000 294.41349 -65045.631 0 -64969.558 -6816.7585 51963.103 Loop time of 10.9553 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.280 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.788 | 10.788 | 10.788 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046752 | 0.046752 | 0.046752 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.079759 | 0.079759 | 0.079759 | 0.0 | 0.73 Other | | 0.04039 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8816 ave 8816 max 8816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628803 ave 628803 max 628803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628803 Ave neighs/atom = 314.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.049839309093, Press = -1.07111201577478 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 294.41349 -65045.631 0 -64969.558 -6816.7585 51963.103 46000 291.37878 -65047.84 0 -64972.55 -8681.4519 51967.499 Loop time of 9.45443 on 1 procs for 1000 steps with 2000 atoms Performance: 9.139 ns/day, 2.626 hours/ns, 105.771 timesteps/s 76.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3254 | 9.3254 | 9.3254 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032982 | 0.032982 | 0.032982 | 0.0 | 0.35 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.067891 | 0.067891 | 0.067891 | 0.0 | 0.72 Other | | 0.0281 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628417 ave 628417 max 628417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628417 Ave neighs/atom = 314.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110813344365, Press = -1.60867001696564 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 291.37878 -65047.84 0 -64972.55 -8681.4519 51967.499 47000 284.73611 -65043.581 0 -64970.008 -596.37316 51942.643 Loop time of 10.588 on 1 procs for 1000 steps with 2000 atoms Performance: 8.160 ns/day, 2.941 hours/ns, 94.447 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 | 10.406 | 10.406 | 10.406 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045411 | 0.045411 | 0.045411 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.095747 | 0.095747 | 0.095747 | 0.0 | 0.90 Other | | 0.04086 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628296 ave 628296 max 628296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628296 Ave neighs/atom = 314.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.152757035822, Press = -1.52513268908346 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 284.73611 -65043.581 0 -64970.008 -596.37316 51942.643 48000 298.7687 -65047.282 0 -64970.083 413.9197 51939.432 Loop time of 8.9393 on 1 procs for 1000 steps with 2000 atoms Performance: 9.665 ns/day, 2.483 hours/ns, 111.866 timesteps/s 75.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7777 | 8.7777 | 8.7777 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045087 | 0.045087 | 0.045087 | 0.0 | 0.50 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.076007 | 0.076007 | 0.076007 | 0.0 | 0.85 Other | | 0.04053 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628956 ave 628956 max 628956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628956 Ave neighs/atom = 314.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.134539725339, Press = -1.11131272648111 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 298.7687 -65047.282 0 -64970.083 413.9197 51939.432 49000 292.7168 -65049.665 0 -64974.029 2346.025 51931.943 Loop time of 9.13722 on 1 procs for 1000 steps with 2000 atoms Performance: 9.456 ns/day, 2.538 hours/ns, 109.442 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0153 | 9.0153 | 9.0153 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030734 | 0.030734 | 0.030734 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.078769 | 0.078769 | 0.078769 | 0.0 | 0.86 Other | | 0.01244 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8826 ave 8826 max 8826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629351 ave 629351 max 629351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629351 Ave neighs/atom = 314.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.131872266623, Press = -0.61561175636644 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 292.7168 -65049.665 0 -64974.029 2346.025 51931.943 50000 296.37462 -65046.199 0 -64969.618 -10659.798 51975.868 Loop time of 9.09413 on 1 procs for 1000 steps with 2000 atoms Performance: 9.501 ns/day, 2.526 hours/ns, 109.961 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.971 | 8.971 | 8.971 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030757 | 0.030757 | 0.030757 | 0.0 | 0.34 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.080017 | 0.080017 | 0.080017 | 0.0 | 0.88 Other | | 0.01235 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8824 ave 8824 max 8824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629000 ave 629000 max 629000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629000 Ave neighs/atom = 314.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122965365122, Press = -1.19035988704624 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 296.37462 -65046.199 0 -64969.618 -10659.798 51975.868 51000 287.79279 -65046.916 0 -64972.553 -1034.8661 51943.734 Loop time of 8.45257 on 1 procs for 1000 steps with 2000 atoms Performance: 10.222 ns/day, 2.348 hours/ns, 118.307 timesteps/s 81.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3274 | 8.3274 | 8.3274 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030546 | 0.030546 | 0.030546 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.082205 | 0.082205 | 0.082205 | 0.0 | 0.97 Other | | 0.0124 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628485 ave 628485 max 628485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628485 Ave neighs/atom = 314.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062458445479, Press = -1.87078458777515 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 287.79279 -65046.916 0 -64972.553 -1034.8661 51943.734 52000 288.88174 -65046.495 0 -64971.851 4831.7017 51925.004 Loop time of 8.08572 on 1 procs for 1000 steps with 2000 atoms Performance: 10.686 ns/day, 2.246 hours/ns, 123.675 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9785 | 7.9785 | 7.9785 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029968 | 0.029968 | 0.029968 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.064893 | 0.064893 | 0.064893 | 0.0 | 0.80 Other | | 0.01234 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628911 ave 628911 max 628911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628911 Ave neighs/atom = 314.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.063184825711, Press = -0.947982602798703 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 288.88174 -65046.495 0 -64971.851 4831.7017 51925.004 53000 284.76616 -65046.187 0 -64972.606 4689.3948 51926.443 Loop time of 7.48451 on 1 procs for 1000 steps with 2000 atoms Performance: 11.544 ns/day, 2.079 hours/ns, 133.609 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3679 | 7.3679 | 7.3679 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032253 | 0.032253 | 0.032253 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.07171 | 0.07171 | 0.07171 | 0.0 | 0.96 Other | | 0.01261 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629063 ave 629063 max 629063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629063 Ave neighs/atom = 314.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.991584371014, Press = -0.328098538668016 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 284.76616 -65046.187 0 -64972.606 4689.3948 51926.443 54000 295.68453 -65048.43 0 -64972.028 262.26588 51940.52 Loop time of 7.59537 on 1 procs for 1000 steps with 2000 atoms Performance: 11.375 ns/day, 2.110 hours/ns, 131.659 timesteps/s 95.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4676 | 7.4676 | 7.4676 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032252 | 0.032252 | 0.032252 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.082671 | 0.082671 | 0.082671 | 0.0 | 1.09 Other | | 0.01281 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629190 ave 629190 max 629190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629190 Ave neighs/atom = 314.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005401178615, Press = -0.895864741716089 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 295.68453 -65048.43 0 -64972.028 262.26588 51940.52 55000 289.99913 -65046.054 0 -64971.121 -4548.6913 51956.152 Loop time of 7.84662 on 1 procs for 1000 steps with 2000 atoms Performance: 11.011 ns/day, 2.180 hours/ns, 127.443 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7338 | 7.7338 | 7.7338 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.068021 | 0.068021 | 0.068021 | 0.0 | 0.87 Other | | 0.01229 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628657 ave 628657 max 628657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628657 Ave neighs/atom = 314.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005661392778, Press = -1.17248550293449 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 289.99913 -65046.054 0 -64971.121 -4548.6913 51956.152 56000 296.47885 -65049.802 0 -64973.195 -300.00034 51940.145 Loop time of 7.55412 on 1 procs for 1000 steps with 2000 atoms Performance: 11.437 ns/day, 2.098 hours/ns, 132.378 timesteps/s 96.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4268 | 7.4268 | 7.4268 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032138 | 0.032138 | 0.032138 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.082981 | 0.082981 | 0.082981 | 0.0 | 1.10 Other | | 0.01221 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8824 ave 8824 max 8824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628900 ave 628900 max 628900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628900 Ave neighs/atom = 314.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.019600514205, Press = -1.37883576361012 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 296.47885 -65049.802 0 -64973.195 -300.00034 51940.145 57000 290.06287 -65043.349 0 -64968.4 4519.0614 51927.336 Loop time of 7.66237 on 1 procs for 1000 steps with 2000 atoms Performance: 11.276 ns/day, 2.128 hours/ns, 130.508 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5526 | 7.5526 | 7.5526 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031505 | 0.031505 | 0.031505 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065878 | 0.065878 | 0.065878 | 0.0 | 0.86 Other | | 0.01233 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8822 ave 8822 max 8822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628623 ave 628623 max 628623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628623 Ave neighs/atom = 314.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.029670986292, Press = -0.59875529007579 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 290.06287 -65043.349 0 -64968.4 4519.0614 51927.336 58000 293.36976 -65048.367 0 -64972.563 4877.9335 51923.088 Loop time of 7.61438 on 1 procs for 1000 steps with 2000 atoms Performance: 11.347 ns/day, 2.115 hours/ns, 131.330 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4489 | 7.4489 | 7.4489 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043686 | 0.043686 | 0.043686 | 0.0 | 0.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10948 | 0.10948 | 0.10948 | 0.0 | 1.44 Other | | 0.01228 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8838 ave 8838 max 8838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629474 ave 629474 max 629474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629474 Ave neighs/atom = 314.737 Neighbor list builds = 0 Dangerous builds = 0 51940.6078114537 ALL DONE Total wall time: 0:11:07