LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 66430.0698596988 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.089 -13278.089 -13439.96 -13439.96 313.15 313.15 66430.07 66430.07 2602.6968 2602.6968 1000 -13089.839 -13089.839 -13256.359 -13256.359 322.14517 322.14517 68223.079 68223.079 -610.39799 -610.39799 Loop time of 56.999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.833 hours/ns, 17.544 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.761 | 56.761 | 56.761 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037829 | 0.037829 | 0.037829 | 0.0 | 0.07 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.18161 | 0.18161 | 0.18161 | 0.0 | 0.32 Other | | 0.01897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13089.839 -13089.839 -13256.359 -13256.359 322.14517 322.14517 68223.079 68223.079 -610.39799 -610.39799 2000 -13109.906 -13109.906 -13269.253 -13269.253 308.26817 308.26817 67969.443 67969.443 629.79273 629.79273 Loop time of 55.1745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.326 hours/ns, 18.124 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.946 | 54.946 | 54.946 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048542 | 0.048542 | 0.048542 | 0.0 | 0.09 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.161 | 0.161 | 0.161 | 0.0 | 0.29 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Hiistogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320196.0 ave 320196 max 320196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320196 Ave neighs/atom = 80.049000 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13088.338 -13088.338 -13258.036 -13258.036 328.29225 328.29225 68131.675 68131.675 135.06557 135.06557 3000 -13075.79 -13075.79 -13251.244 -13251.244 339.42864 339.42864 68202.454 68202.454 112.16179 112.16179 Loop time of 57.0298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.842 hours/ns, 17.535 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.805 | 56.805 | 56.805 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038904 | 0.038904 | 0.038904 | 0.0 | 0.07 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.1658 | 0.1658 | 0.1658 | 0.0 | 0.29 Other | | 0.02002 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320332.0 ave 320332 max 320332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320332 Ave neighs/atom = 80.083000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13075.79 -13075.79 -13251.244 -13251.244 339.42864 339.42864 68202.454 68202.454 112.16179 112.16179 4000 -13084.92 -13084.92 -13256.201 -13256.201 331.35504 331.35504 68163.58 68163.58 30.025814 30.025814 Loop time of 55.2705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.353 hours/ns, 18.093 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.006 | 55.006 | 55.006 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062237 | 0.062237 | 0.062237 | 0.0 | 0.11 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.18224 | 0.18224 | 0.18224 | 0.0 | 0.33 Other | | 0.0196 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320320.0 ave 320320 max 320320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320320 Ave neighs/atom = 80.080000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13084.92 -13084.92 -13256.201 -13256.201 331.35504 292.58659 67966.177 67966.177 -355.41605 -355.41605 5000 -13121.869 -13121.869 -13275.254 -13275.254 296.73286 296.73286 67913.985 67913.985 548.89914 548.89914 Loop time of 54.0604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.017 hours/ns, 18.498 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.84 | 53.84 | 53.84 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03848 | 0.03848 | 0.03848 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.30 Other | | 0.01934 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320632.0 ave 320632 max 320632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320632 Ave neighs/atom = 80.158000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.490769778634, Press = -53.4513878201418 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13121.869 -13121.869 -13275.254 -13275.254 296.73286 296.73286 67913.985 67913.985 548.89914 548.89914 6000 -13129.11 -13129.11 -13280.743 -13280.743 293.34458 293.34458 68035.678 68035.678 -1075.2763 -1075.2763 Loop time of 53.1668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.769 hours/ns, 18.809 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.861 | 52.861 | 52.861 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038761 | 0.038761 | 0.038761 | 0.0 | 0.07 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.2481 | 0.2481 | 0.2481 | 0.0 | 0.47 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320734.0 ave 320734 max 320734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320734 Ave neighs/atom = 80.183500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.205275287043, Press = -16.2971526518781 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13129.11 -13129.11 -13280.743 -13280.743 293.34458 293.34458 68035.678 68035.678 -1075.2763 -1075.2763 7000 -13123.337 -13123.337 -13277.267 -13277.267 297.78709 297.78709 67915.698 67915.698 363.17747 363.17747 Loop time of 57.5151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.976 hours/ns, 17.387 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total -------------------------------------------------------------- Pair | 56.283 | 56.283 | 56.283 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053348 | 0.053348 | 0.053348 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.17911 | 0.17911 | 0.17911 | 0.0 | 0.32 Other | | 0.01957 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320180.0 ave 320180 max 320180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320180 Ave neighs/atom = 80.045000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331048645451, Press = -21.0890186372832 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13079.039 -13079.039 -13252.097 -13252.097 334.79266 334.79266 68175.222 68175.222 342.78336 342.78336 8000 -13083.691 -13083.691 -13256.216 -13256.216 333.75983 333.75983 68037.733 68037.733 1284.5981 1284.5981 Loop time of 55.4782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.411 hours/ns, 18.025 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.179 | 55.179 | 55.179 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059037 | 0.059037 | 0.059037 | 0.0 | 0.11 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.22093 | 0.22093 | 0.22093 | 0.0 | 0.40 Other | | 0.01936 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320350.0 ave 320350 max 320350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320350 Ave neighs/atom = 80.087500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922875289246, Press = 7.94004507527348 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13083.691 -13083.691 -13256.216 -13256.216 333.75983 333.75983 68037.733 68037.733 1284.5981 1284.5981 9000 -13079.959 -13079.959 -13254.015 -13254.015 336.72418 336.72418 68194.135 68194.135 -36.858685 -36.858685 Loop time of 55.8914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.525 hours/ns, 17.892 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.624 | 55.624 | 55.624 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03955 | 0.03955 | 0.03955 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20811 | 0.20811 | 0.20811 | 0.0 | 0.37 Other | | 0.01953 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320536.0 ave 320536 max 320536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320536 Ave neighs/atom = 80.134000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390240275813, Press = 5.39661549576765 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13122.884 -13122.884 -13276.073 -13276.073 296.35393 296.35393 67980.24 67980.24 -146.86915 -146.86915 10000 -13124.59 -13124.59 -13278.178 -13278.178 297.12632 297.12632 67902.57 67902.57 420.92366 420.92366 Loop time of 56.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.570 hours/ns, 17.841 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.755 | 55.755 | 55.755 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038258 | 0.038258 | 0.038258 | 0.0 | 0.07 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.23957 | 0.23957 | 0.23957 | 0.0 | 0.43 Other | | 0.01916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320654.0 ave 320654 max 320654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320654 Ave neighs/atom = 80.163500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.279591920935, Press = -2.44625552091757 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13124.59 -13124.59 -13278.178 -13278.178 297.12632 297.12632 67902.57 67902.57 420.92366 420.92366 11000 -13124.597 -13124.597 -13276.963 -13276.963 294.76276 294.76276 68025.286 68025.286 -704.64958 -704.64958 Loop time of 56.9738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.826 hours/ns, 17.552 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.658 | 56.658 | 56.658 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088543 | 0.088543 | 0.088543 | 0.0 | 0.16 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.20783 | 0.20783 | 0.20783 | 0.0 | 0.36 Other | | 0.01963 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320606.0 ave 320606 max 320606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320606 Ave neighs/atom = 80.151500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386903057168, Press = 0.932748174908054 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13081.181 -13081.181 -13252.546 -13252.546 331.51745 331.51745 68184.54 68184.54 146.21301 146.21301 12000 -13075.387 -13075.387 -13250.775 -13250.775 339.30084 339.30084 68141.413 68141.413 752.66603 752.66603 Loop time of 57.4937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.970 hours/ns, 17.393 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.232 | 57.232 | 57.232 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038964 | 0.038964 | 0.038964 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20399 | 0.20399 | 0.20399 | 0.0 | 0.35 Other | | 0.01917 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320444.0 ave 320444 max 320444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320444 Ave neighs/atom = 80.111000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691679707389, Press = 0.572169316342899 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13075.387 -13075.387 -13250.775 -13250.775 339.30084 339.30084 68141.413 68141.413 752.66603 752.66603 13000 -13082.855 -13082.855 -13254.691 -13254.691 332.42751 332.42751 68165.277 68165.277 80.052559 80.052559 Loop time of 55.4627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.406 hours/ns, 18.030 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.191 | 55.191 | 55.191 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064841 | 0.064841 | 0.064841 | 0.0 | 0.12 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.18714 | 0.18714 | 0.18714 | 0.0 | 0.34 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320604.0 ave 320604 max 320604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320604 Ave neighs/atom = 80.151000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.983758842739, Press = 5.05773393311751 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13082.855 -13082.855 -13254.691 -13254.691 332.42751 332.42751 68165.277 68165.277 80.052559 80.052559 14000 -13080.325 -13080.325 -13251.304 -13251.304 330.77092 330.77092 68351.828 68351.828 -1375.3225 -1375.3225 Loop time of 58.9353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.371 hours/ns, 16.968 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.629 | 58.629 | 58.629 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038822 | 0.038822 | 0.038822 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.20762 | 0.20762 | 0.20762 | 0.0 | 0.35 Other | | 0.05933 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320566.0 ave 320566 max 320566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320566 Ave neighs/atom = 80.141500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942300014081, Press = 1.77698364723291 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13080.325 -13080.325 -13251.304 -13251.304 330.77092 330.77092 68351.828 68351.828 -1375.3225 -1375.3225 15000 -13081.238 -13081.238 -13253.901 -13253.901 334.0267 334.0267 68258.207 68258.207 -663.59651 -663.59651 Loop time of 57.3289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.925 hours/ns, 17.443 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.064 | 57.064 | 57.064 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03878 | 0.03878 | 0.03878 | 0.0 | 0.07 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.20696 | 0.20696 | 0.20696 | 0.0 | 0.36 Other | | 0.0195 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319932.0 ave 319932 max 319932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319932 Ave neighs/atom = 79.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041442194918, Press = -3.68557860971206 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13081.238 -13081.238 -13253.901 -13253.901 334.0267 334.0267 68258.207 68258.207 -663.59651 -663.59651 16000 -13086.264 -13086.264 -13256.63 -13256.63 329.58536 329.58536 68108.482 68108.482 529.39866 529.39866 Loop time of 54.1969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.055 hours/ns, 18.451 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.97 | 53.97 | 53.97 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03871 | 0.03871 | 0.03871 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.31 Other | | 0.01912 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320592.0 ave 320592 max 320592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320592 Ave neighs/atom = 80.148000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.108209976665, Press = 1.75545077138191 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13125.212 -13125.212 -13278.078 -13278.078 295.73085 295.73085 67945.487 67945.487 79.57778 79.57778 17000 -13126.083 -13126.083 -13274.797 -13274.797 287.69786 287.69786 67965.861 67965.861 27.893598 27.893598 Loop time of 55.722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.478 hours/ns, 17.946 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.476 | 55.476 | 55.476 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038356 | 0.038356 | 0.038356 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.18856 | 0.18856 | 0.18856 | 0.0 | 0.34 Other | | 0.01927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320760.0 ave 320760 max 320760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320760 Ave neighs/atom = 80.190000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.170181567275, Press = -1.03750441608068 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13126.083 -13126.083 -13274.797 -13274.797 287.69786 287.69786 67965.861 67965.861 27.893598 27.893598 18000 -13132.792 -13132.792 -13282.869 -13282.869 290.33467 290.33467 67900.43 67900.43 33.262728 33.262728 Loop time of 56.3026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.640 hours/ns, 17.761 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.017 | 56.017 | 56.017 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058664 | 0.058664 | 0.058664 | 0.0 | 0.10 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.20784 | 0.20784 | 0.20784 | 0.0 | 0.37 Other | | 0.01928 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320876.0 ave 320876 max 320876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320876 Ave neighs/atom = 80.219000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.076217903521, Press = 2.00098677337565 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13132.792 -13132.792 -13282.869 -13282.869 290.33467 290.33467 67900.43 67900.43 33.262728 33.262728 19000 -13124.045 -13124.045 -13277.615 -13277.615 297.09171 297.09171 67927.924 67927.924 288.99402 288.99402 Loop time of 54.2507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.070 hours/ns, 18.433 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.982 | 53.982 | 53.982 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059193 | 0.059193 | 0.059193 | 0.0 | 0.11 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1901 | 0.1901 | 0.1901 | 0.0 | 0.35 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320574.0 ave 320574 max 320574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320574 Ave neighs/atom = 80.143500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973093269515, Press = -4.63270293527554 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13124.045 -13124.045 -13277.615 -13277.615 297.09171 297.09171 67927.924 67927.924 288.99402 288.99402 20000 -13130.43 -13130.43 -13278.69 -13278.69 286.81864 286.81864 68003.005 68003.005 -650.93192 -650.93192 Loop time of 53.7492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.930 hours/ns, 18.605 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.5 | 53.5 | 53.5 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040315 | 0.040315 | 0.040315 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.18931 | 0.18931 | 0.18931 | 0.0 | 0.35 Other | | 0.01937 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320860.0 ave 320860 max 320860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320860 Ave neighs/atom = 80.215000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918215130879, Press = 3.10005257630031 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13130.43 -13130.43 -13278.69 -13278.69 286.81864 286.81864 68003.005 68003.005 -650.93192 -650.93192 21000 -13122.171 -13122.171 -13277.119 -13277.119 299.75813 299.75813 67914.819 67914.819 481.29324 481.29324 Loop time of 56.379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.661 hours/ns, 17.737 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.022 | 56.022 | 56.022 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058513 | 0.058513 | 0.058513 | 0.0 | 0.10 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.27913 | 0.27913 | 0.27913 | 0.0 | 0.50 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320530.0 ave 320530 max 320530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320530 Ave neighs/atom = 80.132500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900351638125, Press = -0.439625923555406 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13122.171 -13122.171 -13277.119 -13277.119 299.75813 299.75813 67914.819 67914.819 481.29324 481.29324 22000 -13124.523 -13124.523 -13276.437 -13276.437 293.88831 293.88831 68033.048 68033.048 -665.54532 -665.54532 Loop time of 54.9843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.273 hours/ns, 18.187 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.715 | 54.715 | 54.715 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059028 | 0.059028 | 0.059028 | 0.0 | 0.11 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.19133 | 0.19133 | 0.19133 | 0.0 | 0.35 Other | | 0.01931 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320752.0 ave 320752 max 320752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320752 Ave neighs/atom = 80.188000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935552827082, Press = 0.176904109301698 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13124.523 -13124.523 -13276.437 -13276.437 293.88831 293.88831 68033.048 68033.048 -665.54532 -665.54532 23000 -13126.799 -13126.799 -13276.93 -13276.93 290.43746 290.43746 67890.909 67890.909 696.50305 696.50305 Loop time of 55.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.342 hours/ns, 18.106 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.006 | 55.006 | 55.006 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03834 | 0.03834 | 0.03834 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16723 | 0.16723 | 0.16723 | 0.0 | 0.30 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320270.0 ave 320270 max 320270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320270 Ave neighs/atom = 80.067500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914737492863, Press = 0.834589597246345 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13126.799 -13126.799 -13276.93 -13276.93 290.43746 290.43746 67890.909 67890.909 696.50305 696.50305 24000 -13122.557 -13122.557 -13273.003 -13273.003 291.04879 291.04879 68064.868 68064.868 -760.85278 -760.85278 Loop time of 53.5651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.879 hours/ns, 18.669 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.305 | 53.305 | 53.305 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038822 | 0.038822 | 0.038822 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20199 | 0.20199 | 0.20199 | 0.0 | 0.38 Other | | 0.01928 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320842.0 ave 320842 max 320842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320842 Ave neighs/atom = 80.210500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957320787498, Press = -1.63223347093774 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13122.557 -13122.557 -13273.003 -13273.003 291.04879 291.04879 68064.868 68064.868 -760.85278 -760.85278 25000 -13125.855 -13125.855 -13278.589 -13278.589 295.47353 295.47353 67902.29 67902.29 443.74226 443.74226 Loop time of 54.6679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.186 hours/ns, 18.292 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.423 | 54.423 | 54.423 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038209 | 0.038209 | 0.038209 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18745 | 0.18745 | 0.18745 | 0.0 | 0.34 Other | | 0.01932 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320628.0 ave 320628 max 320628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320628 Ave neighs/atom = 80.157000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.714868140886, Press = -0.165957892121139 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13148.849 -13148.849 -13289.889 -13289.889 272.85172 272.85172 67891.448 67891.448 -620.90304 -620.90304 26000 -13146.167 -13146.167 -13287.571 -13287.571 273.55557 273.55557 67817.331 67817.331 386.99002 386.99002 Loop time of 51.176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.216 hours/ns, 19.540 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.936 | 50.936 | 50.936 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045166 | 0.045166 | 0.045166 | 0.0 | 0.09 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.17599 | 0.17599 | 0.17599 | 0.0 | 0.34 Other | | 0.01911 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320504.0 ave 320504 max 320504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320504 Ave neighs/atom = 80.126000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.728960379217, Press = 0.803188202131224 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13146.167 -13146.167 -13287.571 -13287.571 273.55557 273.55557 67817.331 67817.331 386.99002 386.99002 27000 -13148.466 -13148.466 -13291.369 -13291.369 276.45508 276.45508 67832.405 67832.405 -125.17996 -125.17996 Loop time of 52.2026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.501 hours/ns, 19.156 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.934 | 51.934 | 51.934 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039016 | 0.039016 | 0.039016 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20998 | 0.20998 | 0.20998 | 0.0 | 0.40 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320892.0 ave 320892 max 320892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320892 Ave neighs/atom = 80.223000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.785088722523, Press = -0.0806597294606674 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13148.466 -13148.466 -13291.369 -13291.369 276.45508 276.45508 67832.405 67832.405 -125.17996 -125.17996 28000 -13143.913 -13143.913 -13287.738 -13287.738 278.2409 278.2409 67900.867 67900.867 -474.22867 -474.22867 Loop time of 51.1168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.199 hours/ns, 19.563 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.829 | 50.829 | 50.829 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039271 | 0.039271 | 0.039271 | 0.0 | 0.08 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.20873 | 0.20873 | 0.20873 | 0.0 | 0.41 Other | | 0.03949 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320844.0 ave 320844 max 320844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320844 Ave neighs/atom = 80.211000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.871464627494, Press = -0.253829278750001 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13143.913 -13143.913 -13287.738 -13287.738 278.2409 278.2409 67900.867 67900.867 -474.22867 -474.22867 29000 -13150.261 -13150.261 -13289.926 -13289.926 270.19157 270.19157 67867.805 67867.805 -384.37452 -384.37452 Loop time of 51.1607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.211 hours/ns, 19.546 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.913 | 50.913 | 50.913 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039261 | 0.039261 | 0.039261 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16838 | 0.16838 | 0.16838 | 0.0 | 0.33 Other | | 0.03969 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320570.0 ave 320570 max 320570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320570 Ave neighs/atom = 80.142500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.931477721877, Press = 0.682830977449636 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13150.261 -13150.261 -13289.926 -13289.926 270.19157 270.19157 67867.805 67867.805 -384.37452 -384.37452 30000 -13144.474 -13144.474 -13286.672 -13286.672 275.0927 275.0927 67799.174 67799.174 566.33463 566.33463 Loop time of 52.4563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.571 hours/ns, 19.063 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.166 | 52.166 | 52.166 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058709 | 0.058709 | 0.058709 | 0.0 | 0.11 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.21202 | 0.21202 | 0.21202 | 0.0 | 0.40 Other | | 0.01924 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320686.0 ave 320686 max 320686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320686 Ave neighs/atom = 80.171500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968483813785, Press = 1.26456336619578 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13144.474 -13144.474 -13286.672 -13286.672 275.0927 275.0927 67799.174 67799.174 566.33463 566.33463 31000 -13149.557 -13149.557 -13291.639 -13291.639 274.86702 274.86702 67719.576 67719.576 1001.3722 1001.3722 Loop time of 50.5514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.042 hours/ns, 19.782 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.304 | 50.304 | 50.304 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039066 | 0.039066 | 0.039066 | 0.0 | 0.08 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.37 Other | | 0.01947 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320986.0 ave 320986 max 320986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320986 Ave neighs/atom = 80.246500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.963222693212, Press = -0.750230666982265 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13149.557 -13149.557 -13291.639 -13291.639 274.86702 274.86702 67719.576 67719.576 1001.3722 1001.3722 32000 -13148.29 -13148.29 -13291.932 -13291.932 277.88596 277.88596 67915.084 67915.084 -999.65248 -999.65248 Loop time of 49.8761 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.854 hours/ns, 20.050 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.651 | 49.651 | 49.651 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038738 | 0.038738 | 0.038738 | 0.0 | 0.08 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.34 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321230.0 ave 321230 max 321230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321230 Ave neighs/atom = 80.307500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.974460879117, Press = -1.0765682821061 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13148.29 -13148.29 -13291.932 -13291.932 277.88596 277.88596 67915.084 67915.084 -999.65248 -999.65248 33000 -13149.183 -13149.183 -13292.077 -13292.077 276.43738 276.43738 67867.748 67867.748 -573.72948 -573.72948 Loop time of 49.4715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.742 hours/ns, 20.214 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.225 | 49.225 | 49.225 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03924 | 0.03924 | 0.03924 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18813 | 0.18813 | 0.18813 | 0.0 | 0.38 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320452.0 ave 320452 max 320452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320452 Ave neighs/atom = 80.113000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000233141825, Press = 0.46952140116081 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13149.183 -13149.183 -13292.077 -13292.077 276.43738 276.43738 67867.748 67867.748 -573.72948 -573.72948 34000 -13149.552 -13149.552 -13289.281 -13289.281 270.31623 270.31623 67765.679 67765.679 662.75684 662.75684 Loop time of 46.9849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.839 ns/day, 13.051 hours/ns, 21.283 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.739 | 46.739 | 46.739 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038718 | 0.038718 | 0.038718 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18763 | 0.18763 | 0.18763 | 0.0 | 0.40 Other | | 0.01943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320516.0 ave 320516 max 320516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320516 Ave neighs/atom = 80.129000 Neighbor list builds = 0 Dangerous builds = 0 67835.0016772566 LAMMPS calculation completed 7053284 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13103.635 -13103.635 -13264.825 -13264.825 311.83439 311.83439 68163.398 68163.398 -883.49055 -883.49055 35000 -13104.507 -13104.507 -13267.702 -13267.702 315.71092 315.71092 67994.726 67994.726 562.05045 562.05045 Loop time of 44.5763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.382 hours/ns, 22.433 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.333 | 44.333 | 44.333 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037742 | 0.037742 | 0.037742 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1864 | 0.1864 | 0.1864 | 0.0 | 0.42 Other | | 0.0189 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320124.0 ave 320124 max 320124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320124 Ave neighs/atom = 80.031000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141808594967, Press = -1.87558092808209 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13104.507 -13104.507 -13267.702 -13267.702 315.71092 315.71092 67994.726 67994.726 562.05045 562.05045 36000 -13108.089 -13108.089 -13266.534 -13266.534 306.52151 306.52151 68008.81 68008.81 470.29122 470.29122 Loop time of 44.4503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.347 hours/ns, 22.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.228 | 44.228 | 44.228 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037606 | 0.037606 | 0.037606 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.16556 | 0.16556 | 0.16556 | 0.0 | 0.37 Other | | 0.01882 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320638.0 ave 320638 max 320638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320638 Ave neighs/atom = 80.159500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.107625475703, Press = 1.26649427266937 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13108.089 -13108.089 -13266.534 -13266.534 306.52151 306.52151 68008.81 68008.81 470.29122 470.29122 37000 -13102.86 -13102.86 -13264.874 -13264.874 313.42684 313.42684 68136.788 68136.788 -595.40121 -595.40121 Loop time of 44.704 on 1 procs for 1000 steps with 4000 atoms Perforrmance: 1.945 ns/day, 12.339 hours/ns, 22.512 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.197 | 44.197 | 44.197 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038214 | 0.038214 | 0.038214 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16577 | 0.16577 | 0.16577 | 0.0 | 0.37 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320612.0 ave 320612 max 320612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320612 Ave neighs/atom = 80.153000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788969873726, Press = 1.71369963885534 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13078.001 -13078.001 -13250.506 -13250.506 333.72368 333.72368 68363.288 68363.288 -1399.2292 -1399.2292 38000 -13086.369 -13086.369 -13255.715 -13255.715 327.61131 327.61131 68230.996 68230.996 -655.3832 -655.3832 Loop time of 44.2925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.303 hours/ns, 22.577 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.071 | 44.071 | 44.071 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037986 | 0.037986 | 0.037986 | 0.0 | 0.09 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.37 Other | | 0.01902 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319854.0 ave 319854 max 319854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319854 Ave neighs/atom = 79.963500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786290652698, Press = -0.63513009252842 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13086.369 -13086.369 -13255.715 -13255.715 327.61131 327.61131 68230.996 68230.996 -655.3832 -655.3832 39000 -13079.61 -13079.61 -13253.511 -13253.511 336.42242 336.42242 68137.94 68137.94 570.24396 570.24396 Loop time of 43.5583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.984 ns/day, 12.100 hours/ns, 22.958 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.338 | 43.338 | 43.338 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037884 | 0.037884 | 0.037884 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16397 | 0.16397 | 0.16397 | 0.0 | 0.38 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320126.0 ave 320126 max 320126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320126 Ave neighs/atom = 80.031500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751383049955, Press = 0.171600312581667 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13079.61 -13079.61 -13253.511 -13253.511 336.42242 336.42242 68137.94 68137.94 570.24396 570.24396 40000 -13084.032 -13084.032 -13252.941 -13252.941 326.76521 326.76521 68166.28 68166.28 309.66811 309.66811 Loop time of 42.7565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.877 hours/ns, 23.388 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.534 | 42.534 | 42.534 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037111 | 0.037111 | 0.037111 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.39 Other | | 0.01861 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320472.0 ave 320472 max 320472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320472 Ave neighs/atom = 80.118000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.740680831, Press = 0.780609542492307 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13084.032 -13084.032 -13252.941 -13252.941 326.76521 326.76521 68166.28 68166.28 309.66811 309.66811 41000 -13080.835 -13080.835 -13252.872 -13252.872 332.81764 332.81764 68284.08 68284.08 -860.38911 -860.38911 Loop time of 42.5114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.809 hours/ns, 23.523 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.294 | 42.294 | 42.294 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037022 | 0.037022 | 0.037022 | 0.0 | 0.09 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.38 Other | | 0.01854 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320506.0 ave 320506 max 320506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320506 Ave neighs/atom = 80.126500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693217019151, Press = 1.2125193856472 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13080.835 -13080.835 -13252.872 -13252.872 332.81764 332.81764 68284.08 68284.08 -860.38911 -860.38911 42000 -13081.377 -13081.377 -13252.909 -13252.909 331.84021 331.84021 68304.342 68304.342 -1051.1242 -1051.1242 Loop time of 42.9283 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.925 hours/ns, 23.295 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.709 | 42.709 | 42.709 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037215 | 0.037215 | 0.037215 | 0.0 | 0.09 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.38 Other | | 0.01866 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319992.0 ave 319992 max 319992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319992 Ave neighs/atom = 79.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.694639717527, Press = -0.184598062036927 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13081.377 -13081.377 -13252.909 -13252.909 331.84021 331.84021 68304.342 68304.342 -1051.1242 -1051.1242 43000 -13084.77 -13084.77 -13255.562 -13255.562 330.40878 330.40878 68179.824 68179.824 1.0458585 1.0458585 Loop time of 42.8038 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.890 hours/ns, 23.362 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.586 | 42.586 | 42.586 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037238 | 0.037238 | 0.037238 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16219 | 0.16219 | 0.16219 | 0.0 | 0.38 Other | | 0.0187 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320000.0 ave 320000 max 320000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320000 Ave neighs/atom = 80.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703361695969, Press = -0.191220501820202 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13084.77 -13084.77 -13255.562 -13255.562 330.40878 330.40878 68179.824 68179.824 1.0458585 1.0458585 44000 -13074.801 -13074.801 -13248.259 -13248.259 335.56771 335.56771 68236.933 68236.933 32.047595 32.047595 Loop time of 42.2692 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.741 hours/ns, 23.658 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.053 | 42.053 | 42.053 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036817 | 0.036817 | 0.036817 | 0.0 | 0.09 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.38 Other | | 0.01853 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320400.0 ave 320400 max 320400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320400 Ave neighs/atom = 80.100000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751496967431, Press = 0.628305443660874 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13074.801 -13074.801 -13248.259 -13248.259 335.56771 335.56771 68236.933 68236.933 32.047595 32.047595 45000 -13082.406 -13082.406 -13252.959 -13252.959 329.94602 329.94602 68246.64 68246.64 -503.14641 -503.14641 Loop time of 43.0569 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.960 hours/ns, 23.225 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.839 | 42.839 | 42.839 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037451 | 0.037451 | 0.037451 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 0.38 Other | | 0.01852 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320400.0 ave 320400 max 320400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320400 Ave neighs/atom = 80.100000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792859513472, Press = 0.176019596131123 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13082.406 -13082.406 -13252.959 -13252.959 329.94602 329.94602 68246.64 68246.64 -503.14641 -503.14641 46000 -13077.856 -13077.856 -13250.878 -13250.878 334.72286 334.72286 68214.762 68214.762 64.126252 64.126252 Loop time of 42.6524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.848 hours/ns, 23.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.433 | 42.433 | 42.433 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037288 | 0.037288 | 0.037288 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16287 | 0.16287 | 0.16287 | 0.0 | 0.38 Other | | 0.01877 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320192.0 ave 320192 max 320192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320192 Ave neighs/atom = 80.048000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836534068526, Press = -0.988768511685237 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13077.856 -13077.856 -13250.878 -13250.878 334.72286 334.72286 68214.762 68214.762 64.126252 64.126252 47000 -13081.661 -13081.661 -13255.296 -13255.296 335.91038 335.91038 68029.116 68029.116 1448.6856 1448.6856 Loop time of 42.6785 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.855 hours/ns, 23.431 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.459 | 42.459 | 42.459 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037062 | 0.037062 | 0.037062 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16429 | 0.16429 | 0.16429 | 0.0 | 0.38 Other | | 0.01854 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320330.0 ave 320330 max 320330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320330 Ave neighs/atom = 80.082500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87884051982, Press = 0.680258917042327 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13081.661 -13081.661 -13255.296 -13255.296 335.91038 335.91038 68029.116 68029.116 1448.6856 1448.6856 48000 -13076.364 -13076.364 -13251.39 -13251.39 338.59979 338.59979 68235.921 68235.921 -198.498 -198.498 Loop time of 42.8453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.901 hours/ns, 23.340 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.628 | 42.628 | 42.628 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03729 | 0.03729 | 0.03729 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.38 Other | | 0.01848 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320734.0 ave 320734 max 320734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320734 Ave neighs/atom = 80.183500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935863937473, Press = 0.621794695080219 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13076.364 -13076.364 -13251.39 -13251.39 338.59979 338.59979 68235.921 68235.921 -198.498 -198.498 49000 -13085.681 -13085.681 -13256.768 -13256.768 330.97807 330.97807 68188.089 68188.089 -192.02913 -192.02913 Loop time of 43.0238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.951 hours/ns, 23.243 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.806 | 42.806 | 42.806 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037163 | 0.037163 | 0.037163 | 0.0 | 0.09 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.38 Other | | 0.01859 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320306.0 ave 320306 max 320306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320306 Ave neighs/atom = 80.076500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944520825087, Press = -0.207491267036464 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13085.681 -13085.681 -13256.768 -13256.768 330.97807 330.97807 68188.089 68188.089 -192.02913 -192.02913 50000 -13082.547 -13082.547 -13254.956 -13254.956 333.53509 333.53509 68136.669 68136.669 398.09336 398.09336 Loop time of 43.6035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.112 hours/ns, 22.934 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.383 | 43.383 | 43.383 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037235 | 0.037235 | 0.037235 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16411 | 0.16411 | 0.16411 | 0.0 | 0.38 Other | | 0.01892 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320466.0 ave 320466 max 320466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320466 Ave neighs/atom = 80.116500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937291600334, Press = 0.140413926468793 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13082.547 -13082.547 -13254.956 -13254.956 333.53509 333.53509 68136.669 68136.669 398.09336 398.09336 51000 -13080.401 -13080.401 -13251.942 -13251.942 331.85783 331.85783 68155.668 68155.668 543.55529 543.55529 Loop time of 43.3538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.043 hours/ns, 23.066 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.134 | 43.134 | 43.134 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037435 | 0.037435 | 0.037435 | 0.0 | 0.09 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.16378 | 0.16378 | 0.16378 | 0.0 | 0.38 Other | | 0.01885 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320644.0 ave 320644 max 320644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320644 Ave neighs/atom = 80.161000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962516756605, Press = 1.2891773137648 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13080.401 -13080.401 -13251.942 -13251.942 331.85783 331.85783 68155.668 68155.668 543.55529 543.55529 52000 -13082.543 -13082.543 -13253.032 -13253.032 329.82136 329.82136 68389.633 68389.633 -1865.6933 -1865.6933 Loop time of 42.7162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.023 ns/day, 11.866 hours/ns, 23.410 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.499 | 42.499 | 42.499 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036942 | 0.036942 | 0.036942 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.38 Other | | 0.01855 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320546.0 ave 320546 max 320546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320546 Ave neighs/atom = 80.136500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961510443565, Press = 0.638322922692214 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13082.543 -13082.543 -13253.032 -13253.032 329.82136 329.82136 68389.633 68389.633 -1865.6933 -1865.6933 53000 -13078.807 -13078.807 -13251.463 -13251.463 334.01426 334.01426 68217.166 68217.166 -116.91561 -116.91561 Loop time of 42.8151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.893 hours/ns, 23.356 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.597 | 42.597 | 42.597 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03751 | 0.03751 | 0.03751 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.38 Other | | 0.01863 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319694.0 ave 319694 max 319694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319694 Ave neighs/atom = 79.923500 Neighbor list builds = 0 Dangerous builds = 0 68190.3974234322 LAMMPS calculation completed