LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.87898 3.87898 3.87898 Created orthogonal box = (0 0 0) to (38.7898 38.7898 38.7898) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000350952 secs Initial system volume: 58365.2219375787 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 = 7.35743 ghost atom cutoff = 7.35743 binsize = 3.67871, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35743 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15469.95 -15469.95 -15600.806 -15600.806 253.15 253.15 58365.222 58365.222 2394.7738 2394.7738 1000 -15325.443 -15325.443 -15459.766 -15459.766 259.85791 259.85791 59252.638 59252.638 -68.816305 -68.816305 Loop time of 67.9175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.866 hours/ns, 14.724 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.333 | 67.333 | 67.333 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13894 | 0.13894 | 0.13894 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.415 | 0.415 | 0.415 | 0.0 | 0.61 Other | | 0.03071 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15325.443 -15325.443 -15459.766 -15459.766 259.85791 259.85791 59252.638 59252.638 -68.816305 -68.816305 2000 -15340.84 -15340.84 -15469.012 -15469.012 247.95905 247.95905 59142.617 59142.617 1502.5173 1502.5173 Loop time of 72.8089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.225 hours/ns, 13.735 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.272 | 72.272 | 72.272 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059614 | 0.059614 | 0.059614 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41717 | 0.41717 | 0.41717 | 0.0 | 0.57 Other | | 0.05988 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484378 ave 484378 max 484378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484378 Ave neighs/atom = 121.094 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15340.84 -15340.84 -15469.012 -15469.012 247.95905 247.95905 59142.617 59142.617 1502.5173 1502.5173 3000 -15329.618 -15329.618 -15465.752 -15465.752 263.36186 263.36186 59248.78 59248.78 -860.89589 -860.89589 Loop time of 71.1281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.413 | 70.413 | 70.413 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1395 | 0.1395 | 0.1395 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47569 | 0.47569 | 0.47569 | 0.0 | 0.67 Other | | 0.0999 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488648 ave 488648 max 488648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488648 Ave neighs/atom = 122.162 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15329.618 -15329.618 -15465.752 -15465.752 263.36186 263.36186 59248.78 59248.78 -860.89589 -860.89589 4000 -15339.302 -15339.302 -15465.807 -15465.807 244.73222 244.73222 59219.266 59219.266 -184.53421 -184.53421 Loop time of 71.5934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.887 hours/ns, 13.968 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.918 | 70.918 | 70.918 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15921 | 0.15921 | 0.15921 | 0.0 | 0.22 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.45644 | 0.45644 | 0.45644 | 0.0 | 0.64 Other | | 0.05995 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 485826 ave 485826 max 485826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485826 Ave neighs/atom = 121.457 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15339.302 -15339.302 -15465.807 -15465.807 244.73222 244.73222 59219.266 59219.266 -184.53421 -184.53421 5000 -15333.267 -15333.267 -15465.073 -15465.073 254.98787 254.98787 59217.156 59217.156 136.00196 136.00196 Loop time of 70.2678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.519 hours/ns, 14.231 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.871 | 69.871 | 69.871 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23849 | 0.23849 | 0.23849 | 0.0 | 0.34 Other | | 0.03963 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 486038 ave 486038 max 486038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486038 Ave neighs/atom = 121.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.740607233873, Press = -102.404419242037 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15333.267 -15333.267 -15465.073 -15465.073 254.98787 254.98787 59217.156 59217.156 136.00196 136.00196 6000 -15338.73 -15338.73 -15466.261 -15466.261 246.71659 246.71659 59212.034 59212.034 3.6959209 3.6959209 Loop time of 68.9954 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.165 hours/ns, 14.494 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.282 | 68.282 | 68.282 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12627 | 0.12627 | 0.12627 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50666 | 0.50666 | 0.50666 | 0.0 | 0.73 Other | | 0.08053 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 486142 ave 486142 max 486142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486142 Ave neighs/atom = 121.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.111932429149, Press = 19.8507923966619 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15338.73 -15338.73 -15466.261 -15466.261 246.71659 246.71659 59212.034 59212.034 3.6959209 3.6959209 7000 -15332.315 -15332.315 -15464.664 -15464.664 256.03707 256.03707 59259.029 59259.029 -1111.8654 -1111.8654 Loop time of 69.4933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.304 hours/ns, 14.390 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.964 | 68.964 | 68.964 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059749 | 0.059749 | 0.059749 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36994 | 0.36994 | 0.36994 | 0.0 | 0.53 Other | | 0.09994 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 486324 ave 486324 max 486324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486324 Ave neighs/atom = 121.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.203110759799, Press = -21.004755351279 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15332.315 -15332.315 -15464.664 -15464.664 256.03707 256.03707 59259.029 59259.029 -1111.8654 -1111.8654 8000 -15333.465 -15333.465 -15464.35 -15464.35 253.20764 253.20764 59182.2 59182.2 1213.9276 1213.9276 Loop time of 69.351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.264 hours/ns, 14.419 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.868 | 68.868 | 68.868 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09902 | 0.09902 | 0.09902 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32416 | 0.32416 | 0.32416 | 0.0 | 0.47 Other | | 0.05992 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 485116 ave 485116 max 485116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485116 Ave neighs/atom = 121.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.10424284579, Press = 6.44323738444125 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15333.465 -15333.465 -15464.35 -15464.35 253.20764 253.20764 59182.2 59182.2 1213.9276 1213.9276 9000 -15335.519 -15335.519 -15468.323 -15468.323 256.91876 256.91876 59200.802 59200.802 -73.589226 -73.589226 Loop time of 69.1897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.219 hours/ns, 14.453 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.59 | 68.59 | 68.59 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42016 | 0.42016 | 0.42016 | 0.0 | 0.61 Other | | 0.05996 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 486810 ave 486810 max 486810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486810 Ave neighs/atom = 121.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.524605582984, Press = -1.253436114838 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15335.519 -15335.519 -15468.323 -15468.323 256.91876 256.91876 59200.802 59200.802 -73.589226 -73.589226 10000 -15334.907 -15334.907 -15464.523 -15464.523 250.75108 250.75108 59181.355 59181.355 1254.2482 1254.2482 Loop time of 69.3678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.269 hours/ns, 14.416 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.948 | 68.948 | 68.948 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059122 | 0.059122 | 0.059122 | 0.0 | 0.09 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.34115 | 0.34115 | 0.34115 | 0.0 | 0.49 Other | | 0.01962 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 487606 ave 487606 max 487606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487606 Ave neighs/atom = 121.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.524042740456, Press = -9.04961326633558 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15334.907 -15334.907 -15464.523 -15464.523 250.75108 250.75108 59181.355 59181.355 1254.2482 1254.2482 11000 -15337.494 -15337.494 -15468.172 -15468.172 252.80548 252.80548 59171.288 59171.288 895.62558 895.62558 Loop time of 66.7255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.535 hours/ns, 14.987 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.252 | 66.252 | 66.252 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079031 | 0.079031 | 0.079031 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3744 | 0.3744 | 0.3744 | 0.0 | 0.56 Other | | 0.01966 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 487450 ave 487450 max 487450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487450 Ave neighs/atom = 121.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.313517352004, Press = 2.20301548298315 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15337.494 -15337.494 -15468.172 -15468.172 252.80548 252.80548 59171.288 59171.288 895.62558 895.62558 12000 -15333.185 -15333.185 -15464.51 -15464.51 254.05789 254.05789 59304.466 59304.466 -2451.5712 -2451.5712 Loop time of 65.6664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.241 hours/ns, 15.228 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.069 | 65.069 | 65.069 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059113 | 0.059113 | 0.059113 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47801 | 0.47801 | 0.47801 | 0.0 | 0.73 Other | | 0.05981 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488068 ave 488068 max 488068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488068 Ave neighs/atom = 122.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272802549603, Press = -1.56416609062492 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15333.185 -15333.185 -15464.51 -15464.51 254.05789 254.05789 59304.466 59304.466 -2451.5712 -2451.5712 13000 -15336.634 -15336.634 -15467.581 -15467.581 253.32639 253.32639 59191.958 59191.958 410.24084 410.24084 Loop time of 65.8379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.288 hours/ns, 15.189 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.48 | 65.48 | 65.48 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13931 | 0.13931 | 0.13931 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19913 | 0.19913 | 0.19913 | 0.0 | 0.30 Other | | 0.01962 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483966 ave 483966 max 483966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483966 Ave neighs/atom = 120.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.446360717798, Press = -2.21526215474784 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15336.634 -15336.634 -15467.581 -15467.581 253.32639 253.32639 59191.958 59191.958 410.24084 410.24084 14000 -15331.947 -15331.947 -15465.803 -15465.803 258.95308 258.95308 59181.296 59181.296 1065.061 1065.061 Loop time of 75.3481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.930 hours/ns, 13.272 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.814 | 74.814 | 74.814 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099169 | 0.099169 | 0.099169 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39508 | 0.39508 | 0.39508 | 0.0 | 0.52 Other | | 0.0399 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 487360 ave 487360 max 487360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487360 Ave neighs/atom = 121.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.361055292359, Press = 0.763558551058816 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15331.947 -15331.947 -15465.803 -15465.803 258.95308 258.95308 59181.296 59181.296 1065.061 1065.061 15000 -15336.008 -15336.008 -15466.558 -15466.558 252.55911 252.55911 59214.63 59214.63 -128.96622 -128.96622 Loop time of 77.2652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.463 hours/ns, 12.942 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.697 | 76.697 | 76.697 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37833 | 0.37833 | 0.37833 | 0.0 | 0.49 Other | | 0.03982 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 487154 ave 487154 max 487154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487154 Ave neighs/atom = 121.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.50142725554, Press = 1.0309962586039 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15336.008 -15336.008 -15466.558 -15466.558 252.55911 252.55911 59214.63 59214.63 -128.96622 -128.96622 16000 -15331.472 -15331.472 -15465.83 -15465.83 259.92411 259.92411 59240.017 59240.017 -614.09081 -614.09081 Loop time of 78.8897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.914 hours/ns, 12.676 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.149 | 78.149 | 78.149 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13906 | 0.13906 | 0.13906 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52196 | 0.52196 | 0.52196 | 0.0 | 0.66 Other | | 0.0799 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 486732 ave 486732 max 486732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486732 Ave neighs/atom = 121.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.545985628227, Press = -4.41881607351514 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15331.472 -15331.472 -15465.83 -15465.83 259.92411 259.92411 59240.017 59240.017 -614.09081 -614.09081 17000 -15337.623 -15337.623 -15467.949 -15467.949 252.12332 252.12332 59174.214 59174.214 792.87412 792.87412 Loop time of 78.41 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.781 hours/ns, 12.753 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.841 | 77.841 | 77.841 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42965 | 0.42965 | 0.42965 | 0.0 | 0.55 Other | | 0.01982 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 485420 ave 485420 max 485420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485420 Ave neighs/atom = 121.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.489511585072, Press = -0.892760571601321 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15337.623 -15337.623 -15467.949 -15467.949 252.12332 252.12332 59174.214 59174.214 792.87412 792.87412 18000 -15334.071 -15334.071 -15466.03 -15466.03 255.28499 255.28499 59192.25 59192.25 661.69478 661.69478 Loop time of 77.8388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.622 hours/ns, 12.847 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.019 | 77.019 | 77.019 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059394 | 0.059394 | 0.059394 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.74087 | 0.74087 | 0.74087 | 0.0 | 0.95 Other | | 0.01989 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488060 ave 488060 max 488060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488060 Ave neighs/atom = 122.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.443444734621, Press = -0.499925674335928 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15334.071 -15334.071 -15466.03 -15466.03 255.28499 255.28499 59192.25 59192.25 661.69478 661.69478 19000 -15337.221 -15337.221 -15468.435 -15468.435 253.84182 253.84182 59165.429 59165.429 1060.0721 1060.0721 Loop time of 75.0835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.857 hours/ns, 13.318 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.408 | 74.408 | 74.408 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088731 | 0.088731 | 0.088731 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56647 | 0.56647 | 0.56647 | 0.0 | 0.75 Other | | 0.01982 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 486554 ave 486554 max 486554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486554 Ave neighs/atom = 121.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357167071171, Press = -0.781993113047009 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15337.221 -15337.221 -15468.435 -15468.435 253.84182 253.84182 59165.429 59165.429 1060.0721 1060.0721 20000 -15335.539 -15335.539 -15466.646 -15466.646 253.63638 253.63638 59183.908 59183.908 784.63156 784.63156 Loop time of 74.8782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.800 hours/ns, 13.355 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.216 | 74.216 | 74.216 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45031 | 0.45031 | 0.45031 | 0.0 | 0.60 Other | | 0.0597 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 487992 ave 487992 max 487992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487992 Ave neighs/atom = 121.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.230929103561, Press = 0.923467936265059 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15335.539 -15335.539 -15466.646 -15466.646 253.63638 253.63638 59183.908 59183.908 784.63156 784.63156 21000 -15331.063 -15331.063 -15462.451 -15462.451 254.17922 254.17922 59312.689 59312.689 -2310.0217 -2310.0217 Loop time of 71.5832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.884 hours/ns, 13.970 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.155 | 71.155 | 71.155 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039239 | 0.039239 | 0.039239 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34936 | 0.34936 | 0.34936 | 0.0 | 0.49 Other | | 0.03985 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 487394 ave 487394 max 487394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487394 Ave neighs/atom = 121.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.290045000778, Press = -4.01495540102193 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15331.063 -15331.063 -15462.451 -15462.451 254.17922 254.17922 59312.689 59312.689 -2310.0217 -2310.0217 22000 -15336.954 -15336.954 -15466.919 -15466.919 251.42692 251.42692 59207.789 59207.789 -2.7521156 -2.7521156 Loop time of 65.3764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.3.273 ns/day, 18.856 hours/ns, 14.731 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.222 | 67.222 | 67.222 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47068 | 0.47068 | 0.47068 | 0.0 | 0.69 Other | | 0.03969 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481822 ave 481822 max 481822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481822 Ave neighs/atom = 120.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213572634051, Press = -2.13972011257528 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15308.939 -15308.939 -15454.655 -15454.655 281.89702 281.89702 59299.198 59299.198 -284.99717 -284.99717 23000 -15313.142 -15313.142 -15455.64 -15455.64 275.67198 275.67198 59345.783 59345.783 -1907.526 -1907.526 Loop time of 60.6933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.859 hours/ns, 16.476 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.235 | 60.235 | 60.235 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040217 | 0.040217 | 0.040217 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37849 | 0.37849 | 0.37849 | 0.0 | 0.62 Other | | 0.03975 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482386 ave 482386 max 482386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482386 Ave neighs/atom = 120.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.291837746566, Press = -0.569220750151738 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15313.142 -15313.142 -15455.64 -15455.64 275.67198 275.67198 59345.783 59345.783 -1907.526 -1907.526 24000 -15313.592 -15313.592 -15454.006 -15454.006 271.64123 271.64123 59321.129 59321.129 -919.68413 -919.68413 Loop time of 58.3041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.196 hours/ns, 17.151 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.752 | 57.752 | 57.752 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15993 | 0.15993 | 0.15993 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3723 | 0.3723 | 0.3723 | 0.0 | 0.64 Other | | 0.01986 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481540 ave 481540 max 481540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481540 Ave neighs/atom = 120.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.276076063094, Press = -0.753600684784928 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15313.592 -15313.592 -15454.006 -15454.006 271.64123 271.64123 59321.129 59321.129 -919.68413 -919.68413 25000 -15316.539 -15316.539 -15455.749 -15455.749 269.31135 269.31135 59274.312 59274.312 136.57974 136.57974 Loop time of 51.7972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.388 hours/ns, 19.306 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.285 | 51.285 | 51.285 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08029 | 0.08029 | 0.08029 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41189 | 0.41189 | 0.41189 | 0.0 | 0.80 Other | | 0.01993 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482266 ave 482266 max 482266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482266 Ave neighs/atom = 120.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.271290518204, Press = -0.586724401304584 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15316.539 -15316.539 -15455.749 -15455.749 269.31135 269.31135 59274.312 59274.312 136.57974 136.57974 26000 -15312.978 -15312.978 -15453.486 -15453.486 271.82316 271.82316 59268.419 59268.419 730.72716 730.72716 Loop time of 47.1281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.091 hours/ns, 21.219 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.794 | 46.794 | 46.794 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079153 | 0.079153 | 0.079153 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23543 | 0.23543 | 0.23543 | 0.0 | 0.50 Other | | 0.0196 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484116 ave 484116 max 484116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484116 Ave neighs/atom = 121.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.276807967025, Press = 0.923566795196412 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15312.978 -15312.978 -15453.486 -15453.486 271.82316 271.82316 59268.419 59268.419 730.72716 730.72716 27000 -15312.613 -15312.613 -15455.374 -15455.374 276.18201 276.18201 59307.182 59307.182 -679.63509 -679.63509 Loop time of 49.2643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.685 hours/ns, 20.299 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.803 | 48.803 | 48.803 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040014 | 0.040014 | 0.040014 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38137 | 0.38137 | 0.38137 | 0.0 | 0.77 Other | | 0.03992 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483454 ave 483454 max 483454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483454 Ave neighs/atom = 120.864 Neighbor list builds = 0 Dangerous builds = 0 59286.7086472782 LAMMPS calculation completed