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 = 3.304 3.304 3.304 Created orthogonal box = (0 0 0) to (33.04 33.04 33.04) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000290155 secs Initial system volume: 36067.8393638753 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 = 7.58191 ghost atom cutoff = 7.58191 binsize = 3.79095, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58191 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16124.253 -16124.253 -16200 -16200 293.15 293.15 36067.839 36067.839 2243.1442 2243.1442 1000 -16046.641 -16046.641 -16124.104 -16124.104 299.79091 299.79091 36153.735 36153.735 3501.8689 3501.8689 Loop time of 9.06261 on 1 procs for 1000 steps with 2000 atoms Performance: 9.534 ns/day, 2.517 hours/ns, 110.344 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8214 | 8.8214 | 8.8214 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06451 | 0.06451 | 0.06451 | 0.0 | 0.71 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16511 | 0.16511 | 0.16511 | 0.0 | 1.82 Other | | 0.01159 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16046.641 -16046.641 -16124.104 -16124.104 299.79091 299.79091 36153.735 36153.735 3501.8689 3501.8689 2000 -16046.403 -16046.403 -16125.319 -16125.319 305.41286 305.41286 36174.29 36174.29 2426.6961 2426.6961 Loop time of 9.46206 on 1 procs for 1000 steps with 2000 atoms Performance: 9.131 ns/day, 2.628 hours/ns, 105.685 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2616 | 9.2616 | 9.2616 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024622 | 0.024622 | 0.024622 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16492 | 0.16492 | 0.16492 | 0.0 | 1.74 Other | | 0.01087 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222832 ave 222832 max 222832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222832 Ave neighs/atom = 111.416 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16056.879 -16056.879 -16130.584 -16130.584 285.24734 285.24734 36224.125 36224.125 -775.18733 -775.18733 3000 -16058.433 -16058.433 -16132.584 -16132.584 286.97205 286.97205 36210.638 36210.638 45.271487 45.271487 Loop time of 7.19146 on 1 procs for 1000 steps with 2000 atoms Performance: 12.014 ns/day, 1.998 hours/ns, 139.054 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9757 | 6.9757 | 6.9757 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078676 | 0.078676 | 0.078676 | 0.0 | 1.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12579 | 0.12579 | 0.12579 | 0.0 | 1.75 Other | | 0.01122 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223144 ave 223144 max 223144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223144 Ave neighs/atom = 111.572 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16058.433 -16058.433 -16132.584 -16132.584 286.97205 286.97205 36210.638 36210.638 45.271487 45.271487 4000 -16054.935 -16054.935 -16129.867 -16129.867 289.99469 289.99469 36214.826 36214.826 -21.097492 -21.097492 Loop time of 9.1994 on 1 procs for 1000 steps with 2000 atoms Performance: 9.392 ns/day, 2.555 hours/ns, 108.703 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9382 | 8.9382 | 8.9382 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044378 | 0.044378 | 0.044378 | 0.0 | 0.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20586 | 0.20586 | 0.20586 | 0.0 | 2.24 Other | | 0.01095 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223168 ave 223168 max 223168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223168 Ave neighs/atom = 111.584 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16054.935 -16054.935 -16129.867 -16129.867 289.99469 289.99469 36214.826 36214.826 -21.097492 -21.097492 5000 -16059.664 -16059.664 -16126.628 -16126.628 259.15983 259.15983 36197.661 36197.661 479.32675 479.32675 Loop time of 9.54837 on 1 procs for 1000 steps with 2000 atoms Performance: 9.049 ns/day, 2.652 hours/ns, 104.730 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4074 | 9.4074 | 9.4074 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024476 | 0.024476 | 0.024476 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10543 | 0.10543 | 0.10543 | 0.0 | 1.10 Other | | 0.01102 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223102 ave 223102 max 223102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223102 Ave neighs/atom = 111.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 261.609080416944, Press = 65.3335395934003 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16059.664 -16059.664 -16126.628 -16126.628 259.15983 259.15983 36197.661 36197.661 479.32675 479.32675 6000 -16056.814 -16056.814 -16128.179 -16128.179 276.19026 276.19026 36217.892 36217.892 -320.54198 -320.54198 Loop time of 8.28137 on 1 procs for 1000 steps with 2000 atoms Performance: 10.433 ns/day, 2.300 hours/ns, 120.753 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0371 | 8.0371 | 8.0371 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044575 | 0.044575 | 0.044575 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16853 | 0.16853 | 0.16853 | 0.0 | 2.04 Other | | 0.03118 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222924 ave 222924 max 222924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222924 Ave neighs/atom = 111.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.533826521759, Press = -53.2199410735999 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16056.814 -16056.814 -16128.179 -16128.179 276.19026 276.19026 36217.892 36217.892 -320.54198 -320.54198 7000 -16059.714 -16059.714 -16130.475 -16130.475 273.85109 273.85109 36193.223 36193.223 1001.862 1001.862 Loop time of 9.31901 on 1 procs for 1000 steps with 2000 atoms Performance: 9.271 ns/day, 2.589 hours/ns, 107.307 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0949 | 9.0949 | 9.0949 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024743 | 0.024743 | 0.024743 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 1.59 Other | | 0.0513 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 00 0 0 0 0 0 FullNghs: 222766 ave 222766 max 222766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222766 Ave neighs/atom = 111.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.337665418217, Press = -3.35497332725326 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16047.877 -16047.877 -16125.168 -16125.168 299.12663 299.12663 36276.172 36276.172 -2842.7987 -2842.7987 8000 -16044.865 -16044.865 -16118.091 -16118.091 283.39518 283.39518 36252.444 36252.444 -1384.0427 -1384.0427 Loop time of 8.65305 on 1 procs for 1000 steps with 2000 atoms Performance: 9.985 ns/day, 2.404 hours/ns, 115.566 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3787 | 8.3787 | 8.3787 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06479 | 0.06479 | 0.06479 | 0.0 | 0.75 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19848 | 0.19848 | 0.19848 | 0.0 | 2.29 Other | | 0.01102 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222836 ave 222836 max 222836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222836 Ave neighs/atom = 111.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471090992074, Press = 9.45536447888988 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16044.865 -16044.865 -16118.091 -16118.091 283.39518 283.39518 36252.444 36252.444 -1384.0427 -1384.0427 9000 -16049.264 -16049.264 -16121.822 -16121.822 280.80872 280.80872 36264.797 36264.797 -2252.9025 -2252.9025 Loop time of 9.4109 on 1 procs for 1000 steps with 2000 atoms Performance: 9.181 ns/day, 2.614 hours/ns, 106.260 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1868 | 9.1868 | 9.1868 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084746 | 0.084746 | 0.084746 | 0.0 | 0.90 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12832 | 0.12832 | 0.12832 | 0.0 | 1.36 Other | | 0.01098 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222426 ave 222426 max 222426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222426 Ave neighs/atom = 111.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.913141114043, Press = 12.3472103867303 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16049.264 -16049.264 -16121.822 -16121.822 280.80872 280.80872 36264.797 36264.797 -2252.9025 -2252.9025 10000 -16048.26 -16048.26 -16121.741 -16121.741 317.02073 317.02073 36252.314 36252.314 -813.06412 -813.06412 Loop time of 8.51577 on 1 procs for 1000 steps with 2000 atoms Performance: 10.146 ns/day, 2.365 hours/ns, 117.429 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2322 | 8.2322 | 8.2322 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024655 | 0.024655 | 0.024655 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24805 | 0.24805 | 0.24805 | 0.0 | 2.91 Other | | 0.01078 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222532 ave 222532 max 222532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222532 Ave neighs/atom = 111.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.537307497738, Press = -14.5522808993667 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16028.077 -16028.077 -16109.993 -16109.993 317.02073 317.02073 36252.314 36252.314 -813.06412 -813.06412 11000 -16025.626 -16025.626 -16115.073 -16115.073 346.17245 346.17245 36225.06 36225.06 594.87758 594.87758 Loop time of 9.35607 on 1 procs for 1000 steps with 2000 atoms Performance: 9.235 ns/day, 2.599 hours/ns, 106.883 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0826 | 9.0826 | 9.0826 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23852 | 0.23852 | 0.23852 | 0.0 | 2.55 Other | | 0.01076 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222152 ave 222152 max 222152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222152 Ave neighs/atom = 111.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.560508729402, Press = -15.2995736105343 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16025.626 -16025.626 -16115.073 -16115.073 346.17245 346.17245 36225.06 36225.06 594.87758 594.87758 12000 -16030.311 -16030.311 -16114.636 -16114.636 326.34442 326.34442 36226.518 36226.518 353.79439 353.79439 Loop time of 8.64531 on 1 procs for 1000 steps with 2000 atoms Performance: 9.994 ns/day, 2.401 hours/ns, 115.670 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3817 | 8.3817 | 8.3817 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024524 | 0.024524 | 0.024524 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22809 | 0.22809 | 0.22809 | 0.0 | 1.47 Other | | 0.03122 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223056 ave 223056 max 223056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223056 Ave neighs/atom = 111.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.285101618297, Press = 1.05208337967354 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16068.455 -16068.455 -16135.081 -16135.081 257.85088 257.85088 36218.345 36218.345 -841.54222 -841.54222 13000 -16068.106 -16068.106 -16132.745 -16132.745 250.15875 250.15875 36151.611 36151.611 2795.9568 2795.9568 Loop time of 9.40579 on 1 procs for 1000 steps with 2000 atoms Performance: 9.186 ns/day, 2.613 hours/ns, 106.318 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2117 | 9.2117 | 9.2117 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05446 | 0.05446 | 0.05446 | 0.0 | 0.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12842 | 0.12842 | 0.12842 | 0.0 | 1.37 Other | | 0.01115 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223186 ave 223186 max 223186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223186 Ave neighs/atom = 111.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.23167556765, Press = 0.802215054369077 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16068.106 -16068.106 -16132.745 -16132.745 250.15875 250.15875 36151.611 36151.611 2795.9568 2795.9568 14000 -16069.054 -16069.054 -16134.173 -16134.173 252.01665 252.01665 36202.865 36202.865 17.255806 17.255806 Loop time of 9.1831 on 1 procs for 1000 steps with 2000 atoms Performance: 9.409 ns/day, 2.551 hours/ns, 108.896 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8988 | 8.8988 | 8.8988 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084536 | 0.084536 | 0.084536 | 0.0 | 0.92 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.18855 | 0.18855 | 0.18855 | 0.0 | 2.05 Other | | 0.01119 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223198 ave 223198 max 223198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223198 Ave neighs/atom = 111.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965145817175, Press = -6.72400634433503 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_meal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16050.132 -16050.132 -16125.349 -16125.349 291.10003 291.10003 36262.938 36262.938 -2437.099 -2437.099 15000 -16048.702 -16048.702 -16120.564 -16120.564 278.11704 278.11704 36237.563 36237.563 -953.15318 -953.15318 Loop time of 9.35609 on 1 procs for 1000 steps with 2000 atoms Performance: 9.235 ns/day, 2.599 hours/ns, 106.882 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2128 | 9.2128 | 9.2128 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024136 | 0.024136 | 0.024136 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10832 | 0.10832 | 0.10832 | 0.0 | 1.16 Other | | 0.01081 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222672 ave 222672 max 222672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222672 Ave neighs/atom = 111.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.181774270251, Press = 1.57865653199808 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16048.702 -16048.702 -16120.564 -16120.564 278.11704 278.11704 36237.563 36237.563 -953.15318 -953.15318 16000 -16048.941 -16048.941 -16125.81 -16125.81 297.49016 297.49016 36216.84 36216.84 168.72757 168.72757 Loop time of 9.12835 on 1 procs for 1000 steps with 2000 atoms Performance: 9.465 ns/day, 2.536 hours/ns, 109.549 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9242 | 8.9242 | 8.9242 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02477 | 0.02477 | 0.02477 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16844 | 0.16844 | 0.16844 | 0.0 | 1.85 Other | | 0.01091 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222386 ave 222386 max 222386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222386 Ave neighs/atom = 111.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.134553917282, Press = 3.0551630555507 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16048.941 -16048.941 -16125.81 -16125.81 297.49016 297.49016 36216.84 36216.84 168.72757 168.72757 17000 -16050.756 -16050.756 -16122.211 -16122.211 276.53872 276.53872 36239.268 36239.268 -1011.3131 -1011.3131 Loop time of 8.30504 on 1 procs for 1000 steps with 2000 atoms Performance: 10.403 ns/day, 2.307 hours/ns, 120.409 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0812 | 8.0812 | 8.0812 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04486 | 0.04486 | 0.04486 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14804 | 0.14804 | 0.14804 | 0.0 | 1.78 Other | | 0.03092 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222858 ave 222858 max 222858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222858 Ave neighs/atom = 111.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871750586727, Press = 3.42071352704731 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16050.756 -16050.756 -16122.211 -16122.211 276.53872 276.53872 36239.268 36239.268 -1011.3131 -1011.3131 18000 -16045.649 -16045.649 -16124.287 -16124.287 304.33811 304.33811 36232.65 36232.65 -585.53043 -585.53043 Loop time of 9.05184 on 1 procs for 1000 steps with 2000 atoms Performance: 9.545 ns/day, 2.514 hours/ns, 110.475 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7668 | 8.7668 | 8.7668 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064818 | 0.064818 | 0.064818 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16916 | 0.16916 | 0.16916 | 0.0 | 1.87 Other | | 0.051 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222650 ave 222650 max 222650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222650 Ave neighs/atom = 111.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965598914216, Press = 1.50331908061 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16045.649 -16045.649 -16124.287 -16124.287 304.33811 304.33811 36232.65 36232.65 -585.53043 -585.53043 19000 -16048.865 -16048.865 -16125.226 -16125.226 295.52485 295.52485 36216.706 36216.706 114.27306 114.27306 Loop time of 9.52479 on 1 procs for 1000 steps with 2000 atoms Performance: 9.071 ns/day, 2.646 hours/ns, 104.989 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3408 | 9.3408 | 9.3408 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024499 | 0.024499 | 0.024499 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12842 | 0.12842 | 0.12842 | 0.0 | 1.35 Other | | 0.03102 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222652 ave 222652 max 222652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222652 Ave neighs/atom = 111.326 Neighbor list builds = 0 Dangerous angerous builds = 0 flag: Temp = 252.820117869725, Press = -4.71311345823044 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16070.104 -16070.104 -16134.321 -16134.321 248.52592 248.52592 36205.587 36205.587 -155.7801 -155.7801 20000 -16071.133 -16071.133 -16135.585 -16135.585 249.43825 249.43825 36226.172 36226.172 -1427.6612 -1427.6612 Loop time of 8.89444 on 1 procs for 1000 steps with 2000 atoms Performance: 9.714 ns/day, 2.471 hours/ns, 112.430 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.69 | 8.69 | 8.69 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044442 | 0.044442 | 0.044442 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 1.67 Other | | 0.01143 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223176 ave 223176 max 223176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223176 Ave neighs/atom = 111.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849002800786, Press = -1.58914552024229 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16071.133 -16071.133 -16135.585 -16135.585 249.43825 249.43825 36226.172 36226.172 -1427.6612 -1427.6612 21000 -16071.823 -16071.823 -16133.057 -16133.057 236.98074 236.98074 36216.253 36216.253 -772.35939 -772.35939 Loop time of 9.38809 on 1 procs for 1000 steps with 2000 atoms Performance: 9.203 ns/day, 2.608 hours/ns, 106.518 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2014 | 9.2014 | 9.2014 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044205 | 0.044205 | 0.044205 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1309 | 0.1309 | 0.1309 | 0.0 | 1.39 Other | | 0.01157 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223170 ave 223170 max 223170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223170 Ave neighs/atom = 111.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.822832500194, Press = 0.0987446839833543 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16071.823 -16071.823 -16133.057 -16133.057 236.98074 236.98074 36216.253 36216.253 -772.35939 -772.35939 22000 -16068.4 -16068.4 -16132.043 -16132.043 246.30564 246.30564 36176.012 36176.012 1500.9899 1500.9899 Loop time of 8.57416 on 1 procs for 1000 steps with 2000 atoms Performance: 10.077 ns/day, 2.382 hours/ns, 116.630 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4098 | 8.4098 | 8.4098 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044312 | 0.044312 | 0.044312 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10883 | 0.10883 | 0.10883 | 0.0 | 1.27 Other | | 0.01121 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223124 ave 223124 max 223124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223124 Ave neighs/atom = 111.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.835923060438, Press = 0.631118644981914 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16068.4 -16068.4 -16132.043 -16132.043 246.30564 246.30564 36176.012 36176.012 1500.9899 1500.9899 23000 -16073.623 -16073.623 -16139.1 -16139.1 253.40084 253.40084 36167.837 36167.837 1500.6183 1500.6183 Loop time of 8.49319 on 1 procs for 1000 steps with 2000 atoms Performance: 10.173 ns/day, 2.359 hours/ns, 117.741 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2286 | 8.2286 | 8.2286 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06419 | 0.06419 | 0.06419 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 1.76 Other | | 0.0512 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223198 ave 223198 max 223198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223198 Ave neighs/atom = 111.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.74359969185, Press = -2.20565253341906 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16073.623 -16073.623 -16139.1 -16139.1 253.40084 253.40084 36167.837 36167.837 1500.6183 1500.6183 24000 -16068.071 -16068.071 -16135.285 -16135.285 260.12303 260.12303 36226.428 36226.428 -1258.5537 -1258.5537 Loop time of 8.35119 on 1 procs for 1000 steps with 2000 atoms Performance: 10.346 ns/day, 2.320 hours/ns, 119.743 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0557 | 8.0557 | 8.0557 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094785 | 0.094785 | 0.094785 | 0.0 | 1.13 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18932 | 0.18932 | 0.18932 | 0.0 | 2.27 Other | | 0.01134 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223384 ave 223384 max 223384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223384 Ave neighs/atom = 111.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.62271185269, Press = -2.25933865896749 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16068.071 -16068.071 -16135.285 -16135.285 260.12303 260.12303 36226.428 36226.428 -1258.5537 -1258.5537 25000 -16070.946 -16070.946 -16135.566 -16135.566 250.08617 250.08617 36226.73 36226.73 -1544.1257 -1544.1257 Loop time of 8.95742 on 1 procs for 1000 steps with 2000 atoms Performance: 9.646 ns/day, 2.488 hours/ns, 111.639 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7128 | 8.7128 | 8.7128 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064254 | 0.064254 | 0.064254 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16912 | 0.16912 | 0.16912 | 0.0 | 1.89 Other | | 0.01121 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223250 ave 223250 max 223250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223250 Ave neighs/atom = 111.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.655384035118, Press = -0.373875203547877 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16070.946 -16070.946 -16135.566 -16135.566 250.08617 250.08617 36226.73 36226.73 -1544.1257 -1544.1257 26000 -16067.948 -16067.948 -16134.58 -16134.58 257.87152 257.87152 36183.746 36183.746 1083.5233 1083.5233 Loop time of 9.1663 on 1 procs for 1000 steps with 2000 atoms Performance: 9.426 ns/day, 2.546 hours/ns, 109.095 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9233 | 8.9233 | 8.9233 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044168 | 0.044168 | 0.044168 | 0.0 | 0.48 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.12782 | 0.12782 | 0.12782 | 0.0 | 1.39 Other | | 0.07094 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223160 ave 223160 max 223160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223160 Ave neighs/atom = 111.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.6810543872, Press = 1.6978251394523 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16067.948 -16067.948 -16134.58 -16134.58 257.87152 257.87152 36183.746 36183.746 1083.5233 1083.5233 27000 -16071.324 -16071.324 -16136.219 -16136.219 251.14911 251.14911 36152.913 36152.913 2423.4044 2423.4044 Loop time of 8.78693 on 1 procs for 1000 steps with 2000 atoms Performance: 9.833 ns/day, 2.441 hours/ns, 113.805 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5831 | 8.5831 | 8.5831 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064049 | 0.064049 | 0.064049 | 0.0 | 0.73 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12877 | 0.12877 | 0.12877 | 0.0 | 1.47 Other | | 0.01096 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223252 ave 223252 max 223252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223252 Ave neighs/atom = 111.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.67350206246, Press = -1.78325386192091 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16071.324 -16071.324 -16136.219 -16136.219 251.14911 251.14911 36152.913 36152.913 2423.4044 2423.4044 28000 -16069.769 -16069.769 -16133.098 -16133.098 245.08837 245.08837 36218.657 36218.657 -890.30229 -890.30229 Loop time of 7.68001 on 1 procs for 1000 steps with 2000 atoms Performance: 11.250 ns/day, 2.133 hours/ns, 130.208 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4968 | 7.4968 | 7.4968 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023672 | 0.023672 | 0.023672 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14855 | 0.14855 | 0.14855 | 0.0 | 1.93 Other | | 0.01094 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223354 ave 223354 max 223354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223354 Ave neighs/atom = 111.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.697754626731, Press = -1.08512308464412 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16069.769 -16069.769 -16133.098 -16133.098 245.08837 245.08837 36218.657 36218.657 -890.30229 -890.30229 29000 -16066.051 -16066.051 -16133.444 -16133.444 260.81482 260.81482 36193.769 36193.769 471.13491 471.13491 Loop time of 7.94469 on 1 procs for 1000 steps with 2000 atoms Performance: 10.875 ns/day, 2.207 hours/ns, 125.870 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7403 | 7.7403 | 7.7403 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063979 | 0.063979 | 0.063979 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12944 | 0.12944 | 0.12944 | 0.0 | 1.63 Other | | 0.01091 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223106 ave 223106 max 223106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223106 Ave neighs/atom = 111.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.812559339298, Press = -0.0781309636659515 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16066.051 -16066.051 -16133.444 -16133.444 260.81482 260.81482 36193.769 36193.769 471.13491 471.13491 30000 -16073.648 -16073.648 -16137.899 -16137.899 248.6572 248.6572 36204.52 36204.52 -429.48712 -429.48712 Loop time of 7.28069 on 1 procs for 1000 steps with 2000 atoms Performance: 11.867 ns/day, 2.022 hours/ns, 137.350 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1366 | 7.1366 | 7.1366 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024009 | 0.024009 | 0.024009 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10902 | 0.10902 | 0.10902 | 0.0 | 1.50 Other | | 0.011 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223214 ave 223214 max 223214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223214 Ave neighs/atom = 111.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.784827558435, Press = -1.19883834704025 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16073.648 -16073.648 -16137.899 -16137.899 248.6572 248.6572 36204.52 36204.52 -429.48712 -429.48712 31000 -16067.694 -16067.694 -16133.585 -16133.585 255.00529 255.00529 36219.9 36219.9 -758.60132 -758.60132 Loop time of 7.90565 on 1 procs for 1000 steps with 2000 atoms Performance: 10.929 ns/day, 2.196 hours/ns, 126.492 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7023 | 7.7023 | 7.7023 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024244 | 0.024244 | 0.024244 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 1.87 Other | | 0.03089 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223382 ave 223382 max 223382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223382 Ave neighs/atom = 111.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.730810491914, Press = -0.177040284562635 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16067.694 -16067.694 -16133.585 -16133.585 255.00529 255.00529 36219.9 36219.9 -758.60132 -758.60132 32000 -16068.254 -16068.254 -16133.126 -16133.126 251.06294 251.06294 36197.04 36197.04 350.33926 350.33926 Loop time of 8.14612 on 1 procs for 1000 steps with 2000 atoms Performance: 10.606 ns/day, 2.263 hours/ns, 122.758 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8812 | 7.8812 | 7.8812 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044239 | 0.044239 | 0.044239 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20944 | 0.20944 | 0.20944 | 0.0 | 2.57 Other | | 0.01118 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223142 ave 223142 max 223142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223142 Ave neighs/atom = 111.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.710099170808, Press = -0.592870530981296 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16068.254 -16068.254 -16133.126 -16133.126 251.06294 251.06294 36197.04 36197.04 350.33926 350.33926 33000 -16071.628 -16071.628 -16135.29 -16135.29 246.37829 246.37829 36185.938 36185.938 842.5541 842.5541 Loop time of 8.52545 on 1 procs for 1000 steps with 2000 atoms Performance: 10.134 ns/day, 2.368 hours/ns, 117.296 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3012 | 8.3012 | 8.3012 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044146 | 0.044146 | 0.044146 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16902 | 0.16902 | 0.16902 | 0.0 | 1.98 Other | | 0.01109 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223126 ave 223126 max 223126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223126 Ave neighs/atom = 111.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.678548836663, Press = -0.740704435422409 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16071.628 -16071.628 -16135.29 -16135.29 246.37829 246.37829 36185.938 36185.938 842.5541 842.5541 34000 -16066.717 -16066.717 -16133.118 -16133.118 256.97906 256.97906 36212.883 36212.883 -429.59185 -429.59185 Loop time of 8.20829 on 1 procs for 1000 steps with 2000 atoms Performance: 10.526 ns/day, 2.280 hours/ns, 121.828 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9843 | 7.9843 | 7.9843 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18869 | 0.18869 | 0.18869 | 0.0 | 2.30 Other | | 0.01129 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223354 ave 223354 max 223354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223354 Ave neighs/atom = 111.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.668913188155, Press = -1.971285331346 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16066.717 -16066.717 -16133.118 -16133.118 256.97906 256.97906 36212.883 36212.883 -429.59185 -429.59185 35000 -16068.777 -16068.777 -16133.421 -16133.421 250.17792 250.17792 36246.673 36246.673 -2362.6877 -2362.6877 Loop time of 7.74468 on 1 procs for 1000 steps with 2000 atoms Performance: 11.156 ns/day, 2.151 hours/ns, 129.121 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5617 | 7.5617 | 7.5617 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043899 | 0.043899 | 0.043899 | 0.0 | 0.57 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12824 | 0.12824 | 0.12824 | 0.0 | 1.66 Other | | 0.01086 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223210 ave 223210 max 223210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223210 Ave neighs/atom = 111.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.767772150055, Press = -0.539248973910391 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16068.777 -16068.777 -16133.421 -16133.421 250.17792 250.17792 36246.673 36246.673 -2362.6877 -2362.6877 36000 -16068.417 -16068.417 -16135.336 -16135.336 258.9841 258.9841 36197.799 36197.799 312.95394 312.95394 Loop time of 7.47818 on 1 procs for 1000 steps with 2000 atoms Performance: 11.554 ns/day, 2.077 hours/ns, 133.722 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3145 | 7.3145 | 7.3145 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023756 | 0.023756 | 0.023756 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.089027 | 0.089027 | 0.089027 | 0.0 | 1.19 Other | | 0.0509 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223098 ave 223098 max 223098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223098 Ave neighs/atom = 111.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.766582363124, Press = 0.269718858540283 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16068.417 -16068.417 -16135.336 -16135.336 258.9841 258.9841 36197.799 36197.799 312.95394 312.95394 37000 -16071.62 -16071.62 -16136.891 -16136.891 252.60522 252.60522 36158.513 36158.513 2145.3624 2145.3624 Loop time of 8.20026 on 1 procs for 1000 steps with 2000 atoms Performance: 10.536 ns/day, 2.278 hours/ns, 121.947 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9752 | 7.9752 | 7.9752 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044123 | 0.044123 | 0.044123 | 0.0 | 0.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12989 | 0.12989 | 0.12989 | 0.0 | 1.58 Other | | 0.05107 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223290 ave 223290 max 223290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223290 Ave neighs/atom = 111.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.766976546658, Press = -0.208766687768369 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16071.62 -16071.62 -16136.891 -16136.891 252.60522 252.60522 36158.513 36158.513 2145.3624 2145.3624 38000 -16066.932 -16066.932 -16133.887 -16133.887 259.12135 259.12135 36199.84 36199.84 231.37197 231.37197 Loop time of 6.98433 on 1 procs for 1000 steps with 2000 atoms Performance: 12.371 ns/day, 1.940 hours/ns, 143.178 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7511 | 6.7511 | 6.7511 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023547 | 0.023547 | 0.023547 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15871 | 0.15871 | 0.15871 | 0.0 | 2.27 Other | | 0.05098 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223374 ave 223374 max 223374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223374 Ave neighs/atom = 111.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.761670216345, Press = -1.96997548961342 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16066.932 -16066.932 -16133.887 -16133.887 259.12135 259.12135 36199.84 36199.84 231.37197 231.37197 39000 -16073.225 -16073.225 -16136.262 -16136.262 243.95741 243.95741 36255.425 36255.425 -3138.1385 -3138.1385 Loop time of 6.79294 on 1 procs for 1000 steps with 2000 atoms Performance: 12.719 ns/day, 1.887 hours/ns, 147.212 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.649 | 6.649 | 6.649 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023732 | 0.023732 | 0.023732 | 0.0 | 0.35 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.10927 | 0.10927 | 0.10927 | 0.0 | 1.61 Other | | 0.01092 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223288 ave 223288 max 223288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223288 Ave neighs/atom = 111.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.743488470948, Press = -1.10047984671602 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16073.225 -16073.225 -16136.262 -16136.262 243.95741 243.95741 36255.425 36255.425 -3138.1385 -3138.1385 40000 -16068.773 -16068.773 -16134.475 -16134.475 254.27685 254.27685 36201.557 36201.557 -72.252837 -72.252837 Loop time of 7.53181 on 1 procs for 1000 steps with 2000 atoms Performance: 11.471 ns/day, 2.092 hours/ns, 132.770 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3479 | 7.3479 | 7.3479 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04409 | 0.04409 | 0.04409 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12892 | 0.12892 | 0.12892 | 0.0 | 1.71 Other | | 0.01088 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223194 ave 223194 max 223194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223194 Ave neighs/atom = 111.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.703265701451, Press = 0.209065044773504 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16068.773 -16068.773 -16134.475 -16134.475 254.27685 254.27685 36201.557 36201.557 -72.252837 -72.252837 41000 -16069.834 -16069.834 -16134.089 -16134.089 248.67461 248.67461 36195.248 36195.248 416.59241 416.59241 Loop time of 8.18379 on 1 procs for 1000 steps with 2000 atoms Performance: 10.557 ns/day, 2.273 hours/ns, 122.193 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9592 | 7.9592 | 7.9592 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044164 | 0.044164 | 0.044164 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16943 | 0.16943 | 0.16943 | 0.0 | 2.07 Other | | 0.01094 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223250 ave 223250 max 223250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223250 Ave neighs/atom = 111.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.699335454798, Press = -0.239902251753018 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16069.834 -16069.834 -16134.089 -16134.089 248.67461 248.67461 36195.248 36195.248 416.59241 416.59241 42000 -16067.895 -16067.895 -16133.249 -16133.249 252.92389 252.92389 36202.396 36202.396 114.56375 114.56375 Loop time of 7.32424 on 1 procs for 1000 steps with 2000 atoms Performance: 11.796 ns/day, 2.035 hours/ns, 136.533 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0906 | 7.0906 | 7.0906 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023986 | 0.023986 | 0.023986 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1787 | 0.1787 | 0.1787 | 0.0 | 2.44 Other | | 0.0309 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223246 ave 223246 max 223246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223246 Ave neighs/atom = 111.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.745833552262, Press = -0.725658449606007 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16067.895 -16067.895 -16133.249 -16133.249 252.92389 252.92389 36202.396 36202.396 114.56375 114.56375 43000 -16069.544 -16069.544 -16135.047 -16135.047 253.50491 253.50491 36217.57 36217.57 -884.1757 -884.1757 Loop time of 7.71365 on 1 procs for 1000 steps with 2000 atoms Performance: 11.201 ns/day, 2.143 hours/ns, 129.640 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5278 | 7.5278 | 7.5278 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065757 | 0.065757 | 0.065757 | 0.0 | 0.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10912 | 0.10912 | 0.10912 | 0.0 | 1.41 Other | | 0.01099 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223192 ave 223192 max 223192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223192 Ave neighs/atom = 111.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.725880647008, Press = -0.943274303281343 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16069.544 -16069.544 -16135.047 -16135.047 253.50491 253.50491 36217.57 36217.57 -884.1757 -884.1757 44000 -16067.727 -16067.727 -16134.426 -16134.426 258.13199 258.13199 36226.062 36226.062 -1373.9115 -1373.9115 Loop time of 7.69189 on 1 procs for 1000 steps with 2000 atoms Performance: 11.233 ns/day, 2.137 hours/ns, 130.007 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4884 | 7.4884 | 7.4884 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044056 | 0.044056 | 0.044056 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12856 | 0.12856 | 0.12856 | 0.0 | 1.67 Other | | 0.03081 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223156 ave 223156 max 223156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223156 Ave neighs/atom = 111.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.734376302972, Press = 0.446641447034067 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16067.727 -16067.727 -16134.426 -16134.426 258.13199 258.13199 36226.062 36226.062 -1373.9115 -1373.9115 45000 -16072.864 -16072.864 -16136.442 -16136.442 246.05362 246.05362 36177.3 36177.3 1174.4592 1174.4592 Loop time of 8.42191 on 1 procs for 1000 steps with 2000 atoms Performance: 10.259 ns/day, 2.339 hours/ns, 118.738 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1992 | 8.1992 | 8.1992 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043829 | 0.043829 | 0.043829 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16792 | 0.16792 | 0.16792 | 0.0 | 1.99 Other | | 0.01093 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223152 ave 223152 max 223152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223152 Ave neighs/atom = 111.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.679268763085, Press = 0.210205465246927 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16072.864 -16072.864 -16136.442 -16136.442 246.05362 246.05362 36177.3 36177.3 1174.4592 1174.4592 46000 -16067.312 -16067.312 -16130.563 -16130.563 244.79131 244.79131 36198.79 36198.79 325.65971 325.65971 Loop time of 7.02731 on 1 procs for 1000 steps with 2000 atoms Performance: 12.295 ns/day, 1.952 hours/ns, 142.302 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.763 | 6.763 | 6.763 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024033 | 0.024033 | 0.024033 | 0.0 | 0.34 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22939 | 0.22939 | 0.22939 | 0.0 | 3.26 Other | | 0.01085 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223320 ave 223320 max 223320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223320 Ave neighs/atom = 111.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.652208972529, Press = -0.78395250838027 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16067.312 -16067.312 -16130.563 -16130.563 244.79131 244.79131 36198.79 36198.79 325.65971 325.65971 47000 -16070.489 -16070.489 -16135.408 -16135.408 251.24659 251.24659 36197.85 36197.85 179.52165 179.52165 Loop time of 7.62154 on 1 procs for 1000 steps with 2000 atoms Performance: 11.336 ns/day, 2.117 hours/ns, 131.207 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3974 | 7.3974 | 7.3974 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024263 | 0.024263 | 0.024263 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 2.22 Other | | 0.03077 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223044 ave 223044 max 223044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223044 Ave neighs/atom = 111.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.685445919043, Press = -0.687364887293795 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16070.489 -16070.489 -16135.408 -16135.408 251.24659 251.24659 36197.85 36197.85 179.52165 179.52165 48000 -16070.399 -16070.399 -16135.776 -16135.776 253.0165 253.0165 36256.464 36256.464 -2963.7259 -2963.7259 Loop time of 8.06953 on 1 procs for 1000 steps with 2000 atoms Performance: 10.707 ns/day, 2.242 hours/ns, 123.923 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8667 | 7.8667 | 7.8667 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063668 | 0.063668 | 0.063668 | 0.0 | 0.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12832 | 0.12832 | 0.12832 | 0.0 | 1.59 Other | | 0.0108 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223316 ave 223316 max 223316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223316 Ave neighs/atom = 111.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.700015420345, Press = -0.754086099092424 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16070.399 -16070.399 -16135.776 -16135.776 253.0165 253.0165 36256.464 36256.464 -2963.7259 -2963.7259 49000 -16068.811 -16068.811 -16135.299 -16135.299 257.31739 257.31739 36197.8 36197.8 263.51426 263.51426 Loop time of 6.65814 on 1 procs for 1000 steps with 2000 atoms Performance: 12.977 ns/day, 1.849 hours/ns, 150.192 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4551 | 6.4551 | 6.4551 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04387 | 0.04387 | 0.04387 | 0.0 | 0.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14829 | 0.14829 | 0.14829 | 0.0 | 2.23 Other | | 0.01085 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223168 ave 223168 max 223168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223168 Ave neighs/atom = 111.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.740293691017, Press = 1.04817526507046 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16068.811 -16068.811 -16135.299 -16135.299 257.31739 257.31739 36197.8 36197.8 263.51426 263.51426 50000 -16069.011 -16069.011 -16135.475 -16135.475 257.22446 257.22446 36173.358 36173.358 1570.2691 1570.2691 Loop time of 7.07705 on 1 procs for 1000 steps with 2000 atoms Performance: 12.208 ns/day, 1.966 hours/ns, 141.302 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.893 | 6.893 | 6.893 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024018 | 0.024018 | 0.024018 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14914 | 0.14914 | 0.14914 | 0.0 | 2.11 Other | | 0.0109 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223326 ave 223326 max 223326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223326 Ave neighs/atom = 111.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.730656997179, Press = -0.253376192914885 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16069.011 -16069.011 -16135.475 -16135.475 257.22446 257.22446 36173.358 36173.358 1570.2691 1570.2691 51000 -16067.902 -16067.902 -16131.449 -16131.449 245.93456 245.93456 36195.29 36195.29 452.26971 452.26971 Loop time of 8.47453 on 1 procs for 1000 steps with 2000 atoms Performance: 10.195 ns/day, 2.354 hours/ns, 118.001 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2506 | 8.2506 | 8.2506 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18894 | 0.18894 | 0.18894 | 0.0 | 2.23 Other | | 0.01105 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223284 ave 223284 max 223284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223284 Ave neighs/atom = 111.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.705291052774, Press = -0.703630444731702 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16067.902 -16067.902 -16131.449 -16131.449 245.93456 245.93456 36195.29 36195.29 452.26971 452.26971 52000 -16072.366 -16072.366 -16136.145 -16136.145 246.83219 246.83219 36227.483 36227.483 -1461.3329 -1461.3329 Loop time of 7.38591 on 1 procs for 1000 steps with 2000 atoms Performance: 11.698 ns/day, 2.052 hours/ns, 135.393 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1935 | 7.1935 | 7.1935 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043859 | 0.043859 | 0.043859 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13746 | 0.13746 | 0.13746 | 0.0 | 1.86 Other | | 0.01109 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223126 ave 223126 max 223126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223126 Ave neighs/atom = 111.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.700756711971, Press = -0.743711361744557 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16072.366 -16072.366 -16136.145 -16136.145 246.83219 246.83219 36227.483 36227.483 -1461.3329 -1461.3329 53000 -16068.271 -16068.271 -16134.317 -16134.317 255.60241 255.60241 36207.516 36207.516 -304.30477 -304.30477 Loop time of 7.07759 on 1 procs for 1000 steps with 2000 atoms Performance: 12.208 ns/day, 1.966 hours/ns, 141.291 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8739 | 6.8739 | 6.8739 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04357 | 0.04357 | 0.04357 | 0.0 | 0.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 2.11 Other | | 0.0107 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223288 ave 223288 max 223288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223288 Ave neighs/atom = 111.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.686073896102, Press = 0.230730477406146 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16068.271 -16068.271 -16134.317 -16134.317 255.60241 255.60241 36207.516 36207.516 -304.30477 -304.30477 54000 -16069.556 -16069.556 -16134.371 -16134.371 250.83982 250.83982 36160.993 36160.993 2150.7825 2150.7825 Loop time of 6.78102 on 1 procs for 1000 steps with 2000 atoms Performance: 12.741 ns/day, 1.884 hours/ns, 147.470 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.637 | 6.637 | 6.637 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043672 | 0.043672 | 0.043672 | 0.0 | 0.64 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.0894 | 0.0894 | 0.0894 | 0.0 | 1.32 Other | | 0.01093 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223220 ave 223220 max 223220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223220 Ave neighs/atom = 111.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.671498725644, Press = 0.0959870910755851 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16069.556 -16069.556 -16134.371 -16134.371 250.83982 250.83982 36160.993 36160.993 2150.7825 2150.7825 55000 -16066.974 -16066.974 -16134.067 -16134.067 259.65354 259.65354 36172.158 36172.158 1744.924 1744.924 Loop time of 6.45041 on 1 procs for 1000 steps with 2000 atoms Performance: 13.394 ns/day, 1.792 hours/ns, 155.029 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2668 | 6.2668 | 6.2668 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04367 | 0.04367 | 0.04367 | 0.0 | 0.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12888 | 0.12888 | 0.12888 | 0.0 | 2.00 Other | | 0.01105 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223348 ave 223348 max 223348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223348 Ave neighs/atom = 111.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.672445174418, Press = -2.03591559105231 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16066.974 -16066.974 -16134.067 -16134.067 259.65354 259.65354 36172.158 36172.158 1744.924 1744.924 56000 -16071.628 -16071.628 -16135.396 -16135.396 246.7873 246.7873 36233.226 36233.226 -1828.5389 -1828.5389 Loop time of 7.70082 on 1 procs for 1000 steps with 2000 atoms Performance: 11.220 ns/day, 2.139 hours/ns, 129.856 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4462 | 7.4462 | 7.4462 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064125 | 0.064125 | 0.064125 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17957 | 0.17957 | 0.17957 | 0.0 | 2.33 Other | | 0.0109 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223376 ave 223376 max 223376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223376 Ave neighs/atom = 111.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.673716736377, Press = -0.709397198612362 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16071.628 -16071.628 -16135.396 -16135.396 246.7873 246.7873 36233.226 36233.226 -1828.5389 -1828.5389 57000 -16069.403 -16069.403 -16134.047 -16134.047 250.17567 250.17567 36221.079 36221.079 -993.11393 -993.11393 Loop time of 6.48316 on 1 procs for 1000 steps with 2000 atoms Performance: 13.327 ns/day, 1.801 hours/ns, 154.246 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2968 | 6.2968 | 6.2968 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043372 | 0.043372 | 0.043372 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13227 | 0.13227 | 0.13227 | 0.0 | 2.04 Other | | 0.0107 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223208 ave 223208 max 223208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223208 Ave neighs/atom = 111.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.672811691411, Press = -0.0527720696089136 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16069.403 -16069.403 -16134.047 -16134.047 250.17567 250.17567 36221.079 36221.079 -993.11393 -993.11393 58000 -16067.187 -16067.187 -16132.735 -16132.735 253.67787 253.67787 36183.181 36183.181 1183.9123 1183.9123 Loop time of 6.52149 on 1 procs for 1000 steps with 2000 atoms Performance: 13.248 ns/day, 1.812 hours/ns, 153.339 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3784 | 6.3784 | 6.3784 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023453 | 0.023453 | 0.023453 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10891 | 0.10891 | 0.10891 | 0.0 | 1.67 Other | | 0.01068 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223228 ave 223228 max 223228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223228 Ave neighs/atom = 111.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.717889248155, Press = 0.352037643770768 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16067.187 -16067.187 -16132.735 -16132.735 253.67787 253.67787 36183.181 36183.181 1183.9123 1183.9123 59000 -16069.876 -16069.876 -16136.396 -16136.396 257.43928 257.43928 36159.073 36159.073 2271.219 2271.219 Loop time of 5.64286 on 1 procs for 1000 steps with 2000 atoms Performance: 15.311 ns/day, 1.567 hours/ns, 177.215 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4592 | 5.4592 | 5.4592 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02358 | 0.02358 | 0.02358 | 0.0 | 0.42 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14934 | 0.14934 | 0.14934 | 0.0 | 2.65 Other | | 0.01067 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223202 ave 223202 max 223202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223202 Ave neighs/atom = 111.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.729267241559, Press = -0.612584245942364 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16069.876 -16069.876 -16136.396 -16136.396 257.43928 257.43928 36159.073 36159.073 2271.219 2271.219 60000 -16068.684 -16068.684 -16134.862 -16134.862 256.1154 256.1154 36219.707 36219.707 -911.00707 -911.00707 Loop time of 6.68923 on 1 procs for 1000 steps with 2000 atoms Performance: 12.916 ns/day, 1.858 hours/ns, 149.494 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5648 | 6.5648 | 6.5648 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023709 | 0.023709 | 0.023709 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.089851 | 0.089851 | 0.089851 | 0.0 | 1.34 Other | | 0.01089 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223380 ave 223380 max 223380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223380 Ave neighs/atom = 111.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.749772159017, Press = -0.644118457359723 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16068.684 -16068.684 -16134.862 -16134.862 256.1154 256.1154 36219.707 36219.707 -911.00707 -911.00707 61000 -16068.799 -16068.799 -16133.645 -16133.645 250.95733 250.95733 36214.601 36214.601 -610.61399 -610.61399 Loop time of 6.24033 on 1 procs for 1000 steps with 2000 atoms Performance: 13.845 ns/day, 1.733 hours/ns, 160.248 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0962 | 6.0962 | 6.0962 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.089467 | 0.089467 | 0.089467 | 0.0 | 1.43 Other | | 0.0309 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223198 ave 223198 max 223198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223198 Ave neighs/atom = 111.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.765599443658, Press = 0.0197474708111143 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16068.799 -16068.799 -16133.645 -16133.645 250.95733 250.95733 36214.601 36214.601 -610.61399 -610.61399 62000 -16072.394 -16072.394 -16136.898 -16136.898 249.64016 249.64016 36198.036 36198.036 41.947503 41.947503 Loop time of 6.90734 on 1 procs for 1000 steps with 2000 atoms Performance: 12.508 ns/day, 1.919 hours/ns, 144.773 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6429 | 6.6429 | 6.6429 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043779 | 0.043779 | 0.043779 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18973 | 0.18973 | 0.18973 | 0.0 | 2.75 Other | | 0.03092 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223198 ave 223198 max 223198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223198 Ave neighs/atom = 111.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.793046267779, Press = -0.19820643010063 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16072.394 -16072.394 -16136.898 -16136.898 249.64016 249.64016 36198.036 36198.036 41.947503 41.947503 63000 -16068.497 -16068.497 -16132.771 -16132.771 248.74617 248.74617 36211.076 36211.076 -383.9963 -383.9963 Loop time of 7.9299 on 1 procs for 1000 steps with 2000 atoms Performance: 10.895 ns/day, 2.203 hours/ns, 126.105 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.706 | 7.706 | 7.706 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043605 | 0.043605 | 0.043605 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16924 | 0.16924 | 0.16924 | 0.0 | 2.13 Other | | 0.01102 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223396 ave 223396 max 223396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223396 Ave neighs/atom = 111.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.762082915908, Press = -0.149037923020131 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16068.497 -16068.497 -16132.771 -16132.771 248.74617 248.74617 36211.076 36211.076 -383.9963 -383.9963 64000 -16070.835 -16070.835 -16134.739 -16134.739 247.31609 247.31609 36150.68 36150.68 2686.7509 2686.7509 Loop time of 5.83262 on 1 procs for 1000 steps with 2000 atoms Performance: 14.813 ns/day, 1.620 hours/ns, 171.449 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 | 5.608 | 5.608 | 5.608 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043682 | 0.043682 | 0.043682 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17009 | 0.17009 | 0.17009 | 0.0 | 2.92 Other | | 0.0108 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223160 ave 223160 max 223160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223160 Ave neighs/atom = 111.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.763566782824, Press = 0.0895115283774997 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16070.835 -16070.835 -16134.739 -16134.739 247.31609 247.31609 36150.68 36150.68 2686.7509 2686.7509 65000 -16067.686 -16067.686 -16133.444 -16133.444 254.49147 254.49147 36182.319 36182.319 1210.2971 1210.2971 Loop time of 5.90078 on 1 procs for 1000 steps with 2000 atoms Performance: 14.642 ns/day, 1.639 hours/ns, 169.469 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7366 | 5.7366 | 5.7366 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1295 | 0.1295 | 0.1295 | 0.0 | 2.19 Other | | 0.01086 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223366 ave 223366 max 223366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223366 Ave neighs/atom = 111.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.738717748509, Press = -0.912497750419314 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16067.686 -16067.686 -16133.444 -16133.444 254.49147 254.49147 36182.319 36182.319 1210.2971 1210.2971 66000 -16070.656 -16070.656 -16134.48 -16134.48 247.00587 247.00587 36237.168 36237.168 -1863.9108 -1863.9108 Loop time of 6.97052 on 1 procs for 1000 steps with 2000 atoms Performance: 12.395 ns/day, 1.936 hours/ns, 143.461 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8265 | 6.8265 | 6.8265 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02408 | 0.02408 | 0.02408 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10909 | 0.10909 | 0.10909 | 0.0 | 1.57 Other | | 0.01086 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223224 ave 223224 max 223224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223224 Ave neighs/atom = 111.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.74388910823, Press = -0.47273858854948 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16070.656 -16070.656 -16134.48 -16134.48 247.00587 247.00587 36237.168 36237.168 -1863.9108 -1863.9108 67000 -16068.132 -16068.132 -16132.204 -16132.204 247.96582 247.96582 36221.947 36221.947 -862.33433 -862.33433 Loop time of 6.41965 on 1 procs for 1000 steps with 2000 atoms Performance: 13.459 ns/day, 1.783 hours/ns, 155.772 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2617 | 6.2617 | 6.2617 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023871 | 0.023871 | 0.023871 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 1.90 Other | | 0.01215 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223190 ave 223190 max 223190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223190 Ave neighs/atom = 111.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.728198910206, Press = 0.0744759069155276 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16068.132 -16068.132 -16132.204 -16132.204 247.96582 247.96582 36221.947 36221.947 -862.33433 -862.33433 68000 -16070.513 -16070.513 -16135.462 -16135.462 251.35713 251.35713 36195.853 36195.853 28ime of 7.03172 on 1 procs for 1000 steps with 2000 atoms Performance: 12.287 ns/day, 1.953 hours/ns, 142.213 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7948 | 6.7948 | 6.7948 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035947 | 0.035947 | 0.035947 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19002 | 0.19002 | 0.19002 | 0.0 | 2.70 Other | | 0.01089 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222538 ave 222538 max 222538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222538 Ave neighs/atom = 111.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815729956505, Press = -0.312116126064503 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16037.217 -16037.217 -16117.917 -16117.917 312.31474 312.31474 36250.28 36250.28 -1120.3265 -1120.3265 69000 -16038.996 -16038.996 -16119.193 -16119.193 310.37098 310.37098 36253.777 36253.777 -1422.757 -1422.757 Loop time of 7.37628 on 1 procs for 1000 steps with 2000 atoms Performance: 11.713 ns/day, 2.049 hours/ns, 135.570 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1519 | 7.1519 | 7.1519 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044057 | 0.044057 | 0.044057 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14961 | 0.14961 | 0.14961 | 0.0 | 2.03 Other | | 0.03067 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222418 ave 222418 max 222418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222418 Ave neighs/atom = 111.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861699890334, Press = 0.437218474865672 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16038.996 -16038.996 -16119.193 -16119.193 310.37098 310.37098 36253.777 36253.777 -1422.757 -1422.757 70000 -16036.171 -16036.171 -16115.864 -16115.864 308.41931 308.41931 36227.934 36227.934 74.004213 74.004213 Loop time of 7.26222 on 1 procs for 1000 steps with 2000 atoms Performance: 11.897 ns/day, 2.017 hours/ns, 137.699 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0501 | 7.0501 | 7.0501 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17794 | 0.17794 | 0.17794 | 0.0 | 2.45 Other | | 0.01064 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222444 ave 222444 max 222444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222444 Ave neighs/atom = 111.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861570252212, Press = 0.497270809797708 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16036.171 -16036.171 -16115.864 -16115.864 308.41931 308.41931 36227.934 36227.934 74.004213 74.004213 71000 -16038.331 -16038.331 -16118.225 -16118.225 309.19768 309.19768 36221.97 36221.97 421.8575 421.8575 Loop time of 7.40229 on 1 procs for 1000 steps with 2000 atoms Performance: 11.672 ns/day, 2.056 hours/ns, 135.093 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2187 | 7.2187 | 7.2187 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023736 | 0.023736 | 0.023736 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 2.01 Other | | 0.01074 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222380 ave 222380 max 222380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222380 Ave neighs/atom = 111.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859503013159, Press = 1.0309388408566 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16038.331 -16038.331 -16118.225 -16118.225 309.19768 309.19768 36221.97 36221.97 421.8575 421.8575 72000 -16036.595 -16036.595 -16117.4 -16117.4 312.7238 312.7238 36201.711 36201.711 1469.8955 1469.8955 Loop time of 6.86388 on 1 procs for 1000 steps with 2000 atoms Performance: 12.588 ns/day, 1.907 hours/ns, 145.690 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5971 | 6.5971 | 6.5971 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043788 | 0.043788 | 0.043788 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21217 | 0.21217 | 0.21217 | 0.0 | 3.09 Other | | 0.01076 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222586 ave 222586 max 222586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222586 Ave neighs/atom = 111.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.882457886374, Press = 0.535017070687803 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16036.595 -16036.595 -16117.4 -16117.4 312.7238 312.7238 36201.711 36201.711 1469.8955 1469.8955 73000 -16038.953 -16038.953 -16119.591 -16119.591 312.0772 312.0772 36190.647 36190.647 2021.3925 2021.3925 Loop time of 8.00469 on 1 procs for 1000 steps with 2000 atoms Performance: 10.794 ns/day, 2.224 hours/ns, 124.927 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.76 | 7.76 | 7.76 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064047 | 0.064047 | 0.064047 | 0.0 | 0.80 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 1.87 Other | | 0.03069 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222632 ave 222632 max 222632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222632 Ave neighs/atom = 111.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886327362841, Press = 0.0217209797063935 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16038.953 -16038.953 -16119.591 -16119.591 312.0772 312.0772 36190.647 36190.647 2021.3925 2021.3925 74000 -16040.902 -16040.902 -16119.1 -16119.1 302.63545 302.63545 36203.572 36203.572 1241.4138 1241.4138 Loop time of 8.79946 on 1 procs for 1000 steps with 2000 atoms Performance: 9.819 ns/day, 2.444 hours/ns, 113.643 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 | 8.5957 | 8.5957 | 8.5957 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063686 | 0.063686 | 0.063686 | 0.0 | 0.72 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12927 | 0.12927 | 0.12927 | 0.0 | 1.47 Other | | 0.0108 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222638 ave 222638 max 222638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222638 Ave neighs/atom = 111.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895436236305, Press = -0.333955547517975 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16040.902 -16040.902 -16119.1 -16119.1 302.63545 302.63545 36203.572 36203.572 1241.4138 1241.4138 75000 -16040.432 -16040.432 -16118.845 -16118.845 303.46549 303.46549 36243.013 36243.013 -752.52267 -752.52267 Loop time of 6.68241 on 1 procs for 1000 steps with 2000 atoms Performance: 12.929 ns/day, 1.856 hours/ns, 149.647 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4805 | 6.4805 | 6.4805 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14793 | 0.14793 | 0.14793 | 0.0 | 2.21 Other | | 0.03059 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222568 ave 222568 max 222568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222568 Ave neighs/atom = 111.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897797158269, Press = -0.823270656341754 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16040.432 -16040.432 -16118.845 -16118.845 303.46549 303.46549 36243.013 36243.013 -752.52267 -752.52267 76000 -16037.518 -16037.518 -16116.842 -16116.842 306.99467 306.99467 36291.78 36291.78 -3345.3379 -3345.3379 Loop time of 7.37624 on 1 procs for 1000 steps with 2000 atoms Performance: 11.713 ns/day, 2.049 hours/ns, 135.570 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1734 | 7.1734 | 7.1734 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023533 | 0.023533 | 0.023533 | 0.0 | 0.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14867 | 0.14867 | 0.14867 | 0.0 | 2.02 Other | | 0.03061 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222594 ave 222594 max 222594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222594 Ave neighs/atom = 111.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8851151716, Press = -0.297315653779179 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16037.518 -16037.518 -16116.842 -16116.842 306.99467 306.99467 36291.78 36291.78 -3345.3379 -3345.3379 77000 -16038.009 -16038.009 -16117.858 -16117.858 309.0237 309.0237 36250.507 36250.507 -1160.0019 -1160.0019 Loop time of 6.68398 on 1 procs for 1000 steps with 2000 atoms Performance: 12.926 ns/day, 1.857 hours/ns, 149.612 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5198 | 6.5198 | 6.5198 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12942 | 0.12942 | 0.12942 | 0.0 | 1.94 Other | | 0.01092 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222330 ave 222330 max 222330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222330 Ave neighs/atom = 111.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892017480913, Press = 0.552793830629391 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16038.009 -16038.009 -16117.858 -16117.858 309.0237 309.0237 36250.507 36250.507 -1160.0019 -1160.0019 78000 -16037.65 -16037.65 -16117.807 -16117.807 310.21689 310.21689 36216.713 36216.713 640.82508 640.82508 Loop time of 6.71311 on 1 procs for 1000 steps with 2000 atoms Performance: 12.870 ns/day, 1.865 hours/ns, 148.962 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4496 | 6.4496 | 6.4496 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043433 | 0.043433 | 0.043433 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18938 | 0.18938 | 0.18938 | 0.0 | 2.82 Other | | 0.03069 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222526 ave 222526 max 222526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222526 Ave neighs/atom = 111.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91601587182, Press = 0.611190645650505 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16037.65 -16037.65 -16117.807 -16117.807 310.21689 310.21689 36216.713 36216.713 640.82508 640.82508 79000 -16040.794 -16040.794 -16120.474 -16120.474 308.37024 308.37024 36201.758 36201.758 1277.3679 1277.3679 Loop time of 6.7401 on 1 procs for 1000 steps with 2000 atoms Performance: 12.819 ns/day, 1.872 hours/ns, 148.366 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.527 | 6.527 | 6.527 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0535 | 0.0535 | 0.0535 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 2.21 Other | | 0.0107 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222502 ave 222502 max 222502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222502 Ave neighs/atom = 111.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89212162696, Press = 0.56772348454566 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16040.794 -16040.794 -16120.474 -16120.474 308.37024 308.37024 36201.758 36201.758 1277.3679 1277.3679 80000 -16036.287 -16036.287 -16117.036 -16117.036 312.50393 312.50393 36198.069 36198.069 1713.2958 1713.2958 Loop time of 5.88678 on 1 procs for 1000 steps with 2000 atoms Performance: 14.677 ns/day, 1.635 hours/ns, 169.872 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6829 | 5.6829 | 5.6829 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043757 | 0.043757 | 0.043757 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12931 | 0.12931 | 0.12931 | 0.0 | 2.20 Other | | 0.03075 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222678 ave 222678 max 222678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222678 Ave neighs/atom = 111.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899084457327, Press = 0.391268803689885 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16036.287 -16036.287 -16117.036 -16117.036 312.50393 312.50393 36198.069 36198.069 1713.2958 1713.2958 81000 -16039.838 -16039.838 -16119.29 -16119.29 307.48797 307.48797 36195.337 36195.337 1694.758 1694.758 Loop time of 7.27093 on 1 procs for 1000 steps with 2000 atoms Performance: 11.883 ns/day, 2.020 hours/ns, 137.534 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0661 | 7.0661 | 7.0661 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043558 | 0.043558 | 0.043558 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15067 | 0.15067 | 0.15067 | 0.0 | 2.07 Other | | 0.01062 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222460 ave 222460 max 222460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222460 Ave neighs/atom = 111.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897410541519, Press = -0.163527012310952 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16039.838 -16039.838 -16119.29 -16119.29 307.48797 307.48797 36195.337 36195.337 1694.758 1694.758 82000 -16033.806 -16033.806 -16115.648 -16115.648 316.7402 316.7402 36244.023 36244.023 -533.45975 -533.45975 Loop time of 7.61971 on 1 procs for 1000 steps with 2000 atoms Performance: 11.339 ns/day, 2.117 hours/ns, 131.239 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4166 | 7.4166 | 7.4166 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043539 | 0.043539 | 0.043539 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 1.95 Other | | 0.01072 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222652 ave 222652 max 222652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222652 Ave neighs/atom = 111.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910199110092, Press = -0.321067105585198 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16033.806 -16033.806 -16115.648 -16115.648 316.7402 316.7402 36244.023 36244.023 -533.45975 -533.45975 83000 -16039.243 -16039.243 -16120.29 -16120.29 313.65679 313.65679 36234.912 36234.912 -404.36679 -404.36679 Loop time of 7.96727 on 1 procs for 1000 steps with 2000 atoms Performance: 10.844 ns/day, 2.213 hours/ns, 125.514 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8342 | 7.8342 | 7.8342 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.098782 | 0.098782 | 0.098782 | 0.0 | 1.24 Other | | 0.01053 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222430 ave 222430 max 222430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222430 Ave neighs/atom = 111.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942645309045, Press = 0.353876608788833 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16039.243 -16039.243 -16120.29 -16120.29 313.65679 313.65679 36234.912 36234.912 -404.36679 -404.36679 84000 -16037.149 -16037.149 -16118.362 -16118.362 314.30357 314.30357 36246.953 36246.953 -1010.1852 -1010.1852 Loop time of 6.38645 on 1 procs for 1000 steps with 2000 atoms Performance: 13.529 ns/day, 1.774 hours/ns, 156.582 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2003 | 6.2003 | 6.2003 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023604 | 0.023604 | 0.023604 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 2.34 Other | | 0.01297 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222632 ave 222632 max 222632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222632 Ave neighs/atom = 111.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.947934165304, Press = 0.387032336979457 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16037.149 -16037.149 -16118.362 -16118.362 314.30357 314.30357 36246.953 36246.953 -1010.1852 -1010.1852 85000 -16041.944 -16041.944 -16120.227 -16120.227 302.9657 302.9657 36236.271 36236.271 -606.39751 -606.39751 Loop time of 7.48245 on 1 procs for 1000 steps with 2000 atoms Performance: 11.547 ns/day, 2.078 hours/ns, 133.646 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3387 | 7.3387 | 7.3387 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02378 | 0.02378 | 0.02378 | 0.0 | 0.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.089146 | 0.089146 | 0.089146 | 0.0 | 1.19 Other | | 0.03074 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222568 ave 222568 max 222568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222568 Ave neighs/atom = 111.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912092436917, Press = 0.445488198612201 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -16041.944 -16041.944 -16120.227 -16120.227 302.9657 302.9657 36236.271 36236.271 -606.39751 -606.39751 86000 -16037.371 -16037.371 -16119.851 -16119.851 319.20791 319.20791 36233.588 36233.588 -287.4961 -287.4961 Loop time of 7.95896 on 1 procs for 1000 steps with 2000 atoms Performance: 10.856 ns/day, 2.211 hours/ns, 125.645 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7558 | 7.7558 | 7.7558 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043518 | 0.043518 | 0.043518 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 1.87 Other | | 0.01064 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222584 ave 222584 max 222584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222584 Ave neighs/atom = 111.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908186333054, Press = 0.553473357123433 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16037.371 -16037.371 -16119.851 -16119.851 319.20791 319.20791 36233.588 36233.588 -287.4961 -287.4961 87000 -16038.792 -16038.792 -16118.406 -16118.406 308.11369 308.11369 36212.766 36212.766 812.63858 812.63858 Loop time of 7.33606 on 1 procs for 1000 steps with 2000 atoms Performance: 11.777 ns/day, 2.038 hours/ns, 136.313 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.13 | 7.13 | 7.13 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025457 | 0.025457 | 0.025457 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.16973 | 0.16973 | 0.16973 | 0.0 | 2.31 Other | | 0.01083 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222576 ave 222576 max 222576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222576 Ave neighs/atom = 111.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890250261716, Press = 1.10078854680213 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16038.792 -16038.792 -16118.406 -16118.406 308.11369 308.11369 36212.766 36212.766 812.63858 812.63858 88000 -16039.654 -16039.654 -16120.523 -16120.523 312.97118 312.97118 36193.293 36193.293 1854.4376 1854.4376 Loop time of 8.37498 on 1 procs for 1000 steps with 2000 atoms Performance: 10.316 ns/day, 2.326 hours/ns, 119.403 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1704 | 8.1704 | 8.1704 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043812 | 0.043812 | 0.043812 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 1.79 Other | | 0.01088 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222610 ave 222610 max 222610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222610 Ave neighs/atom = 111.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904098269299, Press = 0.823444978583023 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16039.654 -16039.654 -16120.523 -16120.523 312.97118 312.97118 36193.293 36193.293 1854.4376 1854.4376 89000 -16036.505 -16036.505 -16118.454 -16118.454 317.15233 317.15233 36193.643 36193.643 1944.8202 1944.8202 Loop time of 7.53629 on 1 procs for 1000 steps with 2000 atoms Performance: 11.465 ns/day, 2.093 hours/ns, 132.691 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3127 | 7.3127 | 7.3127 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043814 | 0.043814 | 0.043814 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 2.24 Other | | 0.01065 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222714 ave 222714 max 222714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222714 Ave neighs/atom = 111.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873627849782, Press = 0.0415216039956603 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16036.505 -16036.505 -16118.454 -16118.454 317.15233 317.15233 36193.643 36193.643 1944.8202 1944.8202 90000 -16040.934 -16040.934 -16121.186 -16121.186 310.58658 310.58658 36224.801 36224.801 -95.59898 -95.59898 Loop time of 8.02537 on 1 procs for 1000 steps with 2000 atoms Performance: 10.766 ns/day, 2.229 hours/ns, 124.605 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7906 | 7.7906 | 7.7906 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023971 | 0.023971 | 0.023971 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17969 | 0.17969 | 0.17969 | 0.0 | 2.24 Other | | 0.03103 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222612 ave 222612 max 222612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222612 Ave neighs/atom = 111.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858315870202, Press = -0.107219370408337 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16040.934 -16040.934 -16121.186 -16121.186 310.58658 310.58658 36224.801 36224.801 -95.59898 -95.59898 91000 -16036.93 -16036.93 -16119.206 -16119.206 318.41922 318.41922 36250.261 36250.261 -1099.0551 -1099.0551 Loop time of 7.01831 on 1 procs for 1000 steps with 2000 atoms Performance: 12.311 ns/day, 1.950 hours/ns, 142.484 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8134 | 6.8134 | 6.8134 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043787 | 0.043787 | 0.043787 | 0.0 | 0.62 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 2.14 Other | | 0.01089 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222644 ave 222644 max 222644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222644 Ave neighs/atom = 111.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.820827594193, Press = 0.0916263714707507 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16036.93 -16036.93 -16119.206 -16119.206 318.41922 318.41922 36250.261 36250.261 -1099.0551 -1099.0551 92000 -16040.698 -16040.698 -16120.883 -16120.883 310.32222 310.32222 36214.053 36214.053 667.34083 667.34083 Loop time of 7.28645 on 1 procs for 1000 steps with 2000 atoms Performance: 11.858 ns/day, 2.024 hours/ns, 137.241 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1014 | 7.1014 | 7.1014 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023768 | 0.023768 | 0.023768 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 2.06 Other | | 0.01076 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222538 ave 222538 max 222538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222538 Ave neighs/atom = 111.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.824528969312, Press = 0.256156214475432 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -16040.698 -16040.698 -16120.883 -16120.883 310.32222 310.32222 36214.053 36214.053 667.34083 667.34083 93000 -16036.855 -16036.855 -16117.716 -16117.716 312.94 312.94 36233.133 36233.133 -186.18877 -186.18877 Loop time of 7.11181 on 1 procs for 1000 steps with 2000 atoms Performance: 12.149 ns/day, 1.976 hours/ns, 140.611 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9687 | 6.9687 | 6.9687 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10889 | 0.10889 | 0.10889 | 0.0 | 1.53 Other | | 0.01059 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222770 ave 222770 max 222770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222770 Ave neighs/atom = 111.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.802373107165, Press = 0.0463929583437448 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -16036.855 -16036.855 -16117.716 -16117.716 312.94 312.94 36233.133 36233.133 -186.18877 -186.18877 94000 -16039.516 -16039.516 -16119.214 -16119.214 308.44085 308.44085 36211.31 36211.31 917.25397 917.25397 Loop time of 5.868 on 1 procs for 1000 steps with 2000 atoms Performance: 14.724 ns/day, 1.630 hours/ns, 170.416 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7146 | 5.7146 | 5.7146 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023456 | 0.023456 | 0.023456 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.099195 | 0.099195 | 0.099195 | 0.0 | 1.69 Other | | 0.03069 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222546 ave 222546 max 222546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222546 Ave neighs/atom = 111.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.801093824831, Press = -0.0633747158274938 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -16039.516 -16039.516 -16119.214 -16119.214 308.44085 308.44085 36211.31 36211.31 917.25397 917.25397 95000 -16038.102 -16038.102 -16119.167 -16119.167 313.72945 313.72945 36236.569 36236.569 -396.09176 -396.09176 Loop time of 7.24835 on 1 procs for 1000 steps with 2000 atoms Performance: 11.920 ns/day, 2.013 hours/ns, 137.963 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1033 | 7.1033 | 7.1033 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023704 | 0.023704 | 0.023704 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11054 | 0.11054 | 0.11054 | 0.0 | 1.52 Other | | 0.01076 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222694 ave 222694 max 222694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222694 Ave neighs/atom = 111.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.803922053669, Press = -0.0380301996501997 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -16038.102 -16038.102 -16119.167 -16119.167 313.72945 313.72945 36236.569 36236.569 -396.09176 -396.09176 96000 -16037.581 -16037.581 -16117.988 -16117.988 311.18286 311.18286 36236.58 36236.58 -394.98002 -394.98002 Loop time of 6.29788 on 1 procs for 1000 steps with 2000 atoms Performance: 13.719 ns/day, 1.749 hours/ns, 158.784 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1349 | 6.1349 | 6.1349 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043497 | 0.043497 | 0.043497 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1088 | 0.1088 | 0.1088 | 0.0 | 1.73 Other | | 0.01068 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222662 ave 222662 max 222662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222662 Ave neighs/atom = 111.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.804740612721, Press = 0.199759626870408 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -16037.581 -16037.581 -16117.988 -16117.988 311.18286 311.18286 36236.58 36236.58 -394.98002 -394.98002 97000 -16038.474 -16038.474 -16120.732 -16120.732 318.34716 318.34716 36185.387 36185.387 2154.5056 2154.5056 Loop time of 5.87099 on 1 procs for 1000 steps with 2000 atoms Performance: 14.716 ns/day, 1.631 hours/ns, 170.329 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 | 5.7079 | 5.7079 | 5.7079 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10851 | 0.10851 | 0.10851 | 0.0 | 1.85 Other | | 0.03066 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222494 ave 222494 max 222494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222494 Ave neighs/atom = 111.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.821000194873, Press = 0.243494923421834 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -16038.474 -16038.474 -16120.732 -16120.732 318.34716 318.34716 36185.387 36185.387 2154.5056 2154.5056 98000 -16040.463 -16040.463 -16117.784 -16117.784 299.24086 299.24086 36187.116 36187.116 2234.1766 2234.1766 Loop time of 6.59262 on 1 procs for 1000 steps with 2000 atoms Performance: 13.106 ns/day, 1.831 hours/ns, 151.685 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3697 | 6.3697 | 6.3697 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023558 | 0.023558 | 0.023558 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18863 | 0.18863 | 0.18863 | 0.0 | 2.86 Other | | 0.01066 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222640 ave 222640 max 222640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222640 Ave neighs/atom = 111.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825749369898, Press = -0.265618782186431 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -16040.463 -16040.463 -16117.784 -16117.784 299.24086 299.24086 36187.116 36187.116 2234.1766 2234.1766 99000 -16040.663 -16040.663 -16119.195 -16119.195 303.92931 303.92931 36218.188 36218.188 431.87833 431.87833 Loop time of 8.43853 on 1 procs for 1000 steps with 2000 atoms Performance: 10.239 ns/day, 2.344 hours/ns, 118.504 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.185 | 8.185 | 8.185 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023671 | 0.023671 | 0.023671 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21908 | 0.21908 | 0.21908 | 0.0 | 2.60 Other | | 0.01077 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222658 ave 222658 max 222658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222658 Ave neighs/atom = 111.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823214144348, Press = -0.331577064741695 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -16040.663 -16040.663 -16119.195 -16119.195 303.92931 303.92931 36218.188 36218.188 431.87833 431.87833 100000 -16036.376 -16036.376 -16117.467 -16117.467 313.83073 313.83073 36262.77 36262.77 -1607.33 -1607.33 Loop time of 6.589 on 1 procs for 1000 steps with 2000 atoms Performance: 13.113 ns/day, 1.830 hours/ns, 151.768 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4453 | 6.4453 | 6.4453 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023297 | 0.023297 | 0.023297 | 0.0 | 0.35 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.10981 | 0.10981 | 0.10981 | 0.0 | 1.67 Other | | 0.01056 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222662 ave 222662 max 222662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222662 Ave neighs/atom = 111.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.821675945653, Press = 0.183978765530078 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -16036.376 -16036.376 -16117.467 -16117.467 313.83073 313.83073 36262.77 36262.77 -1607.33 -1607.33 101000 -16038.502 -16038.502 -16120.289 -16120.289 316.52173 316.52173 36211.302 36211.302 985.32363 985.32363 Loop time of 8.55733 on 1 procs for 1000 steps with 2000 atoms Performance: 10.097 ns/day, 2.377 hours/ns, 116.859 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3527 | 8.3527 | 8.3527 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044578 | 0.044578 | 0.044578 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 1.74 Other | | 0.01081 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222474 ave 222474 max 222474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222474 Ave neighs/atom = 111.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.829318556395, Press = 0.257399533363427 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -16038.502 -16038.502 -16120.289 -16120.289 316.52173 316.52173 36211.302 36211.302 985.32363 985.32363 102000 -16039.094 -16039.094 -16119.674 -16119.674 311.85506 311.85506 36182.513 36182.513 2439.6199 2439.6199 Loop time of 7.50898 on 1 procs for 1000 steps with 2000 atoms Performance: 11.506 ns/day, 2.086 hours/ns, 133.174 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2846 | 7.2846 | 7.2846 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063916 | 0.063916 | 0.063916 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 1.99 Other | | 0.01079 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222652 ave 222652 max 222652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222652 Ave neighs/atom = 111.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845593614091, Press = 0.103803296386456 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -16039.094 -16039.094 -16119.674 -16119.674 311.85506 311.85506 36182.513 36182.513 2439.6199 2439.6199 103000 -16035.199 -16035.199 -16117.862 -16117.862 319.91616 319.91616 36214.251 36214.251 902.05421 902.05421 Loop time of 7.42548 on 1 procs for 1000 steps with 2000 atoms Performance: 11.636 ns/day, 2.063 hours/ns, 134.671 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2427 | 7.2427 | 7.2427 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083335 | 0.083335 | 0.083335 | 0.0 | 1.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.088739 | 0.088739 | 0.088739 | 0.0 | 1.20 Other | | 0.01065 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222758 ave 222758 max 222758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222758 Ave neighs/atom = 111.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830349207264, Press = -0.349995961769739 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -16035.199 -16035.199 -16117.862 -16117.862 319.91616 319.91616 36214.251 36214.251 902.05421 902.05421 104000 -16039.85 -16039.85 -16118.114 -16118.114 302.88904 302.88904 36242.381 36242.381 -705.26877 -705.26877 Loop time of 8.02745 on 1 procs for 1000 steps with 2000 atoms Performance: 10.763 ns/day, 2.230 hours/ns, 124.573 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7832 | 7.7832 | 7.7832 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06365 | 0.06365 | 0.06365 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 1.87 Other | | 0.03079 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222556 ave 222556 max 222556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222556 Ave neighs/atom = 111.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85366888465, Press = -0.321570296549754 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -16039.85 -16039.85 -16118.114 -16118.114 302.88904 302.88904 36242.381 36242.381 -705.26877 -705.26877 105000 -16036.221 -16036.221 -16118.706 -16118.706 319.22348 319.22348 36233.064 36233.064 -11.73676 -11.73676 Loop time of 6.41495 on 1 procs for 1000 steps with 2000 atoms Performance: 13.469 ns/day, 1.782 hours/ns, 155.886 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2125 | 6.2125 | 6.2125 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043939 | 0.043939 | 0.043939 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14774 | 0.14774 | 0.14774 | 0.0 | 2.30 Other | | 0.01077 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222570 ave 222570 max 222570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222570 Ave neighs/atom = 111.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871936191065, Press = 0.040804996421106 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -16036.221 -16036.221 -16118.706 -16118.706 319.22348 319.22348 36233.064 36233.064 -11.73676 -11.73676 106000 -16034.341 -16034.341 -16116.141 -16116.141 316.57577 316.57577 36231.26 36231.26 82.795886 82.795886 Loop time of 8.21595 on 1 procs for 1000 steps with 2000 atoms Performance: 10.516 ns/day, 2.282 hours/ns, 121.714 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.963 | 7.963 | 7.963 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044256 | 0.044256 | 0.044256 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19769 | 0.19769 | 0.19769 | 0.0 | 2.41 Other | | 0.01094 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222668 ave 222668 max 222668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222668 Ave neighs/atom = 111.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876402972434, Press = 0.14111013814317 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -16034.341 -16034.341 -16116.141 -16116.141 316.57577 316.57577 36231.26 36231.26 82.795886 82.795886 107000 -16037.334 -16037.334 -16121.681 -16121.681 326.43067 326.43067 36239.009 36239.009 -713.17762 -713.17762 Loop time of 9.36237 on 1 procs for 1000 steps with 2000 atoms Performance: 9.228 ns/day, 2.601 hours/ns, 106.811 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1393 | 9.1393 | 9.1393 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024387 | 0.024387 | 0.024387 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1677 | 0.1677 | 0.1677 | 0.0 | 1.79 Other | | 0.03098 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222558 ave 222558 max 222558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222558 Ave neighs/atom = 111.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916377553004, Press = -0.234389912778944 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -16037.334 -16037.334 -16121.681 -16121.681 326.43067 326.43067 36239.009 36239.009 -713.17762 -713.17762 108000 -16037.268 -16037.268 -16117.598 -16117.598 310.88712 310.88712 36265.732 36265.732 -1878.772 -1878.772 Loop time of 8.34779 on 1 procs for 1000 steps with 2000 atoms Performance: 10.350 ns/day, 2.319 hours/ns, 119.792 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.104 | 8.104 | 8.104 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064695 | 0.064695 | 0.064695 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14793 | 0.14793 | 0.14793 | 0.0 | 1.77 Other | | 0.03113 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222648 ave 222648 max 222648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222648 Ave neighs/atom = 111.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91501291906, Press = -0.418263724586643 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -16037.268 -16037.268 -16117.598 -16117.598 310.88712 310.88712 36265.732 36265.732 -1878.772 -1878.772 109000 -16041.454 -16041.454 -16119.092 -16119.092 300.46538 300.46538 36328.502 36328.502 -5398.1154 -5398.1154 Loop time of 8.35006 on 1 procs for 1000 steps with 2000 atoms Performance: 10.347 ns/day, 2.319 hours/ns, 119.760 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1074 | 8.1074 | 8.1074 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044246 | 0.044246 | 0.044246 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18763 | 0.18763 | 0.18763 | 0.0 | 2.25 Other | | 0.01079 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222522 ave 222522 max 222522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222522 Ave neighs/atom = 111.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900479712731, Press = -0.132615055027117 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -16041.454 -16041.454 -16119.092 -16119.092 300.46538 300.46538 36328.502 36328.502 -5398.1154 -5398.1154 110000 -16035.216 -16035.216 -16117.41 -16117.41 318.09625 318.09625 36263.94 36263.94 -1735.8875 -1735.8875 Loop time of 8.51246 on 1 procs for 1000 steps with 2000 atoms Performance: 10.150 ns/day, 2.365 hours/ns, 117.475 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3287 | 8.3287 | 8.3287 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024345 | 0.024345 | 0.024345 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12831 | 0.12831 | 0.12831 | 0.0 | 1.51 Other | | 0.03106 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222400 ave 222400 max 222400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222400 Ave neighs/atom = 111.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895754576712, Press = 0.496808802814441 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -16035.216 -16035.216 -16117.41 -16117.41 318.09625 318.09625 36263.94 36263.94 -1735.8875 -1735.8875 111000 -16038.339 -16038.339 -16119.49 -16119.49 314.06073 314.06073 36221.939 36221.939 319.39615 319.39615 Loop time of 8.54808 on 1 procs for 1000 steps with 2000 atoms Performance: 10.108 ns/day, 2.374 hours/ns, 116.985 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2653 | 8.2653 | 8.2653 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064271 | 0.064271 | 0.064271 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18753 | 0.18753 | 0.18753 | 0.0 | 2.19 Other | | 0.03093 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222528 ave 222528 max 222528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222528 Ave neighs/atom = 111.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892848834278, Press = 0.377531572937428 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -16038.339 -16038.339 -16119.49 -16119.49 314.06073 314.06073 36221.939 36221.939 319.39615 319.39615 112000 -16040.414 -16040.414 -16118.54 -16118.54 302.3548 302.3548 36190.019 36190.019 2100.5872 2100.5872 Loop time of 9.41377 on 1 procs for 1000 steps with 2000 atoms Performance: 9.178 ns/day, 2.615 hours/ns, 106.227 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2513 | 9.2513 | 9.2513 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024327 | 0.024327 | 0.024327 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12728 | 0.12728 | 0.12728 | 0.0 | 1.35 Other | | 0.01084 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222526 ave 222526 max 222526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222526 Ave neighs/atom = 111.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87932752815, Press = 0.437362372190144 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -16040.414 -16040.414 -16118.54 -16118.54 302.3548 302.3548 36190.019 36190.019 2100.5872 2100.5872 113000 -16035.04 -16035.04 -16119.159 -16119.159 325.54741 325.54741 36195.11 36195.11 2012.7918 2012.7918 Loop time of 9.47907 on 1 procs for 1000 steps with 2000 atoms Performance: 9.115 ns/day, 2.633 hours/ns, 105.496 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2351 | 9.2351 | 9.2351 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084435 | 0.084435 | 0.084435 | 0.0 | 0.89 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12851 | 0.12851 | 0.12851 | 0.0 | 1.36 Other | | 0.03097 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222704 ave 222704 max 222704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222704 Ave neighs/atom = 111.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874767977982, Press = -0.0464678014401487 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -16035.04 -16035.04 -16119.159 -16119.159 325.54741 325.54741 36195.11 36195.11 2012.7918 2012.7918 114000 -16039.152 -16039.152 -16119.84 -16119.84 312.2733 312.2733 36215.952 36215.952 707.29021 707.29021 Loop time of 9.58647 on 1 procs for 1000 steps with 2000 atoms Performance: 9.013 ns/day, 2.663 hours/ns, 104.314 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3004 | 9.3004 | 9.3004 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024968 | 0.024968 | 0.024968 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24986 | 0.24986 | 0.24986 | 0.0 | 2.61 Other | | 0.01117 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222788 ave 222788 max 222788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222788 Ave neighs/atom = 111.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907989862544, Press = -0.255362996372941 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -16039.152 -16039.152 -16119.84 -16119.84 312.2733 312.2733 36215.952 36215.952 707.29021 707.29021 115000 -16033.724 -16033.724 -16116.321 -16116.321 319.65688 319.65688 36239.286 36239.286 -289.50942 -289.50942 Loop time of 9.38292 on 1 procs for 1000 steps with 2000 atoms Performance: 9.208 ns/day, 2.606 hours/ns, 106.577 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1389 | 9.1389 | 9.1389 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064256 | 0.064256 | 0.064256 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 1.59 Other | | 0.03106 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222738 ave 222738 max 222738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222738 Ave neighs/atom = 111.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922813708159, Press = -0.0440595583318499 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -16033.724 -16033.724 -16116.321 -16116.321 319.65688 319.65688 36239.286 36239.286 -289.50942 -289.50942 116000 -16036.631 -16036.631 -16119.07 -16119.07 319.04778 319.04778 36251.642 36251.642 -1090.9241 -1090.9241 Loop time of 9.35786 on 1 procs for 1000 steps with 2000 atoms Performance: 9.233 ns/day, 2.599 hours/ns, 106.862 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1345 | 9.1345 | 9.1345 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023905 | 0.023905 | 0.023905 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 1.80 Other | | 0.03097 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222552 ave 222552 max 222552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222552 Ave neighs/atom = 111.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926097639037, Press = 0.130199008778247 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -16036.631 -16036.631 -16119.07 -16119.07 319.04778 319.04778 36251.642 36251.642 -1090.9241 -1090.9241 117000 -16040.307 -16040.307 -16119.724 -16119.724 307.35227 307.35227 36247.525 36247.525 -1018.6544 -1018.6544 Loop time of 8.27623 on 1 procs for 1000 steps with 2000 atoms Performance: 10.440 ns/day, 2.299 hours/ns, 120.828 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0457 | 8.0457 | 8.0457 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050797 | 0.050797 | 0.050797 | 0.0 | 0.61 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.16854 | 0.16854 | 0.16854 | 0.0 | 2.04 Other | | 0.01112 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222522 ave 222522 max 222522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222522 Ave neighs/atom = 111.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929481093708, Press = 0.283321633963191 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -16040.307 -16040.307 -16119.724 -16119.724 307.35227 307.35227 36247.525 36247.525 -1018.6544 -1018.6544 118000 -16038.433 -16038.433 -16118.034 -16118.034 308.06362 308.06362 36235.538 36235.538 -274.50845 -274.50845 Loop time of 9.09364 on 1 procs for 1000 steps with 2000 atoms Performance: 9.501 ns/day, 2.526 hours/ns, 109.967 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8092 | 8.8092 | 8.8092 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024387 | 0.024387 | 0.024387 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24898 | 0.24898 | 0.24898 | 0.0 | 2.74 Other | | 0.01109 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222666 ave 222666 max 222666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222666 Ave neighs/atom = 111.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934809849362, Press = 0.149130535195185 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -16038.433 -16038.433 -16118.034 -16118.034 308.06362 308.06362 36235.538 36235.538 -274.50845 -274.50845 119000 -16040.288 -16040.288 -16117.779 -16117.779 299.89956 299.89956 36233.742 36233.742 -142.86648 -142.86648 Loop time of 9.33515 on 1 procs for 1000 steps with 2000 atoms Performance: 9.255 ns/day, 2.593 hours/ns, 107.122 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1327 | 9.1327 | 9.1327 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064173 | 0.064173 | 0.064173 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12716 | 0.12716 | 0.12716 | 0.0 | 1.36 Other | | 0.01108 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222504 ave 222504 max 222504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222504 Ave neighs/atom = 111.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935586106513, Press = 0.396093095623281 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -16040.288 -16040.288 -16117.779 -16117.779 299.89956 299.89956 36233.742 36233.742 -142.86648 -142.86648 120000 -16035.794 -16035.794 -16116.448 -16116.448 312.13857 312.13857 36221.427 36221.427 697.64926 697.64926 Loop time of 8.26194 on 1 procs for 1000 steps with 2000 atoms Performance: 10.458 ns/day, 2.295 hours/ns, 121.037 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1201 | 8.1201 | 8.1201 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024036 | 0.024036 | 0.024036 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10693 | 0.10693 | 0.10693 | 0.0 | 1.29 Other | | 0.01084 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222540 ave 222540 max 222540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222540 Ave neighs/atom = 111.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928633614875, Press = 0.399379261237206 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -16035.794 -16035.794 -16116.448 -16116.448 312.13857 312.13857 36221.427 36221.427 697.64926 697.64926 121000 -16041.473 -16041.473 -16121.163 -16121.163 308.40615 308.40615 36210.102 36210.102 901.3296 901.3296 Loop time of 8.40136 on 1 procs for 1000 steps with 2000 atoms Performance: 10.284 ns/day, 2.334 hours/ns, 119.028 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2055 | 8.2055 | 8.2055 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024209 | 0.024209 | 0.024209 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16066 | 0.16066 | 0.16066 | 0.0 | 1.91 Other | | 0.01097 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222496 ave 222496 max 222496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222496 Ave neighs/atom = 111.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920577000487, Press = 0.383141033754054 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -16041.473 -16041.473 -16121.163 -16121.163 308.40615 308.40615 36210.102 36210.102 901.3296 901.3296 122000 -16038.125 -16038.125 -16118.682 -16118.682 311.76494 311.76494 36225.761 36225.761 238.32517 238.32517 Loop time of 8.46683 on 1 procs for 1000 steps with 2000 atoms Performance: 10.205 ns/day, 2.352 hours/ns, 118.108 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3232 | 8.3232 | 8.3232 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02413 | 0.02413 | 0.02413 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10786 | 0.10786 | 0.10786 | 0.0 | 1.27 Other | | 0.0116 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222732 ave 222732 max 222732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222732 Ave neighs/atom = 111.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917167559659, Press = 0.132501872407597 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -16038.125 -16038.125 -16118.682 -16118.682 311.76494 311.76494 36225.761 36225.761 238.32517 238.32517 123000 -16039.505 -16039.505 -16120.015 -16120.015 311.58331 311.58331 36241.392 36241.392 -835.20835 -835.20835 Loop time of 8.1501 on 1 procs for 1000 steps with 2000 atoms Performance: 10.601 ns/day, 2.264 hours/ns, 122.698 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8488 | 7.8488 | 7.8488 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024186 | 0.024186 | 0.024186 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2661 | 0.2661 | 0.2661 | 0.0 | 3.27 Other | | 0.01098 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222576 ave 222576 max 222576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222576 Ave neighs/atom = 111.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91746421356, Press = -0.0991098056132044 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -16039.505 -16039.505 -16120.015 -16120.015 311.58331 311.58331 36241.392 36241.392 -835.20835 -835.20835 124000 -16036.772 -16036.772 -16117.812 -16117.812 313.63344 313.63344 36312.698 36312.698 -4382.8604 -4382.8604 Loop time of 6.97253 on 1 procs for 1000 steps with 2000 atoms Performance: 12.391 ns/day, 1.937 hours/ns, 143.420 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7693 | 6.7693 | 6.7693 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044204 | 0.044204 | 0.044204 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14818 | 0.14818 | 0.14818 | 0.0 | 2.13 Other | | 0.01086 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222596 ave 222596 max 222596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222596 Ave neighs/atom = 111.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927103041901, Press = -0.037523402542446 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -16036.772 -16036.772 -16117.812 -16117.812 313.63344 313.63344 36312.698 36312.698 -4382.8604 -4382.8604 125000 -16043.1 -16043.1 -16122.254 -16122.254 306.33326 306.33326 36244.291 36244.291 -1032.502 -1032.502 Loop time of 8.38358 on 1 procs for 1000 steps with 2000 atoms Performance: 10.306 ns/day, 2.329 hours/ns, 119.281 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1405 | 8.1405 | 8.1405 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043981 | 0.043981 | 0.043981 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18825 | 0.18825 | 0.18825 | 0.0 | 2.25 Other | | 0.01087 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222360 ave 222360 max 222360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222360 Ave neighs/atom = 111.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919527558613, Press = 0.438365160340012 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -16043.1 -16043.1 -16122.254 -16122.254 306.33326 306.33326 36244.291 36244.291 -1032.502 -1032.502 126000 -16036.091 -16036.091 -16116.904 -16116.904 312.75423 312.75423 36219.371 36219.371 681.51187 681.51187 Loop time of 6.80271 on 1 procs for 1000 steps with 2000 atoms Performance: 12.701 ns/day, 1.890 hours/ns, 147.000 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5977 | 6.5977 | 6.5977 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1688 | 0.1688 | 0.1688 | 0.0 | 2.48 Other | | 0.01085 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222656 ave 222656 max 222656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222656 Ave neighs/atom = 111.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9068707789, Press = 0.414850597439621 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -16036.091 -16036.091 -16116.904 -16116.904 312.75423 312.75423 36219.371 36219.371 681.51187 681.51187 127000 -16038.48 -16038.48 -16119.181 -16119.181 312.32256 312.32256 36180.129 36180.129 2518.8704 2518.8704 Loop time of 7.92357 on 1 procs for 1000 steps with 2000 atoms Performance: 10.904 ns/day, 2.201 hours/ns, 126.206 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7797 | 7.7797 | 7.7797 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0244 | 0.0244 | 0.0244 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10844 | 0.10844 | 0.10844 | 0.0 | 1.37 Other | | 0.011 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222506 ave 222506 max 222506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222506 Ave neighs/atom = 111.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909885195244, Press = 0.0816254826111714 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -16038.48 -16038.48 -16119.181 -16119.181 312.32256 312.32256 36180.129 36180.129 2518.8704 2518.8704 128000 -16034.835 -16034.835 -16115.413 -16115.413 311.84217 311.84217 36213.752 36213.752 1133.9862 1133.9862 Loop time of 8.78236 on 1 procs for 1000 steps with 2000 atoms Performance: 9.838 ns/day, 2.440 hours/ns, 113.865 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5391 | 8.5391 | 8.5391 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064184 | 0.064184 | 0.064184 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 1.69 Other | | 0.03088 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222712 ave 222712 max 222712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222712 Ave neighs/atom = 111.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92483195105, Press = 0.00393838497506437 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -16034.835 -16034.835 -16115.413 -16115.413 311.84217 311.84217 36213.752 36213.752 1133.9862 1133.9862 129000 -16039.207 -16039.207 -16117.315 -16117.315 302.28309 302.28309 36236.587 36236.587 -390.80479 -390.80479 Loop time of 9.40409 on 1 procs for 1000 steps with 2000 atoms Performance: 9.187 ns/day, 2.612 hours/ns, 106.337 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1401 | 9.1401 | 9.1401 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024131 | 0.024131 | 0.024131 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20878 | 0.20878 | 0.20878 | 0.0 | 2.22 Other | | 0.03103 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222474 ave 222474 max 222474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222474 Ave neighs/atom = 111.237 Neighbor list builds = 0 Dangerous builds = 0 36228.9827594809 LAMMPS calculation completed lds = 0 flag: Temp = 252.865751072507, Press = -0.225813138512861 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -16070.377 -16070.377 -16134.386 -16134.386 247.72029 247.72029 36232.006 36232.006 -1642.402 -1642.402 130000 -16068.388 -16068.388 -16133.053 -16133.053 250.25986 250.25986 36206.218 36206.218 -135.16697 -135.16697 Loop time of 8.26074 on 1 procs for 1000 steps with 2000 atoms Performance: 10.459 ns/day, 2.295 hours/ns, 121.055 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0376 | 8.0376 | 8.0376 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0641 | 0.0641 | 0.0641 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14795 | 0.14795 | 0.14795 | 0.0 | 1.79 Other | | 0.0111 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223140 ave 223140 max 223140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223140 Ave neighs/atom = 111.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856153528469, Press = 0.00900481300442971 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -16068.388 -16068.388 -16133.053 -16133.053 250.25986 250.25986 36206.218 36206.218 -135.16697 -135.16697 131000 -16069.667 -16069.667 -16134.241 -16134.241 249.90711 249.90711 36210.044 36210.044 -469.3811 -469.3811 Loop time of 6.1726 on 1 procs for 1000 steps with 2000 atoms Performance: 13.997 ns/day, 1.715 hours/ns, 162.006 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9604 | 5.9604 | 5.9604 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040469 | 0.040469 | 0.040469 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16094 | 0.16094 | 0.16094 | 0.0 | 2.61 Other | | 0.01074 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223130 ave 223130 max 223130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223130 Ave neighs/atom = 111.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849387717052, Press = -0.246399085399208 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -16069.667 -16069.667 -16134.241 -16134.241 249.90711 249.90711 36210.044 36210.044 -469.3811 -469.3811 132000 -16065.968 -16065.968 -16133.548 -16133.548 261.5393 261.5393 36188.988 36188.988 762.1598 762.1598 Loop time of 5.82588 on 1 procs for 1000 steps with 2000 atoms Performance: 14.830 ns/day, 1.618 hours/ns, 171.648 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6834 | 5.6834 | 5.6834 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 1.86 Other | | 0.01079 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223158 ave 223158 max 223158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223158 Ave neighs/atom = 111.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855699876061, Press = -0.150039574232927 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -16065.968 -16065.968 -16133.548 -16133.548 261.5393 261.5393 36188.988 36188.988 762.1598 762.1598 133000 -16070.481 -16070.481 -16133.578 -16133.578 244.19199 244.19199 36229.813 36229.813 -1557.0093 -1557.0093 Loop time of 7.66075 on 1 procs for 1000 steps with 2000 atoms Performance: 11.278 ns/day, 2.128 hours/ns, 130.535 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4362 | 7.4362 | 7.4362 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04417 | 0.04417 | 0.04417 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 1.95 Other | | 0.03091 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223156 ave 223156 max 223156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223156 Ave neighs/atom = 111.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.872084639786, Press = -0.178636994584479 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -16070.481 -16070.481 -16133.578 -16133.578 244.19199 244.19199 36229.813 36229.813 -1557.0093 -1557.0093 134000 -16068.591 -16068.591 -16134.144 -16134.144 253.6972 253.6972 36196.136 36196.136 223.63234 223.63234 Loop time of 8.76859 on 1 procs for 1000 steps with 2000 atoms Performance: 9.853 ns/day, 2.436 hours/ns, 114.043 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5251 | 8.5251 | 8.5251 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063961 | 0.063961 | 0.063961 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16869 | 0.16869 | 0.16869 | 0.0 | 1.92 Other | | 0.01086 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223132 ave 223132 max 223132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223132 Ave neighs/atom = 111.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875683244437, Press = 0.11103260470202 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -16068.591 -16068.591 -16134.144 -16134.144 253.6972 253.6972 36196.136 36196.136 223.63234 223.63234 135000 -16069.315 -16069.315 -16133.685 -16133.685 249.11885 249.11885 36156.038 36156.038 2367.9308 2367.9308 Loop time of 6.8742 on 1 procs for 1000 steps with 2000 atoms Performance: 12.569 ns/day, 1.909 hours/ns, 145.472 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6311 | 6.6311 | 6.6311 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044172 | 0.044172 | 0.044172 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16782 | 0.16782 | 0.16782 | 0.0 | 2.44 Other | | 0.03107 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223180 ave 223180 max 223180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223180 Ave neighs/atom = 111.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.8744211694, Press = -0.0154894008012776 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -16069.315 -16069.315 -16133.685 -16133.685 249.11885 249.11885 36156.038 36156.038 2367.9308 2367.9308 136000 -16071.256 -16071.256 -16135.371 -16135.371 248.13173 248.13173 36175.641 36175.641 1252.1378 1252.1378 Loop time of 7.40709 on 1 procs for 1000 steps with 2000 atoms Performance: 11.664 ns/day, 2.058 hours/ns, 135.006 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2626 | 7.2626 | 7.2626 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10922 | 0.10922 | 0.10922 | 0.0 | 1.47 Other | | 0.01103 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223204 ave 223204 max 223204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223204 Ave neighs/atom = 111.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87400092607, Press = -0.352993059583652 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -16071.256 -16071.256 -16135.371 -16135.371 248.13173 248.13173 36175.641 36175.641 1252.1378 1252.1378 137000 -16068.689 -16068.689 -16135.938 -16135.938 260.26249 260.26249 36212.368 36212.368 -625.00704 -625.00704 Loop time of 8.56355 on 1 procs for 1000 steps with 2000 atoms Performance: 10.089 ns/day, 2.379 hours/ns, 116.774 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2998 | 8.2998 | 8.2998 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023944 | 0.023944 | 0.023944 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2289 | 0.2289 | 0.2289 | 0.0 | 2.67 Other | | 0.01091 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223326 ave 223326 max 223326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223326 Ave neighs/atom = 111.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881783813653, Press = -0.230225682269155 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -16068.689 -16068.689 -16135.938 -16135.938 260.26249 260.26249 36212.368 36212.368 -625.00704 -625.00704 138000 -16067.011 -16067.011 -16133.241 -16133.241 256.3156 256.3156 36212.636 36212.636 -454.71766 -454.71766 Loop time of 8.19921 on 1 procs for 1000 steps with 2000 atoms Performance: 10.538 ns/day, 2.278 hours/ns, 121.963 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9657 | 7.9657 | 7.9657 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044112 | 0.044112 | 0.044112 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17848 | 0.17848 | 0.17848 | 0.0 | 2.18 Other | | 0.01094 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223172 ave 223172 max 223172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223172 Ave neighs/atom = 111.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886741682937, Press = -0.0859274220467878 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -16067.011 -16067.011 -16133.241 -16133.241 256.3156 256.3156 36212.636 36212.636 -454.71766 -454.71766 139000 -16071.54 -16071.54 -16135.933 -16135.933 249.2082 249.2082 36192.058 36192.058 284.30083 284.30083 Loop time of 8.10304 on 1 procs for 1000 steps with 2000 atoms Performance: 10.663 ns/day, 2.251 hours/ns, 123.410 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9187 | 7.9187 | 7.9187 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043835 | 0.043835 | 0.043835 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10955 | 0.10955 | 0.10955 | 0.0 | 1.35 Other | | 0.03095 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223150 ave 223150 max 223150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223150 Ave neighs/atom = 111.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886314742536, Press = -0.109817902036495 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -16071.54 -16071.54 -16135.933 -16135.933 249.2082 249.2082 36192.058 36192.058 284.30083 284.30083 140000 -16067.724 -16067.724 -16133.938 -16133.938 256.25645 256.25645 36211.499 36211.499 -479.36474 -479.36474 Loop time of 5.55892 on 1 procs for 1000 steps with 2000 atoms Performance: 15.543 ns/day, 1.544 hours/ns, 179.891 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3964 | 5.3964 | 5.3964 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045279 | 0.045279 | 0.045279 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10591 | 0.10591 | 0.10591 | 0.0 | 1.91 Other | | 0.01134 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223238 ave 223238 max 223238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223238 Ave neighs/atom = 111.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88227584465, Press = -0.102256440045264 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -16067.724 -16067.724 -16133.938 -16133.938 256.25645 256.25645 36211.499 36211.499 -479.36474 -479.36474 141000 -16071.624 -16071.624 -16135.305 -16135.305 246.45181 246.45181 36190.126 36190.126 589.1865 589.1865 Loop time of 7.92174 on 1 procs for 1000 steps with 2000 atoms Performance: 10.907 ns/day, 2.200 hours/ns, 126.235 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6884 | 7.6884 | 7.6884 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043979 | 0.043979 | 0.043979 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17826 | 0.17826 | 0.17826 | 0.0 | 2.25 Other | | 0.01105 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223180 ave 223180 max 223180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223180 Ave neighs/atom = 111.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870115740729, Press = -0.0197136409799378 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -16071.624 -16071.624 -16135.305 -16135.305 246.45181 246.45181 36190.126 36190.126 589.1865 589.1865 142000 -16068.721 -16068.721 -16135.826 -16135.826 259.70452 259.70452 36161.115 36161.115 2053.4757 2053.4757 Loop time of 6.71776 on 1 procs for 1000 steps with 2000 atoms Performance: 12.861 ns/day, 1.866 hours/ns, 148.859 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.595 | 6.595 | 6.595 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023716 | 0.023716 | 0.023716 | 0.0 | 0.35 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.088186 | 0.088186 | 0.088186 | 0.0 | 1.31 Other | | 0.01076 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223250 ave 223250 max 223250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223250 Ave neighs/atom = 111.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875168671863, Press = -0.313150185510402 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -16068.721 -16068.721 -16135.826 -16135.826 259.70452 259.70452 36161.115 36161.115 2053.4757 2053.4757 143000 -16069.856 -16069.856 -16133.238 -16133.238 245.29275 245.29275 36222.986 36222.986 -1107.8454 -1107.8454 Loop time of 6.9043 on 1 procs for 1000 steps with 2000 atoms Performance: 12.514 ns/day, 1.918 hours/ns, 144.837 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7016 | 6.7016 | 6.7016 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043917 | 0.043917 | 0.043917 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 2.14 Other | | 0.01094 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223354 ave 223354 max 223354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223354 Ave neighs/atom = 111.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875557929889, Press = -0.46838232320302 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -16069.856 -16069.856 -16133.238 -16133.238 245.29275 245.29275 36222.986 36222.986 -1107.8454 -1107.8454 144000 -16069.229 -16069.229 -16135.114 -16135.114 254.97908 254.97908 36218.173 36218.173 -891.12363 -891.12363 Loop time of 6.12626 on 1 procs for 1000 steps with 2000 atoms Performance: 14.103 ns/day, 1.702 hours/ns, 163.232 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0035 | 6.0035 | 6.0035 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023699 | 0.023699 | 0.023699 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088211 | 0.088211 | 0.088211 | 0.0 | 1.44 Other | | 0.01086 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223126 ave 223126 max 223126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223126 Ave neighs/atom = 111.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894598524217, Press = -0.0693085803497793 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -16069.229 -16069.229 -16135.114 -16135.114 254.97908 254.97908 36218.173 36218.173 -891.12363 -891.12363 145000 -16067.686 -16067.686 -16134.276 -16134.276 257.7127 257.7127 36184.822 36184.822 997.02746 997.02746 Loop time of 5.78713 on 1 procs for 1000 steps with 2000 atoms Performance: 14.930 ns/day, 1.608 hours/ns, 172.797 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 | 5.6241 | 5.6241 | 5.6241 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024095 | 0.024095 | 0.024095 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12788 | 0.12788 | 0.12788 | 0.0 | 2.21 Other | | 0.01102 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223260 ave 223260 max 223260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223260 Ave neighs/atom = 111.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898577810213, Press = 0.0671604633672839 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -16067.686 -16067.686 -16134.276 -16134.276 257.7127 257.7127 36184.822 36184.822 997.02746 997.02746 146000 -16073.287 -16073.287 -16137.438 -16137.438 248.27031 248.27031 36135.209 36135.209 3356.5586 3356.5586 Loop time of 6.6969 on 1 procs for 1000 steps with 2000 atoms Performance: 12.901 ns/day, 1.860 hours/ns, 149.323 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5678 | 6.5678 | 6.5678 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.09179 | 0.09179 | 0.09179 | 0.0 | 1.37 Other | | 0.0116 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223246 ave 223246 max 223246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223246 Ave neighs/atom = 111.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.892771233162, Press = -0.139763286405712 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -16073.287 -16073.287 -16137.438 -16137.438 248.27031 248.27031 36135.209 36135.209 3356.5586 3356.5586 147000 -16068.473 -16068.473 -16134.079 -16134.079 253.90234 253.90234 36203.593 36203.593 -102.49529 -102.49529 Loop time of 7.50045 on 1 procs for 1000 steps with 2000 atoms Performance: 11.519 ns/day, 2.083 hours/ns, 133.325 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3157 | 7.3157 | 7.3157 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024361 | 0.024361 | 0.024361 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 1.99 Other | | 0.01128 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223362 ave 223362 max 223362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223362 Ave neighs/atom = 111.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88132914534, Press = -0.5709706128439 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -16068.473 -16068.473 -16134.079 -16134.079 253.90234 253.90234 36203.593 36203.593 -102.49529 -102.49529 148000 -16072.452 -16072.452 -16136.15 -16136.15 246.51862 246.51862 36219.867 36219.867 -1097.7873 -1097.7873 Loop time of 7.73484 on 1 procs for 1000 steps with 2000 atoms Performance: 11.170 ns/day, 2.149 hours/ns, 129.285 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5721 | 7.5721 | 7.5721 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10794 | 0.10794 | 0.10794 | 0.0 | 1.40 Other | | 0.03086 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223204 ave 223204 max 223204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223204 Ave neighs/atom = 111.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869659205778, Press = -0.160037075345179 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -16072.452 -16072.452 -16136.15 -16136.15 246.51862 246.51862 36219.867 36219.867 -1097.7873 -1097.7873 149000 -16069.603 -16069.603 -16135.509 -16135.509 255.065 255.065 36206.915 36206.915 -273.66448 -273.66448 Loop time of 7.03562 on 1 procs for 1000 steps with 2000 atoms Performance: 12.280 ns/day, 1.954 hours/ns, 142.134 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8823 | 6.8823 | 6.8823 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043887 | 0.043887 | 0.043887 | 0.0 | 0.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.098436 | 0.098436 | 0.098436 | 0.0 | 1.40 Other | | 0.01099 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223260 ave 223260 max 223260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223260 Ave neighs/atom = 111.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87365624425, Press = 0.0188638237944037 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -16069.603 -16069.603 -16135.509 -16135.509 255.065 255.065 36206.915 36206.915 -273.66448 -273.66448 150000 -16069.447 -16069.447 -16135.908 -16135.908 257.2102 257.2102 36169.24 36169.24 1679.2435 1679.2435 Loop time of 6.87888 on 1 procs for 1000 steps with 2000 atoms Performance: 12.560 ns/day, 1.911 hours/ns, 145.372 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7168 | 6.7168 | 6.7168 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043732 | 0.043732 | 0.043732 | 0.0 | 0.64 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10758 | 0.10758 | 0.10758 | 0.0 | 1.56 Other | | 0.0107 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223210 ave 223210 max 223210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223210 Ave neighs/atom = 111.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877837620695, Press = -0.0436424392591326 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -16069.447 -16069.447 -16135.908 -16135.908 257.2102 257.2102 36169.24 36169.24 1679.2435 1679.2435 151000 -16069.378 -16069.378 -16134.94 -16134.94 253.73246 253.73246 36190.241 36190.241 498.73219 498.73219 Loop time of 7.02057 on 1 procs for 1000 steps with 2000 atoms Performance: 12.307 ns/day, 1.950 hours/ns, 142.438 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8057 | 6.8057 | 6.8057 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025789 | 0.025789 | 0.025789 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17821 | 0.17821 | 0.17821 | 0.0 | 2.54 Other | | 0.01083 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223314 ave 223314 max 223314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223314 Ave neighs/atom = 111.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882129394752, Press = -0.297022344456978 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -16069.378 -16069.378 -16134.94 -16134.94 253.73246 253.73246 36190.241 36190.241 498.73219 498.73219 152000 -16065.696 -16065.696 -16133.888 -16133.888 263.90911 263.90911 36209.918 36209.918 -360.77594 -360.77594 Loop time of 7.78218 on 1 procs for 1000 steps with 2000 atoms Performance: 11.102 ns/day, 2.162 hours/ns, 128.499 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5987 | 7.5987 | 7.5987 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043914 | 0.043914 | 0.043914 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12831 | 0.12831 | 0.12831 | 0.0 | 1.65 Other | | 0.01125 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223218 ave 223218 max 223218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223218 Ave neighs/atom = 111.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891694267414, Press = -0.221702389486827 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -16065.696 -16065.696 -16133.888 -16133.888 263.90911 263.90911 36209.918 36209.918 -360.77594 -360.77594 153000 -16069.63 -16069.63 -16133.589 -16133.589 247.52736 247.52736 36217.492 36217.492 -789.43065 -789.43065 Loop time of 6.48222 on 1 procs for 1000 steps with 2000 atoms Performance: 13.329 ns/day, 1.801 hours/ns, 154.268 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3003 | 6.3003 | 6.3003 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023838 | 0.023838 | 0.023838 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14715 | 0.14715 | 0.14715 | 0.0 | 2.27 Other | | 0.01089 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223182 ave 223182 max 223182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223182 Ave neighs/atom = 111.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88412792032, Press = -0.110867071167456 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -16069.63 -16069.63 -16133.589 -16133.589 247.52736 247.52736 36217.492 36217.492 -789.43065 -789.43065 154000 -16070.179 -16070.179 -16134.939 -16134.939 250.62804 250.62804 36209.726 36209.726 -318.38561 -318.38561 Loop time of 7.18263 on 1 procs for 1000 steps with 2000 atoms Performance: 12.029 ns/day, 1.995 hours/ns, 139.225 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0407 | 7.0407 | 7.0407 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023752 | 0.023752 | 0.023752 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10737 | 0.10737 | 0.10737 | 0.0 | 1.49 Other | | 0.01075 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223138 ave 223138 max 223138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223138 Ave neighs/atom = 111.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879446640063, Press = -0.23933292838427 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -16070.179 -16070.179 -16134.939 -16134.939 250.62804 250.62804 36209.726 36209.726 -318.38561 -318.38561 155000 -16066.478 -16066.478 -16132.967 -16132.967 257.3224 257.3224 36198.68 36198.68 265.11703 265.11703 Loop time of 7.15382 on 1 procs for 1000 steps with 2000 atoms Performance: 12.077 ns/day, 1.987 hours/ns, 139.786 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8904 | 6.8904 | 6.8904 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064335 | 0.064335 | 0.064335 | 0.0 | 0.90 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 2.07 Other | | 0.05097 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223204 ave 223204 max 223204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223204 Ave neighs/atom = 111.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.873784660938, Press = -0.0225739296460832 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -16066.478 -16066.478 -16132.967 -16132.967 257.3224 257.3224 36198.68 36198.68 265.11703 265.11703 156000 -16072.212 -16072.212 -16134.969 -16134.969 242.87795 242.87795 36160.485 36160.485 2145.9246 2145.9246 Loop time of 6.31412 on 1 procs for 1000 steps with 2000 atoms Performance: 13.684 ns/day, 1.754 hours/ns, 158.375 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1718 | 6.1718 | 6.1718 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023606 | 0.023606 | 0.023606 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 1.71 Other | | 0.01062 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223096 ave 223096 max 223096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223096 Ave neighs/atom = 111.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.872391109515, Press = -0.157713325064848 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -16072.212 -16072.212 -16134.969 -16134.969 242.87795 242.87795 36160.485 36160.485 2145.9246 2145.9246 157000 -16068.743 -16068.743 -16131.81 -16131.81 244.07893 244.07893 36221.592 36221.592 -990.62675 -990.62675 Loop time of 6.51059 on 1 procs for 1000 steps with 2000 atoms Performance: 13.271 ns/day, 1.808 hours/ns, 153.596 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.308 | 6.308 | 6.308 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043449 | 0.043449 | 0.043449 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14865 | 0.14865 | 0.14865 | 0.0 | 2.28 Other | | 0.01044 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223298 ave 223298 max 223298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223298 Ave neighs/atom = 111.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.863240515606, Press = -0.366044239146114 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -16068.743 -16068.743 -16131.81 -16131.81 244.07893 244.07893 36221.592 36221.592 -990.62675 -990.62675 158000 -16069.253 -16069.253 -16133.932 -16133.932 250.31467 250.31467 36245.444 36245.444 -2314.1929 -2314.1929 Loop time of 5.92369 on 1 procs for 1000 steps with 2000 atoms Performance: 14.586 ns/day, 1.645 hours/ns, 168.814 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7321 | 5.7321 | 5.7321 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023409 | 0.023409 | 0.023409 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 2.66 Other | | 0.01059 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223084 ave 223084 max 223084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223084 Ave neighs/atom = 111.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.872961403311, Press = -0.337979118433568 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -16069.253 -16069.253 -16133.932 -16133.932 250.31467 250.31467 36245.444 36245.444 -2314.1929 -2314.1929 159000 -16069.025 -16069.025 -16134.22 -16134.22 252.30984 252.30984 36225.463 36225.463 -1298.1436 -1298.1436 Loop time of 5.65774 on 1 procs for 1000 steps with 2000 atoms Performance: 15.271 ns/day, 1.572 hours/ns, 176.749 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5158 | 5.5158 | 5.5158 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023449 | 0.023449 | 0.023449 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10782 | 0.10782 | 0.10782 | 0.0 | 1.91 Other | | 0.01068 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223192 ave 223192 max 223192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223192 Ave neighs/atom = 111.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880736560628, Press = 0.0731610514876358 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -16069.025 -16069.025 -16134.22 -16134.22 252.30984 252.30984 36225.463 36225.463 -1298.1436 -1298.1436 160000 -16069.856 -16069.856 -16134.23 -16134.23 249.13208 249.13208 36179.395 36179.395 1102.1698 1102.1698 Loop time of 5.73768 on 1 procs for 1000 steps with 2000 atoms Performance: 15.058 ns/day, 1.594 hours/ns, 174.286 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.616 | 5.616 | 5.616 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023606 | 0.023606 | 0.023606 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087543 | 0.087543 | 0.087543 | 0.0 | 1.53 Other | | 0.01054 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223152 ave 223152 max 223152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223152 Ave neighs/atom = 111.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881731161709, Press = -0.00484753276399249 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -16069.856 -16069.856 -16134.23 -16134.23 249.13208 249.13208 36179.395 36179.395 1102.1698 1102.1698 161000 -16066.564 -16066.564 -16132.238 -16132.238 254.16295 254.16295 36194.224 36194.224 505.92084 505.92084 Loop time of 6.61716 on 1 procs for 1000 steps with 2000 atoms Performance: 13.057 ns/day, 1.838 hours/ns, 151.122 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4344 | 6.4344 | 6.4344 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02356 | 0.02356 | 0.02356 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12843 | 0.12843 | 0.12843 | 0.0 | 1.94 Other | | 0.03074 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223248 ave 223248 max 223248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223248 Ave neighs/atom = 111.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894230215868, Press = -0.170530152437784 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -16066.564 -16066.564 -16132.238 -16132.238 254.16295 254.16295 36194.224 36194.224 505.92084 505.92084 162000 -16069.355 -16069.355 -16135.109 -16135.109 254.4761 254.4761 36207.716 36207.716 -402.05966 -402.05966 Loop time of 6.53641 on 1 procs for 1000 steps with 2000 atoms Performance: 13.218 ns/day, 1.816 hours/ns, 152.989 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3688 | 6.3688 | 6.3688 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063601 | 0.063601 | 0.063601 | 0.0 | 0.97 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.093367 | 0.093367 | 0.093367 | 0.0 | 1.43 Other | | 0.01066 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223200 ave 223200 max 223200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223200 Ave neighs/atom = 111.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899238359285, Press = -0.17128810094394 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -16069.355 -16069.355 -16135.109 -16135.109 254.4761 254.4761 36207.716 36207.716 -402.05966 -402.05966 163000 -16068.382 -16068.382 -16132.55 -16132.55 248.33691 248.33691 36209.821 36209.821 -432.39895 -432.39895 Loop time of 6.67393 on 1 procs for 1000 steps with 2000 atoms Performance: 12.946 ns/day, 1.854 hours/ns, 149.837 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4714 | 6.4714 | 6.4714 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16827 | 0.16827 | 0.16827 | 0.0 | 2.52 Other | | 0.01072 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223178 ave 223178 max 223178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223178 Ave neighs/atom = 111.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.896599192675, Press = -0.13112529392332 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -16068.382 -16068.382 -16132.55 -16132.55 248.33691 248.33691 36209.821 36209.821 -432.39895 -432.39895 164000 -16069.971 -16069.971 -16134.726 -16134.726 250.60549 250.60549 36202.115 36202.115 -70.638206 -70.638206 Loop time of 6.13532 on 1 procs for 1000 steps with 2000 atoms Performance: 14.082 ns/day, 1.704 hours/ns, 162.991 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9723 | 5.9723 | 5.9723 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02371 | 0.02371 | 0.02371 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12869 | 0.12869 | 0.12869 | 0.0 | 2.10 Other | | 0.01058 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223144 ave 223144 max 223144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223144 Ave neighs/atom = 111.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888775761451, Press = -0.0509442231471038 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -16069.971 -16069.971 -16134.726 -16134.726 250.60549 250.60549 36202.115 36202.115 -70.638206 -70.638206 165000 -16068.265 -16068.265 -16133.505 -16133.505 252.488 252.488 36171.008 36171.008 1648.9224 1648.9224 Loop time of 5.54272 on 1 procs for 1000 steps with 2000 atoms Performance: 15.588 ns/day, 1.540 hours/ns, 180.417 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4004 | 5.4004 | 5.4004 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023412 | 0.023412 | 0.023412 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10825 | 0.10825 | 0.10825 | 0.0 | 1.95 Other | | 0.01064 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223250 ave 223250 max 223250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223250 Ave neighs/atom = 111.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90448502759, Press = -0.0118519943475686 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -16068.265 -16068.265 -16133.505 -16133.505 252.488 252.488 36171.008 36171.008 1648.9224 1648.9224 166000 -16069.043 -16069.043 -16134.441 -16134.441 253.09708 253.09708 36190.542 36190.542 614.31908 614.31908 Loop time of 5.44093 on 1 procs for 1000 steps with 2000 atoms Performance: 15.880 ns/day, 1.511 hours/ns, 183.792 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 | 5.3194 | 5.3194 | 5.3194 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023281 | 0.023281 | 0.023281 | 0.0 | 0.43 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.087299 | 0.087299 | 0.087299 | 0.0 | 1.60 Other | | 0.0109 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223170 ave 223170 max 223170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223170 Ave neighs/atom = 111.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914333794075, Press = -0.378085890130815 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -16069.043 -16069.043 -16134.441 -16134.441 253.09708 253.09708 36190.542 36190.542 614.31908 614.31908 167000 -16068.61 -16068.61 -16134.219 -16134.219 253.9151 253.9151 36247.651 36247.651 -2425.144 -2425.144 Loop time of 5.66742 on 1 procs for 1000 steps with 2000 atoms Performance: 15.245 ns/day, 1.574 hours/ns, 176.447 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4646 | 5.4646 | 5.4646 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023328 | 0.023328 | 0.023328 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 2.97 Other | | 0.01093 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223194 ave 223194 max 223194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223194 Ave neighs/atom = 111.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917553342351, Press = -0.35543334053771 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -16068.61 -16068.61 -16134.219 -16134.219 253.9151 253.9151 36247.651 36247.651 -2425.144 -2425.144 168000 -16069.63 -16069.63 -16133.6 -16133.6 247.57361 247.57361 36232.737 36232.737 -1618.9459 -1618.9459 Loop time of 5.56616 on 1 procs for 1000 steps with 2000 atoms Performance: 15.522 ns/day, 1.546 hours/ns, 179.657 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4238 | 5.4238 | 5.4238 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023674 | 0.023674 | 0.023674 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10801 | 0.10801 | 0.10801 | 0.0 | 1.94 Other | | 0.01063 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223076 ave 223076 max 223076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223076 Ave neighs/atom = 111.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916057884126, Press = 0.139073299395601 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -16069.63 -16069.63 -16133.6 -16133.6 247.57361 247.57361 36232.737 36232.737 -1618.9459 -1618.9459 169000 -16070.414 -16070.414 -16135.72 -16135.72 252.74041 252.74041 36178.546 36178.546 1158.7255 1158.7255 Loop time of 5.9536 on 1 procs for 1000 steps with 2000 atoms Performance: 14.512 ns/day, 1.654 hours/ns, 167.965 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7914 | 5.7914 | 5.7914 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12803 | 0.12803 | 0.12803 | 0.0 | 2.15 Other | | 0.01063 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223140 ave 223140 max 223140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223140 Ave neighs/atom = 111.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910869492528, Press = -0.0103049109129304 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -16070.414 -16070.414 -16135.72 -16135.72 252.74041 252.74041 36178.546 36178.546 1158.7255 1158.7255 170000 -16068.323 -16068.323 -16134.802 -16134.802 257.27955 257.27955 36183.225 36183.225 998.45943 998.45943 Loop time of 5.93774 on 1 procs for 1000 steps with 2000 atoms Performance: 14.551 ns/day, 1.649 hours/ns, 168.414 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7758 | 5.7758 | 5.7758 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023519 | 0.023519 | 0.023519 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10781 | 0.10781 | 0.10781 | 0.0 | 1.82 Other | | 0.03061 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223238 ave 223238 max 223238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223238 Ave neighs/atom = 111.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895945986618, Press = -0.233258880397673 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -16068.323 -16068.323 -16134.802 -16134.802 257.27955 257.27955 36183.225 36183.225 998.45943 998.45943 171000 -16070.147 -16070.147 -16134.385 -16134.385 248.60567 248.60567 36212.636 36212.636 -677.70421 -677.70421 Loop time of 5.98605 on 1 procs for 1000 steps with 2000 atoms Performance: 14.434 ns/day, 1.663 hours/ns, 167.055 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7824 | 5.7824 | 5.7824 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043864 | 0.043864 | 0.043864 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 2.49 Other | | 0.01067 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223198 ave 223198 max 223198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223198 Ave neighs/atom = 111.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.896169989171, Press = -0.330840755785661 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -16070.147 -16070.147 -16134.385 -16134.385 248.60567 248.60567 36212.636 36212.636 -677.70421 -677.70421 172000 -16070.745 -16070.745 -16135.761 -16135.761 251.617 251.617 36227.357 36227.357 -1482.1275 -1482.1275 Loop time of 6.60948 on 1 procs for 1000 steps with 2000 atoms Performance: 13.072 ns/day, 1.836 hours/ns, 151.298 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4076 | 6.4076 | 6.4076 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083563 | 0.083563 | 0.083563 | 0.0 | 1.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10777 | 0.10777 | 0.10777 | 0.0 | 1.63 Other | | 0.01057 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223188 ave 223188 max 223188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223188 Ave neighs/atom = 111.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893822990459, Press = -0.072827651226947 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -16070.745 -16070.745 -16135.761 -16135.761 251.617 251.617 36227.357 36227.357 -1482.1275 -1482.1275 173000 -16066.949 -16066.949 -16132.664 -16132.664 254.32641 254.32641 36207.521 36207.521 -172.61798 -172.61798 Loop time of 5.80329 on 1 procs for 1000 steps with 2000 atoms Performance: 14.888 ns/day, 1.612 hours/ns, 172.316 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.661 | 5.661 | 5.661 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023425 | 0.023425 | 0.023425 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 1.86 Other | | 0.0108 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223158 ave 223158 max 223158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223158 Ave neighs/atom = 111.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906541871059, Press = 0.0262617175893394 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -16066.949 -16066.949 -16132.664 -16132.664 254.32641 254.32641 36207.521 36207.521 -172.61798 -172.61798 174000 -16070.157 -16070.157 -16134.915 -16134.915 250.62194 250.62194 36149.393 36149.393 2677.8983 2677.8983 Loop time of 6.03826 on 1 procs for 1000 steps with 2000 atoms Performance: 14.309 ns/day, 1.677 hours/ns, 165.611 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 | 5.9164 | 5.9164 | 5.9164 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023379 | 0.023379 | 0.023379 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.087865 | 0.087865 | 0.087865 | 0.0 | 1.46 Other | | 0.0106 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223100 ave 223100 max 223100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223100 Ave neighs/atom = 111.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914854246308, Press = -0.0886606032605287 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -16070.157 -16070.157 -16134.915 -16134.915 250.62194 250.62194 36149.393 36149.393 2677.8983 2677.8983 175000 -16067.123 -16067.123 -16133.495 -16133.495 256.86892 256.86892 36174.792 36174.792 1473.1525 1473.1525 Loop time of 6.02395 on 1 procs for 1000 steps with 2000 atoms Performance: 14.343 ns/day, 1.673 hours/ns, 166.004 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8614 | 5.8614 | 5.8614 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023468 | 0.023468 | 0.023468 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12833 | 0.12833 | 0.12833 | 0.0 | 2.13 Other | | 0.0107 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223264 ave 223264 max 223264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223264 Ave neighs/atom = 111.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924884585912, Press = -0.361545464286345 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -16067.123 -16067.123 -16133.495 -16133.495 256.86892 256.86892 36174.792 36174.792 1473.1525 1473.1525 176000 -16069.441 -16069.441 -16134.082 -16134.082 250.16813 250.16813 36225.375 36225.375 -1339.9989 -1339.9989 Loop time of 5.52882 on 1 procs for 1000 steps with 2000 atoms Performance: 15.627 ns/day, 1.536 hours/ns, 180.870 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3874 | 5.3874 | 5.3874 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023415 | 0.023415 | 0.023415 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10743 | 0.10743 | 0.10743 | 0.0 | 1.94 Other | | 0.01059 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223202 ave 223202 max 223202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223202 Ave neighs/atom = 111.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926599999733, Press = -0.228265631509298 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -16069.441 -16069.441 -16134.082 -16134.082 250.16813 250.16813 36225.375 36225.375 -1339.9989 -1339.9989 177000 -16068.213 -16068.213 -16134.008 -16134.008 254.63299 254.63299 36205.899 36205.899 -341.77564 -341.77564 Loop time of 5.93308 on 1 procs for 1000 steps with 2000 atoms Performance: 14.562 ns/day, 1.648 hours/ns, 168.547 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7881 | 5.7881 | 5.7881 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023679 | 0.023679 | 0.023679 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090339 | 0.090339 | 0.090339 | 0.0 | 1.52 Other | | 0.03095 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223184 ave 223184 max 223184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223184 Ave neighs/atom = 111.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923093574576, Press = -0.12529792144211 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -16068.213 -16068.213 -16134.008 -16134.008 254.63299 254.63299 36205.899 36205.899 -341.77564 -341.77564 178000 -16065.464 -16065.464 -16132.127 -16132.127 257.9951 257.9951 36206.811 36206.811 -48.691283 -48.691283 Loop time of 5.29359 on 1 procs for 1000 steps with 2000 atoms Performance: 16.322 ns/day, 1.470 hours/ns, 188.908 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.153 | 5.153 | 5.153 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023162 | 0.023162 | 0.023162 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10703 | 0.10703 | 0.10703 | 0.0 | 2.02 Other | | 0.01038 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223130 ave 223130 max 223130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223130 Ave neighs/atom = 111.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926990504084, Press = 0.00196002401005876 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -16065.464 -16065.464 -16132.127 -16132.127 257.9951 257.9951 36206.811 36206.811 -48.691283 -48.691283 179000 -16068.737 -16068.737 -16133.856 -16133.856 252.018 252.018 36178.67 36178.67 1336.6245 1336.6245 Loop time of 6.18119 on 1 procs for 1000 steps with 2000 atoms Performance: 13.978 ns/day, 1.717 hours/ns, 161.781 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0593 | 6.0593 | 6.0593 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.087898 | 0.087898 | 0.087898 | 0.0 | 1.42 Other | | 0.01053 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223138 ave 223138 max 223138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223138 Ave neighs/atom = 111.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933451677598, Press = -0.0829447708792101 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -16068.737 -16068.737 -16133.856 -16133.856 252.018 252.018 36178.67 36178.67 1336.6245 1336.6245 180000 -16069.344 -16069.344 -16135.053 -16135.053 254.298 254.298 36172.962 36172.962 1476.635 1476.635 Loop time of 6.28644 on 1 procs for 1000 steps with 2000 atoms Performance: 13.744 ns/day, 1.746 hours/ns, 159.073 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1439 | 6.1439 | 6.1439 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02346 | 0.02346 | 0.02346 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088407 | 0.088407 | 0.088407 | 0.0 | 1.41 Other | | 0.03067 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223204 ave 223204 max 223204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223204 Ave neighs/atom = 111.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934891032878, Press = -0.298648933958344 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -16069.344 -16069.344 -16135.053 -16135.053 254.298 254.298 36172.962 36172.962 1476.635 1476.635 181000 -16070.152 -16070.152 -16134.792 -16134.792 250.16316 250.16316 36238.899 36238.899 -2040.5087 -2040.5087 Loop time of 5.97518 on 1 procs for 1000 steps with 2000 atoms Performance: 14.460 ns/day, 1.660 hours/ns, 167.359 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8527 | 5.8527 | 5.8527 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02372 | 0.02372 | 0.02372 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088019 | 0.088019 | 0.088019 | 0.0 | 1.47 Other | | 0.01074 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223342 ave 223342 max 223342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223342 Ave neighs/atom = 111.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941752758487, Press = -0.379733388961543 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -16070.152 -16070.152 -16134.792 -16134.792 250.16316 250.16316 36238.899 36238.899 -2040.5087 -2040.5087 182000 -16067.814 -16067.814 -16133.392 -16133.392 253.79227 253.79227 36236.671 36236.671 -1877.0614 -1877.0614 Loop time of 6.28362 on 1 procs for 1000 steps with 2000 atoms Performance: 13.750 ns/day, 1.745 hours/ns, 159.144 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1013 | 6.1013 | 6.1013 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023372 | 0.023372 | 0.023372 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12828 | 0.12828 | 0.12828 | 0.0 | 2.04 Other | | 0.03061 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223234 ave 223234 max 223234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223234 Ave neighs/atom = 111.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.947785743543, Press = 0.0455275685620677 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -16067.814 -16067.814 -16133.392 -16133.392 253.79227 253.79227 36236.671 36236.671 -1877.0614 -1877.0614 183000 -16072.779 -16072.779 -16137.794 -16137.794 251.61311 251.61311 36180.003 36180.003 891.3314 891.3314 Loop time of 5.68102 on 1 procs for 1000 steps with 2000 atoms Performance: 15.209 ns/day, 1.578 hours/ns, 176.025 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4294 | 5.4294 | 5.4294 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043141 | 0.043141 | 0.043141 | 0.0 | 0.76 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15773 | 0.15773 | 0.15773 | 0.0 | 2.78 Other | | 0.05074 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223098 ave 223098 max 223098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223098 Ave neighs/atom = 111.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941224755519, Press = -0.0411604009658909 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -16072.779 -16072.779 -16137.794 -16137.794 251.61311 251.61311 36180.003 36180.003 891.3314 891.3314 184000 -16067.804 -16067.804 -16133.536 -16133.536 254.39177 254.39177 36181.587 36181.587 1045.9006 1045.9006 Loop time of 5.43806 on 1 procs for 1000 steps with 2000 atoms Performance: 15.888 ns/day, 1.511 hours/ns, 183.889 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2954 | 5.2954 | 5.2954 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043454 | 0.043454 | 0.043454 | 0.0 | 0.80 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.088547 | 0.088547 | 0.088547 | 0.0 | 1.63 Other | | 0.0106 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223282 ave 223282 max 223282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223282 Ave neighs/atom = 111.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932289722699, Press = -0.170079109154028 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -16067.804 -16067.804 -16133.536 -16133.536 254.39177 254.39177 36181.587 36181.587 1045.9006 1045.9006 185000 -16070.369 -16070.369 -16133.887 -16133.887 245.819 245.819 36210.817 36210.817 -503.10153 -503.10153 Loop time of 6.37488 on 1 procs for 1000 steps with 2000 atoms Performance: 13.553 ns/day, 1.771 hours/ns, 156.866 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2321 | 6.2321 | 6.2321 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10857 | 0.10857 | 0.10857 | 0.0 | 1.70 Other | | 0.01064 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223208 ave 223208 max 223208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223208 Ave neighs/atom = 111.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929160692999, Press = -0.290645237258188 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -16070.369 -16070.369 -16133.887 -16133.887 245.819 245.819 36210.817 36210.817 -503.10153 -503.10153 186000 -16067.084 -16067.084 -16132.879 -16132.879 254.6338 254.6338 36246.148 36246.148 -2282.3334 -2282.3334 Loop time of 5.68096 on 1 procs for 1000 steps with 2000 atoms Performance: 15.209 ns/day, 1.578 hours/ns, 176.026 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5092 | 5.5092 | 5.5092 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043227 | 0.043227 | 0.043227 | 0.0 | 0.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1079 | 0.1079 | 0.1079 | 0.0 | 1.90 Other | | 0.02065 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223130 ave 223130 max 223130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223130 Ave neighs/atom = 111.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923299695827, Press = -0.147764815145607 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -16067.084 -16067.084 -16132.879 -16132.879 254.6338 254.6338 36246.148 36246.148 -2282.3334 -2282.3334 187000 -16067.614 -16067.614 -16134.103 -16134.103 257.31989 257.31989 36177.996 36177.996 1287.5167 1287.5167 Loop time of 6.10438 on 1 procs for 1000 steps with 2000 atoms Performance: 14.154 ns/day, 1.696 hours/ns, 163.817 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9825 | 5.9825 | 5.9825 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023448 | 0.023448 | 0.023448 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087739 | 0.087739 | 0.087739 | 0.0 | 1.44 Other | | 0.01066 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223054 ave 223054 max 223054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223054 Ave neighs/atom = 111.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934596084882, Press = 0.189437272680736 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -16067.614 -16067.614 -16134.103 -16134.103 257.31989 257.31989 36177.996 36177.996 1287.5167 1287.5167 188000 -16069.888 -16069.888 -16134.448 -16134.448 249.8533 249.8533 36162.171 36162.171 2133.5768 2133.5768 Loop time of 6.96175 on 1 procs for 1000 steps with 2000 atoms Performance: 12.411 ns/day, 1.934 hours/ns, 143.642 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8179 | 6.8179 | 6.8179 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0234 | 0.0234 | 0.0234 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10973 | 0.10973 | 0.10973 | 0.0 | 1.58 Other | | 0.0107 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223240 ave 223240 max 223240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223240 Ave neighs/atom = 111.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93544345572, Press = -0.164668627277674 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -16069.888 -16069.888 -16134.448 -16134.448 249.8533 249.8533 36162.171 36162.171 2133.5768 2133.5768 189000 -16067.589 -16067.589 -16135.142 -16135.142 261.43666 261.43666 36179.71 36179.71 1194.4457 1194.4457 Loop time of 5.49521 on 1 procs for 1000 steps with 2000 atoms Performance: 15.723 ns/day, 1.526 hours/ns, 181.977 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 | 5.3332 | 5.3332 | 5.3332 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043187 | 0.043187 | 0.043187 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10814 | 0.10814 | 0.10814 | 0.0 | 1.97 Other | | 0.01069 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223230 ave 223230 max 223230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223230 Ave neighs/atom = 111.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941205796092, Press = -0.212659912623524 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -16067.589 -16067.589 -16135.142 -16135.142 261.43666 261.43666 36179.71 36179.71 1194.4457 1194.4457 190000 -16069.175 -16069.175 -16133.801 -16133.801 250.11046 250.11046 36230.691 36230.691 -1534.0992 -1534.0992 Loop time of 5.75109 on 1 procs for 1000 steps with 2000 atoms Performance: 15.023 ns/day, 1.598 hours/ns, 173.880 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6094 | 5.6094 | 5.6094 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023114 | 0.023114 | 0.023114 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10796 | 0.10796 | 0.10796 | 0.0 | 1.88 Other | | 0.01062 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223280 ave 223280 max 223280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223280 Ave neighs/atom = 111.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93739505639, Press = -0.211329320419213 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -16069.175 -16069.175 -16133.801 -16133.801 250.11046 250.11046 36230.691 36230.691 -1534.0992 -1534.0992 191000 -16068.076 -16068.076 -16134.537 -16134.537 257.21195 257.21195 36211.707 36211.707 -534.39646 -534.39646 Loop time of 5.10999 on 1 procs for 1000 steps with 2000 atoms Performance: 16.908 ns/day, 1.419 hours/ns, 195.695 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9874 | 4.9874 | 4.9874 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023334 | 0.023334 | 0.023334 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088691 | 0.088691 | 0.088691 | 0.0 | 1.74 Other | | 0.01049 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223212 ave 223212 max 223212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223212 Ave neighs/atom = 111.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944742873777, Press = 0.0833285706405341 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -16068.076 -16068.076 -16134.537 -16134.537 257.21195 257.21195 36211.707 36211.707 -534.39646 -534.39646 192000 -16068.166 -16068.166 -16135.608 -16135.608 261.00731 261.00731 36174.048 36174.048 1408.8446 1408.8446 Loop time of 7.31278 on 1 procs for 1000 steps with 2000 atoms Performance: 11.815 ns/day, 2.031 hours/ns, 136.747 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0876 | 7.0876 | 7.0876 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043932 | 0.043932 | 0.043932 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17018 | 0.17018 | 0.17018 | 0.0 | 2.33 Other | | 0.01104 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223150 ave 223150 max 223150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223150 Ave neighs/atom = 111.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.949891963355, Press = -0.116789602037261 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -16068.166 -16068.166 -16135.608 -16135.608 261.00731 261.00731 36174.048 36174.048 1408.8446 1408.8446 193000 -16066.42 -16066.42 -16133.183 -16133.183 258.38092 258.38092 36192.449 36192.449 659.24644 659.24644 Loop time of 8.29333 on 1 procs for 1000 steps with 2000 atoms Performance: 10.418 ns/day, 2.304 hours/ns, 120.579 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0491 | 8.0491 | 8.0491 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084569 | 0.084569 | 0.084569 | 0.0 | 1.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14849 | 0.14849 | 0.14849 | 0.0 | 1.79 Other | | 0.01116 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223246 ave 223246 max 223246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223246 Ave neighs/atom = 111.623 Neighbor list builds = 0 Dangerous builds = 0 36201.6294298058 LAMMPS calculation completed