LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.5254834 4.5254834 4.5254834 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (45.254834 45.254834 45.254834) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 92681.9000258757 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6058.8057 -6058.8057 -6200 -6200 273.15 273.15 92681.9 92681.9 1627.1997 1627.1997 1000 -5918.0809 -5918.0809 -6060.5914 -6060.5914 275.69621 275.69621 94999.577 94999.577 -551.12042 -551.12042 Loop time of 195.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.245 hours/ns, 5.121 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.85 | 194.85 | 194.85 | 0.0 | 99.78 Neigh | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.08 Comm | 0.040863 | 0.040863 | 0.040863 | 0.0 | 0.02 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.22077 | 0.22077 | 0.22077 | 0.0 | 0.11 Other | | 0.01903 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6288.00 ave 6288 max 6288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539950.0 ave 539950 max 539950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539950 Ave neighs/atom = 134.98750 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -5918.0809 -5918.0809 -6060.5914 -6060.5914 275.69621 275.69621 94999.577 94999.577 -551.12042 -551.12042 2000 -5927.384 -5927.384 -6068.1635 -6068.1635 272.34734 272.34734 94675.515 94675.515 136.85024 136.85024 Loop time of 186.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.464 ns/day, 51.737 hours/ns, 5.369 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.78 | 185.78 | 185.78 | 0.0 | 99.75 Neigh | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.08 Comm | 0.062305 | 0.062305 | 0.062305 | 0.0 | 0.03 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.21656 | 0.21656 | 0.21656 | 0.0 | 0.12 Other | | 0.03847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6455.00 ave 6455 max 6455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541078.0 ave 541078 max 541078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541078 Ave neighs/atom = 135.26950 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -5927.384 -5927.384 -6068.1635 -6068.1635 272.34734 272.34734 94675.515 94675.515 136.85024 136.85024 3000 -5915.7347 -5915.7347 -6061.2264 -6061.2264 281.46355 281.46355 94852.435 94852.435 -91.402099 -91.402099 Loop time of 176.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.490 ns/day, 48.982 hours/ns, 5.671 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 | 175.93 | 175.93 | 175.93 | 0.0 | 99.77 Neigh | 0.18653 | 0.18653 | 0.18653 | 0.0 | 0.11 Comm | 0.04256 | 0.04256 | 0.04256 | 0.0 | 0.02 Output | 5.02e-05 | 5.02e-05 | 5.02e-05 | 0.0 | 0.00 Modify | 0.15773 | 0.15773 | 0.15773 | 0.0 | 0.09 Other | | 0.01862 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6397.00 ave 6397 max 6397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540622.0 ave 540622 max 540622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540622 Ave neighs/atom = 135.15550 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -5915.7347 -5915.7347 -6061.2264 -6061.2264 281.46355 281.46355 94852.435 94852.435 -91.402099 -91.402099 4000 -5927.095 -5927.095 -6065.9746 -6065.9746 268.67214 268.67214 94761.982 94761.982 -55.822486 -55.822486 Loop time of 174.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.496 ns/day, 48.410 hours/ns, 5.738 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.84 | 173.84 | 173.84 | 0.0 | 99.75 Neigh | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.09 Comm | 0.042685 | 0.042685 | 0.042685 | 0.0 | 0.02 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.22008 | 0.22008 | 0.22008 | 0.0 | 0.13 Other | | 0.01872 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6305.00 ave 6305 max 6305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540982.0 ave 540982 max 540982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540982 Ave neighs/atom = 135.24550 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -5927.095 -5927.095 -6065.9746 -6065.9746 268.67214 268.67214 94761.982 94761.982 -55.822486 -55.822486 5000 -5918.8016 -5918.8016 -6061.8248 -6061.8248 276.68805 276.68805 94710.332 94710.332 243.94234 243.94234 Loop time of 173.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.499 ns/day, 48.084 hours/ns, 5.777 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 | 172.73 | 172.73 | 172.73 | 0.0 | 99.78 Neigh | 0.1372 | 0.1372 | 0.1372 | 0.0 | 0.08 Comm | 0.042467 | 0.042467 | 0.042467 | 0.0 | 0.02 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.17798 | 0.17798 | 0.17798 | 0.0 | 0.10 Other | | 0.01877 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6371.00 ave 6371 max 6371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540474.0 ave 540474 max 540474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540474 Ave neighs/atom = 135.11850 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 274.634294607956, Press = -72.1422237289648 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -5918.8016 -5918.8016 -6061.8248 -6061.8248 276.68805 276.68805 94710.332 94710.332 243.94234 243.94234 6000 -5923.6679 -5923.6679 -6063.6837 -6063.6837 270.87001 270.87001 95006.877 95006.877 -617.95959 -617.95959 Loop time of 164.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.525 ns/day, 45.744 hours/ns, 6.072 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.2 | 164.2 | 164.2 | 0.0 | 99.71 Neigh | 0.16905 | 0.16905 | 0.16905 | 0.0 | 0.10 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.1824 | 0.1824 | 0.1824 | 0.0 | 0.11 Other | | 0.01867 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6314.00 ave 6314 max 6314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540580.0 ave 540580 max 540580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540580 Ave neighs/atom = 135.14500 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.460206853621, Press = -3.43696284823682 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -5923.6679 -5923.6679 -6063.6837 -6063.6837 270.87001 270.87001 95006.877 95006.877 -617.95959 -617.95959 7000 -5918.3628 -5918.3628 -6061.2856 -6061.2856 276.49388 276.49388 94623.252 94623.252 502.13906 502.13906 Loop time of 174.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.495 ns/day, 48.529 hours/ns, 5.724 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.23 | 174.23 | 174.23 | 0.0 | 99.73 Neigh | 0.16685 | 0.16685 | 0.16685 | 0.0 | 0.10 Comm | 0.083531 | 0.083531 | 0.083531 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2016 | 0.2016 | 0.2016 | 0.0 | 0.12 Other | | 0.01869 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6389.00 ave 6389 max 6389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540840.0 ave 540840 max 540840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540840 Ave neighs/atom = 135.21000 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.144764976829, Press = 13.1967181688072 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -5918.3628 -5918.3628 -6061.2856 -6061.2856 276.49388 276.49388 94623.252 94623.252 502.13906 502.13906 8000 -5923.5212 -5923.5212 -6064.267 -6064.267 272.28225 272.28225 94813.115 94813.115 -118.92801 -118.92801 Loop time of 177.504 on 1 procs for 1000 steps with 4000 atoms Performance: 0.487 ns/day, 49.307 hours/ns, 5.634 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 | 177.01 | 177.01 | 177.01 | 0.0 | 99.72 Neigh | 0.18851 | 0.18851 | 0.18851 | 0.0 | 0.11 Comm | 0.083432 | 0.083432 | 0.083432 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.20387 | 0.20387 | 0.20387 | 0.0 | 0.11 Other | | 0.01859 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6329.00 ave 6329 max 6329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540812.0 ave 540812 max 540812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540812 Ave neighs/atom = 135.20300 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.110505474117, Press = -5.71900761104479 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -5923.5212 -5923.5212 -6064.267 -6064.267 272.28225 272.28225 94813.115 94813.115 -118.92801 -118.92801 9000 -5918.9254 -5918.9254 -6061.7651 -6061.7651 276.3331 276.3331 94857.943 94857.943 -134.14404 -134.14404 Loop time of 171.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.503 ns/day, 47.740 hours/ns, 5.819 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.44 | 171.44 | 171.44 | 0.0 | 99.75 Neigh | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.09 Comm | 0.042622 | 0.042622 | 0.042622 | 0.0 | 0.02 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.21294 | 0.21294 | 0.21294 | 0.0 | 0.12 Other | | 0.01871 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6364.00 ave 6364 max 6364 min Hi Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537914.0 ave 537914 max 537914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537914 Ave neighs/atom = 134.47850 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.450557538297, Press = 0.120732980168154 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -5857.5935 -5857.5935 -6033.0764 -6033.0764 339.48369 339.48369 95409.059 95409.059 -466.60394 -466.60394 10000 -5861.1273 -5861.1273 -6034.0048 -6034.0048 334.44318 334.44318 95246.889 95246.889 -44.78442 -44.78442 Loop time of 183.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.472 ns/day, 50.856 hours/ns, 5.462 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 | 182.64 | 182.64 | 182.64 | 0.0 | 99.76 Neigh | 0.18541 | 0.18541 | 0.18541 | 0.0 | 0.10 Comm | 0.043633 | 0.043633 | 0.043633 | 0.0 | 0.02 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.19516 | 0.19516 | 0.19516 | 0.0 | 0.11 Other | | 0.01863 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6361.00 ave 6361 max 6361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538448.0 ave 538448 max 538448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538448 Ave neighs/atom = 134.61200 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.448970443284, Press = -4.6150512338862 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -5861.1273 -5861.1273 -6034.0048 -6034.0048 334.44318 334.44318 95246.889 95246.889 -44.78442 -44.78442 11000 -5862.4073 -5862.4073 -6035.4491 -6035.4491 334.761 334.761 95113.371 95113.371 333.78624 333.78624 Loop time of 220.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.346 hours/ns, 4.528 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 | 220.26 | 220.26 | 220.26 | 0.0 | 99.74 Neigh | 0.26839 | 0.26839 | 0.26839 | 0.0 | 0.12 Comm | 0.066202 | 0.066202 | 0.066202 | 0.0 | 0.03 Output | 0.0001144 | 0.0001144 | 0.0001144 | 0.0 | 0.00 Modify | 0.22876 | 0.22876 | 0.22876 | 0.0 | 0.10 Other | | 0.01891 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6287.00 ave 6287 max 6287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538978.0 ave 538978 max 538978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538978 Ave neighs/atom = 134.74450 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.386539319243, Press = 0.336069501123406 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -5862.4073 -5862.4073 -6035.4491 -6035.4491 334.761 334.761 95113.371 95113.371 333.78624 333.78624 12000 -5857.7084 -5857.7084 -6032.5784 -6032.5784 338.29791 338.29791 95459.045 95459.045 -548.55343 -548.55343 Loop time of 216.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.117 hours/ns, 4.621 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 | 215.87 | 215.87 | 215.87 | 0.0 | 99.75 Neigh | 0.26152 | 0.26152 | 0.26152 | 0.0 | 0.12 Comm | 0.064517 | 0.064517 | 0.064517 | 0.0 | 0.03 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.18547 | 0.18547 | 0.18547 | 0.0 | 0.09 Other | | 0.03866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6349.00 ave 6349 max 6349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538252.0 ave 538252 max 538252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538252 Ave neighs/atom = 134.56300 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.574052982928, Press = 1.56035871703005 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -5857.7084 -5857.7084 -6032.5784 -6032.5784 338.29791 338.29791 95459.045 95459.045 -548.55343 -548.55343 13000 -5859.4813 -5859.4813 -6029.8971 -6029.8971 329.6809 329.6809 95462.723 95462.723 -513.5757 -513.5757 Loop time of 214.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.509 hours/ns, 4.668 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.59 | 213.59 | 213.59 | 0.0 | 99.70 Neigh | 0.31267 | 0.31267 | 0.31267 | 0.0 | 0.15 Comm | 0.099612 | 0.099612 | 0.099612 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21544 | 0.21544 | 0.21544 | 0.0 | 0.10 Other | | 0.0184 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6371.00 ave 6371 max 6371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537458.0 ave 537458 max 537458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537458 Ave neighs/atom = 134.36450 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.406377577678, Press = -3.58120649231326 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -5859.4813 -5859.4813 -6029.8971 -6029.8971 329.6809 329.6809 95462.723 95462.723 -513.5757 -513.5757 14000 -5857.8564 -5857.8564 -6031.8946 -6031.8946 336.68871 336.68871 95182.852 95182.852 262.03597 262.03597 Loop time of 215.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.986 hours/ns, 4.631 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 | 215.29 | 215.29 | 215.29 | 0.0 | 99.70 Neigh | 0.27276 | 0.27276 | 0.27276 | 0.0 | 0.13 Comm | 0.064839 | 0.064839 | 0.064839 | 0.0 | 0.03 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.27938 | 0.27938 | 0.27938 | 0.0 | 0.13 Other | | 0.03881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6397.00 ave 6397 max 6397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538648.0 ave 538648 max 538648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538648 Ave neighs/atom = 134.66200 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.50393258147, Press = -2.24870424682489 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -5857.8564 -5857.8564 -6031.8946 -6031.8946 336.68871 336.68871 95182.852 95182.852 262.03597 262.03597 15000 -5863.6462 -5863.6462 -6033.9037 -6033.9037 329.37473 329.37473 95136.591 95136.591 301.42931 301.42931 Loop time of 212.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.127 hours/ns, 4.698 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.36 | 212.36 | 212.36 | 0.0 | 99.77 Neigh | 0.20925 | 0.20925 | 0.20925 | 0.0 | 0.10 Comm | 0.044899 | 0.044899 | 0.044899 | 0.0 | 0.02 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.22292 | 0.22292 | 0.22292 | 0.0 | 0.10 Other | | 0.01836 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6288.00 ave 6288 max 6288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538778.0 ave 538778 max 538778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538778 Ave neighs/atom = 134.69450 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.394811839891, Press = -0.0363280700713417 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -5863.6462 -5863.6462 -6033.9037 -6033.9037 329.37473 329.37473 95136.591 95136.591 301.42931 301.42931 16000 -5862.2148 -5862.2148 -6037.3792 -6037.3792 338.86735 338.86735 95251.509 95251.509 -84.667359 -84.667359 Loop time of 215.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.860 hours/ns, 4.640 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.92 | 214.92 | 214.92 | 0.0 | 99.74 Neigh | 0.2345 | 0.2345 | 0.2345 | 0.0 | 0.11 Comm | 0.064937 | 0.064937 | 0.064937 | 0.0 | 0.03 Output | 5.31e-05 | 5.31e-05 | 5.31e-05 | 0.0 | 0.00 Modify | 0.25285 | 0.25285 | 0.25285 | 0.0 | 0.12 Other | | 0.01862 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341.00 ave 6341 max 6341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538408.0 ave 538408 max 538408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538408 Ave neighs/atom = 134.60200 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.501185306836, Press = 0.0609432814127131 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -5862.2148 -5862.2148 -6037.3792 -6037.3792 338.86735 338.86735 95251.509 95251.509 -84.667359 -84.667359 17000 -5859.7759 -5859.7759 -6032.8479 -6032.8479 334.81966 334.81966 95424.737 95424.737 -504.77747 -504.77747 Loop time of 208.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 58.020 hours/ns, 4.788 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.29 | 208.29 | 208.29 | 0.0 | 99.72 Neigh | 0.21724 | 0.21724 | 0.21724 | 0.0 | 0.10 Comm | 0.088018 | 0.088018 | 0.088018 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24263 | 0.24263 | 0.24263 | 0.0 | 0.12 Other | | 0.03835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6354.00 ave 6354 max 6354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538290.0 ave 538290 max 538290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538290 Ave neighs/atom = 134.57250 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.429237918869, Press = -0.967254221464535 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -5859.7759 -5859.7759 -6032.8479 -6032.8479 334.81966 334.81966 95424.737 95424.737 -504.77747 -504.77747 18000 -5858.9003 -5858.9003 -6032.172 -6032.172 335.20589 335.20589 95205.952 95205.952 189.04105 189.04105 Loop time of 197.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.802 hours/ns, 5.069 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 | 196.8 | 196.8 | 196.8 | 0.0 | 99.75 Neigh | 0.22573 | 0.22573 | 0.22573 | 0.0 | 0.11 Comm | 0.043562 | 0.043562 | 0.043562 | 0.0 | 0.02 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.20264 | 0.20264 | 0.20264 | 0.0 | 0.10 Other | | 0.01823 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6176.00 ave 6176 max 6176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537226.0 ave 537226 max 537226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537226 Ave neighs/atom = 134.30650 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.567243161356, Press = -6.03172163286043 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -5858.9003 -5858.9003 -6032.172 -6032.172 335.20589 335.20589 95205.952 95205.952 189.04105 189.04105 19000 -5863.1123 -5863.1123 -6033.8398 -6033.8398 330.284 330.284 95011.158 95011.158 602.22486 602.22486 Loop time of 197.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.901 hours/ns, 5.060 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 | 196.97 | 196.97 | 196.97 | 0.0 | 99.66 Neigh | 0.25187 | 0.25187 | 0.25187 | 0.0 | 0.13 Comm | 0.064028 | 0.064028 | 0.064028 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.32253 | 0.32253 | 0.32253 | 0.0 | 0.16 Other | | 0.03843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6343.00 ave 6343 max 6343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538484.0 ave 538484 max 538484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538484 Ave neighs/atom = 134.62100 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.57124173292, Press = -0.242625239108183 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -5863.1123 -5863.1123 -6033.8398 -6033.8398 330.284 330.284 95011.158 95011.158 602.22486 602.22486 20000 -5857.8447 -5857.8447 -6031.4933 -6031.4933 335.9349 335.9349 95260.366 95260.366 8.6778977 8.6778977 Loop time of 201.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.877 hours/ns, 4.971 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.62 | 200.62 | 200.62 | 0.0 | 99.74 Neigh | 0.20598 | 0.20598 | 0.20598 | 0.0 | 0.10 Comm | 0.063994 | 0.063994 | 0.063994 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.24418 | 0.24418 | 0.24418 | 0.0 | 0.12 Other | | 0.01875 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6389.00 ave 6389 max 6389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538834.0 ave 538834 max 538834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538834 Ave neighs/atom = 134.70850 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.433196875924, Press = 0.525278709074974 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -5857.8447 -5857.8447 -6031.4933 -6031.4933 335.9349 335.9349 95260.366 95260.366 8.6778977 8.6778977 21000 -5864.4752 -5864.4752 -6033.7026 -6033.7026 327.38196 327.38196 95318.498 95318.498 -247.93514 -247.93514 Loop time of 192.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.506 hours/ns, 5.191 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 | 192.01 | 192.01 | 192.01 | 0.0 | 99.68 Neigh | 0.20895 | 0.20895 | 0.20895 | 0.0 | 0.11 Comm | 0.043987 | 0.043987 | 0.043987 | 0.0 | 0.02 Output | 6.21e-05 | 6.21e-05 | 6.21e-05 | 0.0 | 0.00 Modify | 0.34355 | 0.34355 | 0.34355 | 0.0 | 0.18 Other | | 0.01861 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6273.00 ave 6273 max 6273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538578.0 ave 538578 max 538578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538578 Ave neighs/atom = 134.64450 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.320092650398, Press = -0.597194198131688 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -5864.4752 -5864.4752 -6033.7026 -6033.7026 327.38196 327.38196 95318.498 95318.498 -247.93514 -247.93514 22000 -5855.2907 -5855.2907 -6031.0504 -6031.0504 340.01906 340.01906 95218.848 95218.848 239.16772 239.16772 Loop time of 188.145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.262 hours/ns, 5.315 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 | 187.61 | 187.61 | 187.61 | 0.0 | 99.71 Neigh | 0.24517 | 0.24517 | 0.24517 | 0.0 | 0.13 Comm | 0.079051 | 0.079051 | 0.079051 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.17466 | 0.17466 | 0.17466 | 0.0 | 0.09 Other | | 0.03826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6313.00 ave 6313 max 6313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538508.0 ave 538508 max 538508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538508 Ave neighs/atom = 134.62700 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.362773902531, Press = -1.50392907972359 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -5855.2907 -5855.2907 -6031.0504 -6031.0504 340.01906 340.01906 95218.848 95218.848 239.16772 239.16772 23000 -5861.5621 -5861.5621 -6035.4666 -6035.4666 336.43006 336.43006 94995.589 94995.589 648.72779 648.72779 Loop time of 198.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.119 hours/ns, 5.040 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.89 | 197.89 | 197.89 | 0.0 | 99.73 Neigh | 0.24704 | 0.24704 | 0.24704 | 0.0 | 0.12 Comm | 0.043827 | 0.043827 | 0.043827 | 0.0 | 0.02 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.22866 | 0.22866 | 0.22866 | 0.0 | 0.12 Other | | 0.01812 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6422.00 ave 6422 max 6422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539392.0 ave 539392 max 539392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539392 Ave neighs/atom = 134.84800 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.372871402108, Press = 0.951136264873209 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -5861.5621 -5861.5621 -6035.4666 -6035.4666 336.43006 336.43006 94995.589 94995.589 648.72779 648.72779 24000 -5857.7883 -5857.7883 -6032.7848 -6032.7848 338.54262 338.54262 95385.601 95385.601 -287.37802 -287.37802 Loop time of 191.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.167 hours/ns, 5.225 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.88 | 190.88 | 190.88 | 0.0 | 99.73 Neigh | 0.22653 | 0.22653 | 0.22653 | 0.0 | 0.12 Comm | 0.096059 | 0.096059 | 0.096059 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.18273 | 0.18273 | 0.18273 | 0.0 | 0.10 Other | | 0.01842 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319.00 ave 6319 max 6319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538582.0 ave 538582 max 538582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538582 Ave neighs/atom = 134.64550 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.341578516265, Press = 0.975336363610772 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -5857.7883 -5857.7883 -6032.7848 -6032.7848 338.54262 338.54262 95385.601 95385.601 -287.37802 -287.37802 25000 -5861.7213 -5861.7213 -6032.5186 -6032.5186 330.41885 330.41885 95325.199 95325.199 -188.09332 -188.09332 Loop time of 166.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.518 ns/day, 46.318 hours/ns, 5.997 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.27 | 166.27 | 166.27 | 0.0 | 99.72 Neigh | 0.18746 | 0.18746 | 0.18746 | 0.0 | 0.11 Comm | 0.043735 | 0.043735 | 0.043735 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.2049 | 0.2049 | 0.2049 | 0.0 | 0.12 Other | | 0.03869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341.00 ave 6341 max 6341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538858.0 ave 538858 max 538858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538858 Ave neighs/atom = 134.71450 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.288138921616, Press = -0.201423724320653 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -5861.7213 -5861.7213 -6032.5186 -6032.5186 330.41885 330.41885 95325.199 95325.199 -188.09332 -188.09332 26000 -5861.3571 -5861.3571 -6034.8373 -6034.8373 335.60926 335.60926 95282.039 95282.039 -155.22147 -155.22147 Loop time of 220.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.225 hours/ns, 4.537 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 | 219.76 | 219.76 | 219.76 | 0.0 | 99.71 Neigh | 0.32584 | 0.32584 | 0.32584 | 0.0 | 0.15 Comm | 0.04376 | 0.04376 | 0.04376 | 0.0 | 0.02 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.25943 | 0.25943 | 0.25943 | 0.0 | 0.12 Other | | 0.01854 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6299.00 ave 6299 max 6299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538482.0 ave 538482 max 538482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538482 Ave neighs/atom = 134.62050 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.36034955675, Press = -0.422735996748648 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -5861.3571 -5861.3571 -6034.8373 -6034.8373 335.60926 335.60926 95282.039 95282.039 -155.22147 -155.22147 27000 -5860.2689 -5860.2689 -6032.4466 -6032.4466 333.08942 333.08942 95171.4 95171.4 256.42035 256.42035 Loop time of 183.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.471 ns/day, 50.956 hours/ns, 5.451 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 | 182.88 | 182.88 | 182.88 | 0.0 | 99.69 Neigh | 0.21697 | 0.21697 | 0.21697 | 0.0 | 0.12 Comm | 0.085083 | 0.085083 | 0.085083 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.2422 | 0.2422 | 0.2422 | 0.0 | 0.13 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6342.00 ave 6342 max 6342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538640.0 ave 538640 max 538640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538640 Ave neighs/atom = 134.66000 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.359816221791, Press = -0.169476879202129 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -5860.2689 -5860.2689 -6032.4466 -6032.4466 333.08942 333.08942 95171.4 95171.4 256.42035 256.42035 28000 -5866.3285 -5866.3285 -6038.6767 -6038.6767 333.41924 333.41924 95022.53 95022.53 458.14077 458.14077 Loop time of 181.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.475 ns/day, 50.531 hours/ns, 5.497 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.41 | 181.41 | 181.41 | 0.0 | 99.72 Neigh | 0.23266 | 0.23266 | 0.23266 | 0.0 | 0.13 Comm | 0.043414 | 0.043414 | 0.043414 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.20994 | 0.20994 | 0.20994 | 0.0 | 0.12 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6286.00 ave 6286 max 6286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538742.0 ave 538742 max 538742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538742 Ave neighs/atom = 134.68550 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.343451644531, Press = 0.5734712829495 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5866.3285 -5866.3285 -6038.6767 -6038.6767 333.41924 333.41924 95022.53 95022.53 458.14077 458.14077 29000 -5859.9082 -5859.9082 -6031.0184 -6031.0184 331.0243 331.0243 95432.303 95432.303 -482.99732 -482.99732 Loop time of 180.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.272 hours/ns, 5.525 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.49 | 180.49 | 180.49 | 0.0 | 99.73 Neigh | 0.22452 | 0.22452 | 0.22452 | 0.0 | 0.12 Comm | 0.06335 | 0.06335 | 0.06335 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18279 | 0.18279 | 0.18279 | 0.0 | 0.10 Other | | 0.01827 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6349.00 ave 6349 max 6349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538662.0 ave 538662 max 538662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538662 Ave neighs/atom = 134.66550 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.249192395397, Press = 0.761463022584155 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -5859.9082 -5859.9082 -6031.0184 -6031.0184 331.0243 331.0243 95432.303 95432.303 -482.99732 -482.99732 30000 -5862.4621 -5862.4621 -6032.9024 -6032.9024 329.72834 329.72834 95397.932 95397.932 -428.29625 -428.29625 Loop time of 175.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.494 ns/day, 48.621 hours/ns, 5.713 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.52 | 174.52 | 174.52 | 0.0 | 99.71 Neigh | 0.23156 | 0.23156 | 0.23156 | 0.0 | 0.13 Comm | 0.063136 | 0.063136 | 0.063136 | 0.0 | 0.04 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.20241 | 0.20241 | 0.20241 | 0.0 | 0.12 Other | | 0.01847 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6332.00 ave 6332 max 6332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537510.0 ave 537510 max 537510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537510 Ave neighs/atom = 134.37750 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.213821068167, Press = -1.05632663286877 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -5862.4621 -5862.4621 -6032.9024 -6032.9024 329.72834 329.72834 95397.932 95397.932 -428.29625 -428.29625 31000 -5849.4993 -5849.4993 -6026.8181 -6026.8181 343.03522 343.03522 95241.544 95241.544 272.61119 272.61119 Loop time of 182.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.474 ns/day, 50.622 hours/ns, 5.487 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.73 | 181.73 | 181.73 | 0.0 | 99.72 Neigh | 0.24456 | 0.24456 | 0.24456 | 0.0 | 0.13 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 0.02 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.20817 | 0.20817 | 0.20817 | 0.0 | 0.11 Other | | 0.01838 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6339.00 ave 6339 max 6339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538150.0 ave 538150 max 538150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538150 Ave neighs/atom = 134.53750 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.203830159248, Press = -0.785434517781815 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -5849.4993 -5849.4993 -6026.8181 -6026.8181 343.03522 343.03522 95241.544 95241.544 272.61119 272.61119 32000 -5861.9649 -5861.9649 -6032.9879 -6032.9879 330.8556 330.8556 95120.497 95120.497 382.44948 382.44948 Loop time of 184.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.256 hours/ns, 5.419 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.04 | 184.04 | 184.04 | 0.0 | 99.74 Neigh | 0.1678 | 0.1678 | 0.1678 | 0.0 | 0.09 Comm | 0.043071 | 0.043071 | 0.043071 | 0.0 | 0.02 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.25638 | 0.25638 | 0.25638 | 0.0 | 0.14 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6331.00 ave 6331 max 6331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539126.0 ave 539126 max 539126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539126 Ave neighs/atom = 134.78150 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.294645887292, Press = 0.638238045110879 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -5861.9649 -5861.9649 -6032.9879 -6032.9879 330.8556 330.8556 95120.497 95120.497 382.44948 382.44948 33000 -5857.9107 -5857.9107 -6028.7562 -6028.7562 330.51226 330.51226 95467.885 95467.885 -487.68842 -487.68842 Loop time of 181.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.297 hours/ns, 5.523 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.59 | 180.59 | 180.59 | 0.0 | 99.73 Neigh | 0.2173 | 0.2173 | 0.2173 | 0.0 | 0.12 Comm | 0.043479 | 0.043479 | 0.043479 | 0.0 | 0.02 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.20322 | 0.20322 | 0.20322 | 0.0 | 0.11 Other | | 0.01836 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6363.00 ave 6363 max 6363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538060.0 ave 538060 max 538060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538060 Ave neighs/atom = 134.51500 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.264284437665, Press = 0.300063881903855 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -5857.9107 -5857.9107 -6028.7562 -6028.7562 330.51226 330.51226 95467.885 95467.885 -487.68842 -487.68842 34000 -5864.3745 -5864.3745 -6033.5222 -6033.5222 327.22757 327.22757 95256.25 95256.25 -57.940985 -57.940985 Loop time of 182.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.475 ns/day, 50.560 hours/ns, 5.494 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.56 | 181.56 | 181.56 | 0.0 | 99.75 Neigh | 0.19423 | 0.19423 | 0.19423 | 0.0 | 0.11 Comm | 0.042927 | 0.042927 | 0.042927 | 0.0 | 0.02 Output | 5.14e-05 | 5.14e-05 | 5.14e-05 | 0.0 | 0.00 Modify | 0.20126 | 0.20126 | 0.20126 | 0.0 | 0.11 Other | | 0.01818 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6239.00 ave 6239 max 6239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538222.0 ave 538222 max 538222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538222 Ave neighs/atom = 134.55550 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.255185264142, Press = -0.875447704758241 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0k memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -5898.1469 -5898.1469 -6052.7393 -6052.7393 299.06943 299.06943 95022.127 95022.127 -219.88702 -219.88702 35000 -5899.5611 -5899.5611 -6052.8695 -6052.8695 296.58548 296.58548 94880.182 94880.182 192.55586 192.55586 Loop time of 178.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.483 ns/day, 49.674 hours/ns, 5.592 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.32 | 178.32 | 178.32 | 0.0 | 99.72 Neigh | 0.19342 | 0.19342 | 0.19342 | 0.0 | 0.11 Comm | 0.092707 | 0.092707 | 0.092707 | 0.0 | 0.05 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.20101 | 0.20101 | 0.20101 | 0.0 | 0.11 Other | | 0.018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6331.00 ave 6331 max 6331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540376.0 ave 540376 max 540376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540376 Ave neighs/atom = 135.09400 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.280332899376, Press = 0.318583112025398 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -5899.5611 -5899.5611 -6052.8695 -6052.8695 296.58548 296.58548 94880.182 94880.182 192.55586 192.55586 36000 -5904.2754 -5904.2754 -6053.8285 -6053.8285 289.32065 289.32065 94983.417 94983.417 -124.25671 -124.25671 Loop time of 172.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.500 ns/day, 47.984 hours/ns, 5.789 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 | 172.33 | 172.33 | 172.33 | 0.0 | 99.76 Neigh | 0.16979 | 0.16979 | 0.16979 | 0.0 | 0.10 Comm | 0.041995 | 0.041995 | 0.041995 | 0.0 | 0.02 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.18426 | 0.18426 | 0.18426 | 0.0 | 0.11 Other | | 0.01813 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6340.00 ave 6340 max 6340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540184.0 ave 540184 max 540184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540184 Ave neighs/atom = 135.04600 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.230982908209, Press = -0.620159681181038 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -5904.2754 -5904.2754 -6053.8285 -6053.8285 289.32065 289.32065 94983.417 94983.417 -124.25671 -124.25671 37000 -5898.0425 -5898.0425 -6055.7669 -6055.7669 305.12857 305.12857 94839.437 94839.437 311.61395 311.61395 Loop time of 152.278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.567 ns/day, 42.299 hours/ns, 6.567 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.9 | 151.9 | 151.9 | 0.0 | 99.75 Neigh | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.08 Comm | 0.042288 | 0.042288 | 0.042288 | 0.0 | 0.03 Output | 4.84e-05 | 4.84e-05 | 4.84e-05 | 0.0 | 0.00 Modify | 0.18705 | 0.18705 | 0.18705 | 0.0 | 0.12 Other | | 0.01788 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344.00 ave 6344 max 6344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539956.0 ave 539956 max 539956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539956 Ave neighs/atom = 134.98900 Neighbor list builds = 8 Dangerous builds = 0 94945.1556470015 LAMMPS calculation completed