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 = 3.30254 3.30254 3.30254 Created orthogonal box = (0 0 0) to (33.0254 33.0254 33.0254) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000258923 secs Initial system volume: 36019.9819546838 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16099.088 -16099.088 -16180.003 -16180.003 313.15 313.15 36019.982 36019.982 2399.4472 2399.4472 1000 -16017.248 -16017.248 -16096.312 -16096.312 305.98813 305.98813 36189.267 36189.267 -2165.2912 -2165.2912 Loop time of 9.40835 on 1 procs for 1000 steps with 2000 atoms Performance: 9.183 ns/day, 2.613 hours/ns, 106.289 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 | 9.1452 | 9.1452 | 9.1452 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086941 | 0.086941 | 0.086941 | 0.0 | 0.92 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.16407 | 0.16407 | 0.16407 | 0.0 | 1.74 Other | | 0.01205 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16017.248 -16017.248 -16096.312 -16096.312 305.98813 305.98813 36189.267 36189.267 -2165.2912 -2165.2912 2000 -16014.503 -16014.503 -16098.923 -16098.923 326.71752 326.71752 36219.982 36219.982 -3375.6074 -3375.6074 Loop time of 9.50624 on 1 procs for 1000 steps with 2000 atoms Performance: 9.089 ns/day, 2.641 hours/ns, 105.194 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2981 | 9.2981 | 9.2981 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051383 | 0.051383 | 0.051383 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1448 | 0.1448 | 0.1448 | 0.0 | 1.52 Other | | 0.01188 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 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: 273266 ave 273266 max 273266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273266 Ave neighs/atom = 136.633 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16014.503 -16014.503 -16098.923 -16098.923 326.71752 326.71752 36219.982 36219.982 -3375.6074 -3375.6074 3000 -16018.132 -16018.132 -16106.936 -16106.936 343.68376 343.68376 36199.2 36199.2 -2632.3961 -2632.3961 Loop time of 11.9194 on 1 procs for 1000 steps with 2000 atoms Performance: 7.249 ns/day, 3.311 hours/ns, 83.897 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.66 | 11.66 | 11.66 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051778 | 0.051778 | 0.051778 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19532 | 0.19532 | 0.19532 | 0.0 | 1.64 Other | | 0.01216 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 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: 272944 ave 272944 max 272944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272944 Ave neighs/atom = 136.472 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16018.132 -16018.132 -16106.936 -16106.936 343.68376 343.68376 36199.2 36199.2 -2632.3961 -2632.3961 4000 -16015.207 -16015.207 -16096.597 -16096.597 314.98728 314.98728 36177.825 36177.825 -1066.2422 -1066.2422 Loop time of 12.1041 on 1 procs for 1000 steps with 2000 atoms Performance: 7.138 ns/day, 3.362 hours/ns, 82.616 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.754 | 11.754 | 11.754 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.92 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20561 | 0.20561 | 0.20561 | 0.0 | 1.70 Other | | 0.0324 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 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: 272796 ave 272796 max 272796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272796 Ave neighs/atom = 136.398 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16015.207 -16015.207 -16096.597 -16096.597 314.98728 314.98728 36177.825 36177.825 -1066.2422 -1066.2422 5000 -16019.406 -16019.406 -16097.705 -16097.705 303.02415 303.02415 36171.096 36171.096 -1217.1835 -1217.1835 Loop time of 11.9695 on 1 procs for 1000 steps with 2000 atoms Performance: 7.218 ns/day, 3.325 hours/ns, 83.546 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.208 | 11.208 | 11.208 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051998 | 0.051998 | 0.051998 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12493 | 0.12493 | 0.12493 | 0.0 | 1.10 Other | | 0.01202 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 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: 273464 ave 273464 max 273464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273464 Ave neighs/atom = 136.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.991401622315, Press = 348.703247583499 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16009.054 -16009.054 -16092.68 -16092.68 323.64271 323.64271 36183.636 36183.636 -1361.9695 -1361.9695 6000 -16004.846 -16004.846 -16092.972 -16092.972 341.05888 341.05888 36111.002 36111.002 2529.6212 2529.6212 Loop time of 11.13 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.092 hours/ns, 89.847 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 | 10.836 | 10.836 | 10.836 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05179 | 0.05179 | 0.05179 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20988 | 0.20988 | 0.20988 | 0.0 | 1.89 Other | | 0.03214 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 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: 273288 ave 273288 max 273288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273288 Ave neighs/atom = 136.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.351276967395, Press = 1.55460935459469 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16004.846 -16004.846 -16092.972 -16092.972 341.05888 341.05888 36111.002 36111.002 2529.6212 2529.6212 7000 -16004.459 -16004.459 -16092.584 -16092.584 341.05202 341.05202 36185.935 36185.935 -863.06606 -863.06606 Loop time of 11.5769 on 1 procs for 1000 steps with 2000 atoms Performance: 7.463 ns/day, 3.216 hours/ns, 86.379 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.315 | 11.315 | 11.315 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051868 | 0.051868 | 0.051868 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17771 | 0.17771 | 0.17771 | 0.0 | 1.54 Other | | 0.03203 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 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 0 FullNghs: 273268 ave 273268 max 273268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273268 Ave neighs/atom = 136.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.723460059862, Press = 5.6355293602463 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16013.81 -16013.81 -16097.948 -16097.948 325.62118 325.62118 36148.327 36148.327 678.04086 678.04086 8000 -16018.295 -16018.295 -16098.038 -16098.038 308.61534 308.61534 36162.295 36162.295 -560.98933 -560.98933 Loop time of 11.6044 on 1 procs for 1000 steps with 2000 atoms Performance: 7.445 ns/day, 3.223 hours/ns, 86.174 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.338 | 11.338 | 11.338 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03193 | 0.03193 | 0.03193 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2024 | 0.2024 | 0.2024 | 0.0 | 1.74 Other | | 0.03224 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 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: 273146 ave 273146 max 273146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273146 Ave neighs/atom = 136.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485312619925, Press = 9.19683198679065 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16018.295 -16018.295 -16098.038 -16098.038 308.61534 308.61534 36162.295 36162.295 -560.98933 -560.98933 9000 -16016.939 -16016.939 -16097.786 -16097.786 312.88724 312.88724 36164.272 36164.272 -358.12556 -358.12556 Loop time of 12.0335 on 1 procs for 1000 steps with 2000 atoms Performance: 7.180 ns/day, 3.343 hours/ns, 83.101 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.731 | 11.731 | 11.731 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091883 | 0.091883 | 0.091883 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1981 | 0.1981 | 0.1981 | 0.0 | 1.65 Other | | 0.01218 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 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: 273240 ave 273240 max 273240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273240 Ave neighs/atom = 136.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19790412283, Press = 9.44281404310592 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16016.939 -16016.939 -16097.786 -16097.786 312.88724 312.88724 36164.272 36164.272 -358.12556 -358.12556 10000 -16020.602 -16020.602 -16100.808 -16100.808 310.40911 310.40911 36158.562 36158.562 -597.05461 -597.05461 Loop time of 11.1596 on 1 procs for 1000 steps with 2000 atoms Performance: 7.742 ns/day, 3.100 hours/ns, 89.609 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 | 10.837 | 10.837 | 10.837 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.55 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.22877 | 0.22877 | 0.22877 | 0.0 | 2.05 Other | | 0.03217 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 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: 273168 ave 273168 max 273168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273168 Ave neighs/atom = 136.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.154493250515, Press = 3.92283473913456 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16020.602 -16020.602 -16100.808 -16100.808 310.40911 310.40911 36158.562 36158.562 -597.05461 -597.05461 11000 -16016.777 -16016.777 -16096.586 -16096.586 308.86776 308.86776 36130.502 36130.502 972.4439 972.4439 Loop time of 11.0311 on 1 procs for 1000 steps with 2000 atoms Performance: 7.832 ns/day, 3.064 hours/ns, 90.653 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 | 10.86 | 10.86 | 10.86 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051465 | 0.051465 | 0.051465 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10765 | 0.10765 | 0.10765 | 0.0 | 0.98 Other | | 0.01206 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 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: 273144 ave 273144 max 273144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273144 Ave neighs/atom = 136.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173253065686, Press = -0.538277678661649 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16016.777 -16016.777 -16096.586 -16096.586 308.86776 308.86776 36130.502 36130.502 972.4439 972.4439 12000 -16020.012 -16020.012 -16099.293 -16099.293 306.82652 306.82652 36194.867 36194.867 -2521.3151 -2521.3151 Loop time of 10.7144 on 1 procs for 1000 steps with 2000 atoms Performance: 8.064 ns/day, 2.976 hours/ns, 93.332 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.499 | 10.499 | 10.499 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051489 | 0.051489 | 0.051489 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12761 | 0.12761 | 0.12761 | 0.0 | 1.15 Other | | 0.032 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 273228 ave 273228 max 273228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273228 Ave neighs/atom = 136.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408113769253, Press = -0.729439345226991 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16031.334 -16031.334 -16105.76 -16105.76 288.03592 288.03592 36086.822 36086.822 2706.4684 2706.4684 13000 -16025.987 -16025.987 -16101.183 -16101.183 291.01588 291.01588 36095.275 36095.275 2583.6453 2583.6453 Loop time of 10.9756 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.111 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.722 | 10.722 | 10.722 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051969 | 0.051969 | 0.051969 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16943 | 0.16943 | 0.16943 | 0.0 | 1.54 Other | | 0.03216 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 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: 273178 ave 273178 max 273178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273178 Ave neighs/atom = 136.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.380062957867, Press = 3.5820531662514 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16025.987 -16025.987 -16101.183 -16101.183 291.01588 291.01588 36095.275 36095.275 2583.6453 2583.6453 14000 -16029.909 -16029.909 -16105.953 -16105.953 294.29715 294.29715 36100.498 36100.498 1945.1487 1945.1487 Loop time of 10.8649 on 1 procs for 1000 steps with 2000 atoms Performance: 7.952 ns/day, 3.018 hours/ns, 92.040 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07154 | 0.07154 | 0.07154 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1087 | 0.1087 | 0.1087 | 0.0 | 1.00 Other | | 0.03197 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 273280 ave 273280 max 273280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273280 Ave neighs/atom = 136.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440046773297, Press = 1.57644857947487 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16029.909 -16029.909 -16105.953 -16105.953 294.29715 294.29715 36100.498 36100.498 1945.1487 1945.1487 15000 -16027.077 -16027.077 -16104.144 -16104.144 298.25768 298.25768 36102.496 36102.496 2431.6325 2431.6325 Loop time of 11.0456 on 1 procs for 1000 steps with 2000 atoms Performance: 7.822 ns/day, 3.068 hours/ns, 90.534 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 | 10.724 | 10.724 | 10.724 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051791 | 0.051791 | 0.051791 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23767 | 0.23767 | 0.23767 | 0.0 | 2.15 Other | | 0.03208 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 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: 273038 ave 273038 max 273038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273038 Ave neighs/atom = 136.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382052932454, Press = 4.40980838659167 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16027.077 -16027.077 -16104.144 -16104.144 298.25768 298.25768 36102.496 36102.496 2431.6325 2431.6325 16000 -16028.848 -16028.848 -16105.544 -16105.544 296.82046 296.82046 36118.747 36118.747 1230.6736 1230.6736 Loop time of 10.9383 on 1 procs for 1000 steps with 2000 atoms Performance: 7.899 ns/day, 3.038 hours/ns, 91.422 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 | 10.678 | 10.678 | 10.678 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051378 | 0.051378 | 0.051378 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1875 | 0.1875 | 0.1875 | 0.0 | 1.71 Other | | 0.02176 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 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: 273136 ave 273136 max 273136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273136 Ave neighs/atom = 136.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.299554752956, Press = 1.32838072785109 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16028.848 -16028.848 -16105.544 -16105.544 296.82046 296.82046 36118.747 36118.747 1230.6736 1230.6736 17000 -16025.749 -16025.749 -16105.122 -16105.122 307.18114 307.18114 36169.751 36169.751 -787.77836 -787.77836 Loop time of 11.1489 on 1 procs for 1000 steps with 2000 atoms Performance: 7.750 ns/day, 3.097 hours/ns, 89.695 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051694 | 0.051694 | 0.051694 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17426 | 0.17426 | 0.17426 | 0.0 | 1.56 Other | | 0.05196 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 273034 ave 273034 max 273034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273034 Ave neighs/atom = 136.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.261598456359, Press = 1.82245026599177 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16025.749 -16025.749 -16105.122 -16105.122 307.18114 307.18114 36169.751 36169.751 -787.77836 -787.77836 18000 -16027.708 -16027.708 -16102.144 -16102.144 288.07778 288.07778 36187.805 36187.805 -2127.1703 -2127.1703 Loop time of 10.2014 on 1 procs for 1000 steps with 2000 atoms Performance: 8.469 ns/day, 2.834 hours/ns, 98.026 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 | 9.8823 | 9.8823 | 9.8823 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099877 | 0.099877 | 0.099877 | 0.0 | 0.98 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 1.64 Other | | 0.05199 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 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: 272928 ave 272928 max 272928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272928 Ave neighs/atom = 136.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460168525766, Press = -0.101451448833359 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16027.708 -16027.708 -16102.144 -16102.144 288.07778 288.07778 36187.805 36187.805 -2127.1703 -2127.1703 19000 -16031.908 -16031.908 -16104.756 -16104.756 281.93199 281.93199 36160.112 36160.112 -892.07007 -892.07007 Loop time of 11.056 on 1 procs for 1000 steps with 2000 atoms Performance: 7.815 ns/day, 3.071 hours/ns, 90.448 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 | 10.883 | 10.883 | 10.883 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073703 | 0.073703 | 0.073703 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.087759 | 0.087759 | 0.087759 | 0.0 | 0.79 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 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: 273100 ave 273100 max 273100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273100 Ave neighs/atom = 136.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.371725379649, Press = 0.563511531615546 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16031.908 -16031.908 -16104.756 -16104.756 281.93199 281.93199 36160.112 36160.112 -892.07007 -892.07007 20000 -16026.819 -16026.819 -16104.434 -16104.434 300.37598 300.37598 36157.208 36157.208 -805.59782 -805.59782 Loop time of 8.79821 on 1 procs for 1000 steps with 2000 atoms Performance: 9.820 ns/day, 2.444 hours/ns, 113.659 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5473 | 8.5473 | 8.5473 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071571 | 0.071571 | 0.071571 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 1.90 Other | | 0.01193 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 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: 272994 ave 272994 max 272994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272994 Ave neighs/atom = 136.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.223995501089, Press = 0.202869002654096 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16026.819 -16026.819 -16104.434 -16104.434 300.37598 300.37598 36157.208 36157.208 -805.59782 -805.59782 21000 -16029.725 -16029.725 -16103.002 -16103.002 283.58649 283.58649 36135.341 36135.341 382.63026 382.63026 Loop time of 10.7479 on 1 procs for 1000 steps with 2000 atoms Performance: 8.039 ns/day, 2.986 hours/ns, 93.041 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.489 | 10.489 | 10.489 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051516 | 0.051516 | 0.051516 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17585 | 0.17585 | 0.17585 | 0.0 | 1.64 Other | | 0.03183 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 272982 ave 272982 max 272982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272982 Ave neighs/atom = 136.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.145719936448, Press = 1.83503644714848 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16029.725 -16029.725 -16103.002 -16103.002 283.58649 283.58649 36135.341 36135.341 382.63026 382.63026 22000 -16026.887 -16026.887 -16102.082 -16102.082 291.01482 291.01482 36130.073 36130.073 698.75002 698.75002 Loop time of 10.0797 on 1 procs for 1000 steps with 2000 atoms Performance: 8.572 ns/day, 2.800 hours/ns, 99.210 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8691 | 9.8691 | 9.8691 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031356 | 0.031356 | 0.031356 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16745 | 0.16745 | 0.16745 | 0.0 | 1.66 Other | | 0.01179 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 273090 ave 273090 max 273090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273090 Ave neighs/atom = 136.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.244102191816, Press = 2.66871766287865 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16026.887 -16026.887 -16102.082 -16102.082 291.01482 291.01482 36130.073 36130.073 698.75002 698.75002 23000 -16028.214 -16028.214 -16103.505 -16103.505 291.38696 291.38696 36120.072 36120.072 1527.3533 1527.3533 Loop time of 10.994 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.958 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 | 10.739 | 10.739 | 10.739 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051567 | 0.051567 | 0.051567 | 0.0 | 0.47 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19139 | 0.19139 | 0.19139 | 0.0 | 1.74 Other | | 0.01194 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 273094 ave 273094 max 273094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273094 Ave neighs/atom = 136.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.212631644931, Press = 2.31658388846556 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16028.214 -16028.214 -16103.505 -16103.505 291.38696 291.38696 36120.072 36120.072 1527.3533 1527.3533 24000 -16029.457 -16029.457 -16103.086 -16103.086 284.95003 284.95003 36108.28 36108.28 1693.7623 1693.7623 Loop time of 10.901 on 1 procs for 1000 steps with 2000 atoms Performance: 7.926 ns/day, 3.028 hours/ns, 91.735 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.65 | 10.65 | 10.65 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087064 | 0.087064 | 0.087064 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15222 | 0.15222 | 0.15222 | 0.0 | 1.40 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 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: 272994 ave 272994 max 272994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272994 Ave neighs/atom = 136.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.286929026875, Press = 1.46211000609186 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16029.457 -16029.457 -16103.086 -16103.086 284.95003 284.95003 36108.28 36108.28 1693.7623 1693.7623 25000 -16028.545 -16028.545 -16101.689 -16101.689 283.07158 283.07158 36107.344 36107.344 2090.6532 2090.6532 Loop time of 9.55364 on 1 procs for 1000 steps with 2000 atoms Performance: 9.044 ns/day, 2.654 hours/ns, 104.672 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 | 9.3123 | 9.3123 | 9.3123 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031706 | 0.031706 | 0.031706 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17772 | 0.17772 | 0.17772 | 0.0 | 1.86 Other | | 0.03189 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 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: 273224 ave 273224 max 273224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273224 Ave neighs/atom = 136.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.210344941479, Press = 1.46678111067875 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16028.545 -16028.545 -16101.689 -16101.689 283.07158 283.07158 36107.344 36107.344 2090.6532 2090.6532 26000 -16025.243 -16025.243 -16101.88 -16101.88 296.59284 296.59284 36102.896 36102.896 2306.3629 2306.3629 Loop time of 11.0524 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.478 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.661 | 10.661 | 10.661 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17259 | 0.17259 | 0.17259 | 0.0 | 1.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20728 | 0.20728 | 0.20728 | 0.0 | 1.88 Other | | 0.01194 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 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: 273140 ave 273140 max 273140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273140 Ave neighs/atom = 136.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.311620095795, Press = 2.582620721316 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16025.243 -16025.243 -16101.88 -16101.88 296.59284 296.59284 36102.896 36102.896 2306.3629 2306.3629 27000 -16027.9 -16027.9 -16103.916 -16103.916 294.18921 294.18921 36089.757 36089.757 2883.36 2883.36 Loop time of 10.1962 on 1 procs for 1000 steps with 2000 atoms Performance: 8.474 ns/day, 2.832 hours/ns, 98.076 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9837 | 9.9837 | 9.9837 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051605 | 0.051605 | 0.051605 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 1.27 Other | | 0.0319 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 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: 273232 ave 273232 max 273232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273232 Ave neighs/atom = 136.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.31463566846, Press = 3.29474146538143 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16027.9 -16027.9 -16103.916 -16103.916 294.18921 294.18921 36089.757 36089.757 2883.36 2883.36 28000 -16026.194 -16026.194 -16100.948 -16100.948 289.30633 289.30633 36122.561 36122.561 1106.4739 1106.4739 Loop time of 10.822 on 1 procs for 1000 steps with 2000 atoms Performance: 7.984 ns/day, 3.006 hours/ns, 92.405 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 | 10.51 | 10.51 | 10.51 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091754 | 0.091754 | 0.091754 | 0.0 | 0.85 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20824 | 0.20824 | 0.20824 | 0.0 | 1.92 Other | | 0.01189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 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: 273178 ave 273178 max 273178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273178 Ave neighs/atom = 136.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.33159748669, Press = 2.31410921863389 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16026.194 -16026.194 -16100.948 -16100.948 289.30633 289.30633 36122.561 36122.561 1106.4739 1106.4739 29000 -16026.98 -16026.98 -16104.079 -16104.079 298.38317 298.38317 36136.804 36136.804 257.04682 257.04682 Loop time of 10.4577 on 1 procs for 1000 steps with 2000 atoms Performance: 8.262 ns/day, 2.905 hours/ns, 95.623 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.226 | 10.226 | 10.226 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051415 | 0.051415 | 0.051415 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16871 | 0.16871 | 0.16871 | 0.0 | 1.61 Other | | 0.01205 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 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: 273138 ave 273138 max 273138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273138 Ave neighs/atom = 136.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.21561033677, Press = 1.58584214250392 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16026.98 -16026.98 -16104.079 -16104.079 298.38317 298.38317 36136.804 36136.804 257.04682 257.04682 30000 -16028.205 -16028.205 -16102.586 -16102.586 287.86081 287.86081 36186.867 36186.867 -2221.8464 -2221.8464 Loop time of 11.0538 on 1 procs for 1000 steps with 2000 atoms Performance: 7.816 ns/day, 3.071 hours/ns, 90.466 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 | 10.841 | 10.841 | 10.841 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 1.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.08837 | 0.08837 | 0.08837 | 0.0 | 0.80 Other | | 0.01282 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 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: 273020 ave 273020 max 273020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273020 Ave neighs/atom = 136.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.214663721517, Press = 1.79674511375446 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16028.205 -16028.205 -16102.586 -16102.586 287.86081 287.86081 36186.867 36186.867 -2221.8464 -2221.8464 31000 -16029.493 -16029.493 -16104.902 -16104.902 291.84073 291.84073 36173.106 36173.106 -1570.2122 -1570.2122 Loop time of 10.9641 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.206 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 | 10.673 | 10.673 | 10.673 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 1.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16752 | 0.16752 | 0.16752 | 0.0 | 1.53 Other | | 0.01199 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 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: 272826 ave 272826 max 272826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272826 Ave neighs/atom = 136.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.113997130588, Press = 1.55668226894116 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16029.493 -16029.493 -16104.902 -16104.902 291.84073 291.84073 36173.106 36173.106 -1570.2122 -1570.2122 32000 -16026.823 -16026.823 -16103.132 -16103.132 295.32329 295.32329 36194.391 36194.391 -2455.7626 -2455.7626 Loop time of 10.0153 on 1 procs for 1000 steps with 2000 atoms Performance: 8.627 ns/day, 2.782 hours/ns, 99.848 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 | 9.8239 | 9.8239 | 9.8239 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030997 | 0.030997 | 0.030997 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 1.48 Other | | 0.01183 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 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: 272866 ave 272866 max 272866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272866 Ave neighs/atom = 136.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.137237257923, Press = -0.451307500045766 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16026.823 -16026.823 -16103.132 -16103.132 295.32329 295.32329 36194.391 36194.391 -2455.7626 -2455.7626 33000 -16026.658 -16026.658 -16100.438 -16100.438 285.53883 285.53883 36211.603 36211.603 -3368.3498 -3368.3498 Loop time of 9.30232 on 1 procs for 1000 steps with 2000 atoms Performance: 9.288 ns/day, 2.584 hours/ns, 107.500 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0823 | 9.0823 | 9.0823 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050893 | 0.050893 | 0.050893 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15745 | 0.15745 | 0.15745 | 0.0 | 1.69 Other | | 0.01163 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 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: 272896 ave 272896 max 272896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272896 Ave neighs/atom = 136.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.113646018323, Press = 0.269104638287872 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16026.658 -16026.658 -16100.438 -16100.438 285.53883 285.53883 36211.603 36211.603 -3368.3498 -3368.3498 34000 -16028.407 -16028.407 -16102.492 -16102.492 286.71633 286.71633 36162.4 36162.4 -874.40792 -874.40792 Loop time of 9.47788 on 1 procs for 1000 steps with 2000 atoms Performance: 9.116 ns/day, 2.633 hours/ns, 105.509 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 | 9.2474 | 9.2474 | 9.2474 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030994 | 0.030994 | 0.030994 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1875 | 0.1875 | 0.1875 | 0.0 | 1.98 Other | | 0.012 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 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: 272956 ave 272956 max 272956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272956 Ave neighs/atom = 136.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.120247865343, Press = 1.06037171552541 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16028.407 -16028.407 -16102.492 -16102.492 286.71633 286.71633 36162.4 36162.4 -874.40792 -874.40792 35000 -16027.607 -16027.607 -16105.67 -16105.67 302.11138 302.11138 36149.928 36149.928 -278.75614 -278.75614 Loop time of 10.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 8.620 ns/day, 2.784 hours/ns, 99.773 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8117 | 9.8117 | 9.8117 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071278 | 0.071278 | 0.071278 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10805 | 0.10805 | 0.10805 | 0.0 | 1.08 Other | | 0.03173 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 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: 272954 ave 272954 max 272954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272954 Ave neighs/atom = 136.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062532875205, Press = 2.06167880945744 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16027.607 -16027.607 -16105.67 -16105.67 302.11138 302.11138 36149.928 36149.928 -278.75614 -278.75614 36000 -16027.315 -16027.315 -16103.201 -16103.201 293.68716 293.68716 36164.014 36164.014 -892.25381 -892.25381 Loop time of 9.45089 on 1 procs for 1000 steps with 2000 atoms Performance: 9.142 ns/day, 2.625 hours/ns, 105.810 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 | 9.2122 | 9.2122 | 9.2122 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041078 | 0.041078 | 0.041078 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18585 | 0.18585 | 0.18585 | 0.0 | 1.97 Other | | 0.01176 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 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: 272914 ave 272914 max 272914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272914 Ave neighs/atom = 136.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066695672552, Press = 2.17577536746597 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16027.315 -16027.315 -16103.201 -16103.201 293.68716 293.68716 36164.014 36164.014 -892.25381 -892.25381 37000 -16026.698 -16026.698 -16102.398 -16102.398 292.96656 292.96656 36190.598 36190.598 -2345.3227 -2345.3227 Loop time of 10.664 on 1 procs for 1000 steps with 2000 atoms Performance: 8.102 ns/day, 2.962 hours/ns, 93.773 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 | 10.404 | 10.404 | 10.404 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031431 | 0.031431 | 0.031431 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19869 | 0.19869 | 0.19869 | 0.0 | 1.86 Other | | 0.02936 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 272944 ave 272944 max 272944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272944 Ave neighs/atom = 136.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.054302236287, Press = 2.63392384814921 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16026.698 -16026.698 -16102.398 -16102.398 292.96656 292.96656 36190.598 36190.598 -2345.3227 -2345.3227 38000 -16027.695 -16027.695 -16104.124 -16104.124 295.7883 295.7883 36143.43 36143.43 2.6008646 2.6008646 Loop time of 9.72121 on 1 procs for 1000 steps with 2000 atoms Performance: 8.888 ns/day, 2.700 hours/ns, 102.868 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 | 9.4499 | 9.4499 | 9.4499 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031268 | 0.031268 | 0.031268 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20812 | 0.20812 | 0.20812 | 0.0 | 2.14 Other | | 0.03184 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 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: 272898 ave 272898 max 272898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272898 Ave neighs/atom = 136.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.112270480271, Press = 2.72710705923063 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16027.695 -16027.695 -16104.124 -16104.124 295.7883 295.7883 36143.43 36143.43 2.6008646 2.6008646 39000 -16026.569 -16026.569 -16103.813 -16103.813 298.94058 298.94058 36124.128 36124.128 1126.6419 1126.6419 Loop time of 10.7586 on 1 procs for 1000 steps with 2000 atoms Performance: 8.031 ns/day, 2.988 hours/ns, 92.949 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 | 10.527 | 10.527 | 10.527 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0715 | 0.0715 | 0.0715 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14831 | 0.14831 | 0.14831 | 0.0 | 1.38 Other | | 0.01215 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 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: 273056 ave 273056 max 273056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273056 Ave neighs/atom = 136.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119233718887, Press = 1.473548189158 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16026.569 -16026.569 -16103.813 -16103.813 298.94058 298.94058 36124.128 36124.128 1126.6419 1126.6419 40000 -16029.4 -16029.4 -16103.153 -16103.153 285.4297 285.4297 36116.645 36116.645 1486.62 1486.62 Loop time of 8.10216 on 1 procs for 1000 steps with 2000 atoms Performance: 10.664 ns/day, 2.251 hours/ns, 123.424 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 | 7.8706 | 7.8706 | 7.8706 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071443 | 0.071443 | 0.071443 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12827 | 0.12827 | 0.12827 | 0.0 | 1.58 Other | | 0.03184 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 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: 273018 ave 273018 max 273018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273018 Ave neighs/atom = 136.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.130276435285, Press = 0.583383636045482 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16029.4 -16029.4 -16103.153 -16103.153 285.4297 285.4297 36116.645 36116.645 1486.62 1486.62 41000 -16025.782 -16025.782 -16103.362 -16103.362 300.2414 300.2414 36110.618 36110.618 2035.2178 2035.2178 Loop time of 9.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 9.504 ns/day, 2.525 hours/ns, 109.998 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 | 8.8395 | 8.8395 | 8.8395 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051338 | 0.051338 | 0.051338 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16824 | 0.16824 | 0.16824 | 0.0 | 1.85 Other | | 0.03202 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 m00 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 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: 273420 ave 273420 max 273420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273420 Ave neighs/atom = 136.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792081105594, Press = 0.181054338958028 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16010.267 -16010.267 -16094.835 -16094.835 327.28981 327.28981 36164.534 36164.534 -379.77269 -379.77269 42000 -16003.368 -16003.368 -16092.507 -16092.507 344.97647 344.97647 36148.303 36148.303 1134.4355 1134.4355 Loop time of 8.3345 on 1 procs for 1000 steps with 2000 atoms Performance: 10.367 ns/day, 2.315 hours/ns, 119.983 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0836 | 8.0836 | 8.0836 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070953 | 0.070953 | 0.070953 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16815 | 0.16815 | 0.16815 | 0.0 | 2.02 Other | | 0.01181 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 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: 273236 ave 273236 max 273236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273236 Ave neighs/atom = 136.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844290913959, Press = 2.56794961505584 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16003.368 -16003.368 -16092.507 -16092.507 344.97647 344.97647 36148.303 36148.303 1134.4355 1134.4355 43000 -16007.029 -16007.029 -16093.156 -16093.156 333.31889 333.31889 36183.738 36183.738 -893.61033 -893.61033 Loop time of 8.51569 on 1 procs for 1000 steps with 2000 atoms Performance: 10.146 ns/day, 2.365 hours/ns, 117.430 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 | 8.3649 | 8.3649 | 8.3649 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031443 | 0.031443 | 0.031443 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10762 | 0.10762 | 0.10762 | 0.0 | 1.26 Other | | 0.01171 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 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: 273334 ave 273334 max 273334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273334 Ave neighs/atom = 136.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89387522806, Press = -0.711634522772861 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16007.029 -16007.029 -16093.156 -16093.156 333.31889 333.31889 36183.738 36183.738 -893.61033 -893.61033 44000 -16003.793 -16003.793 -16090.137 -16090.137 334.15875 334.15875 36170.425 36170.425 -94.948746 -94.948746 Loop time of 7.99638 on 1 procs for 1000 steps with 2000 atoms Performance: 10.805 ns/day, 2.221 hours/ns, 125.057 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7869 | 7.7869 | 7.7869 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03037 | 0.03037 | 0.03037 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 1.85 Other | | 0.03146 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 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: 273408 ave 273408 max 273408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273408 Ave neighs/atom = 136.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97012925161, Press = 4.12860187748095 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16003.793 -16003.793 -16090.137 -16090.137 334.15875 334.15875 36170.425 36170.425 -94.948746 -94.948746 45000 -16007.406 -16007.406 -16092.228 -16092.228 328.26623 328.26623 36121.335 36121.335 2160.215 2160.215 Loop time of 7.43795 on 1 procs for 1000 steps with 2000 atoms Performance: 11.616 ns/day, 2.066 hours/ns, 134.446 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2676 | 7.2676 | 7.2676 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05003 | 0.05003 | 0.05003 | 0.0 | 0.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10895 | 0.10895 | 0.10895 | 0.0 | 1.46 Other | | 0.01136 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 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: 273318 ave 273318 max 273318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273318 Ave neighs/atom = 136.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957932812545, Press = 0.540141055765229 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16007.406 -16007.406 -16092.228 -16092.228 328.26623 328.26623 36121.335 36121.335 2160.215 2160.215 46000 -16004.871 -16004.871 -16092.244 -16092.244 338.14373 338.14373 36184.344 36184.344 -951.74993 -951.74993 Loop time of 7.39117 on 1 procs for 1000 steps with 2000 atoms Performance: 11.690 ns/day, 2.053 hours/ns, 135.297 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1313 | 7.1313 | 7.1313 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089953 | 0.089953 | 0.089953 | 0.0 | 1.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15851 | 0.15851 | 0.15851 | 0.0 | 2.14 Other | | 0.01142 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 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: 273528 ave 273528 max 273528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273528 Ave neighs/atom = 136.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917071770089, Press = 1.38421277611506 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16004.871 -16004.871 -16092.244 -16092.244 338.14373 338.14373 36184.344 36184.344 -951.74993 -951.74993 47000 -16003.67 -16003.67 -16089.896 -16089.896 333.70437 333.70437 36145.792 36145.792 1098.3146 1098.3146 Loop time of 6.85457 on 1 procs for 1000 steps with 2000 atoms Performance: 12.605 ns/day, 1.904 hours/ns, 145.888 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 | 6.7046 | 6.7046 | 6.7046 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050068 | 0.050068 | 0.050068 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08846 | 0.08846 | 0.08846 | 0.0 | 1.29 Other | | 0.01146 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 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: 273214 ave 273214 max 273214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273214 Ave neighs/atom = 136.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923700203465, Press = 1.25949138397016 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16003.67 -16003.67 -16089.896 -16089.896 333.70437 333.70437 36145.792 36145.792 1098.3146 1098.3146 48000 -16009.804 -16009.804 -16094.792 -16094.792 328.91388 328.91388 36158.969 36158.969 120.85174 120.85174 Loop time of 7.55185 on 1 procs for 1000 steps with 2000 atoms Performance: 11.441 ns/day, 2.098 hours/ns, 132.418 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 | 7.381 | 7.381 | 7.381 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030125 | 0.030125 | 0.030125 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12932 | 0.12932 | 0.12932 | 0.0 | 1.71 Other | | 0.01138 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 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: 273516 ave 273516 max 273516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273516 Ave neighs/atom = 136.758 Neighbor list builds = 0 Dangerous builds = 0 36163.3970823054 LAMMPS calculation completed