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 = 5.2623 5.2623 5.2623 Created orthogonal box = (0 0 0) to (52.623 52.623 52.623) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000499964 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 145722.516377902 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 171.98225 171.98225 -0.2267577 -0.2267577 333.15 333.15 145722.52 145722.52 1262.2585 1262.2585 1000 181.27191 181.27191 8.4457961 8.4457961 334.34384 334.34384 187778.03 187778.03 1096.9676 1096.9676 Loop time of 26.8299 on 1 procs for 1000 steps with 4000 atoms Performance: 3.220 ns/day, 7.453 hours/ns, 37.272 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.993 | 25.993 | 25.993 | 0.0 | 96.88 Neigh | 0.37948 | 0.37948 | 0.37948 | 0.0 | 1.41 Comm | 0.12463 | 0.12463 | 0.12463 | 0.0 | 0.46 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.294 | 0.294 | 0.294 | 0.0 | 1.10 Other | | 0.03844 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5992 ave 5992 max 5992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373260 ave 373260 max 373260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373260 Ave neighs/atom = 93.315 Neighbor list builds = 14 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) = 5.379 | 5.379 | 5.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 181.27191 181.27191 8.4457961 8.4457961 334.34384 334.34384 187778.03 187778.03 1096.9676 1096.9676 2000 178.94897 178.94897 6.4007118 6.4007118 333.80631 333.80631 234499.17 234499.17 856.5544 856.5544 Loop time of 22.1525 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.153 hours/ns, 45.142 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.241 | 21.241 | 21.241 | 0.0 | 95.88 Neigh | 0.46834 | 0.46834 | 0.46834 | 0.0 | 2.11 Comm | 0.1014 | 0.1014 | 0.1014 | 0.0 | 0.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32385 | 0.32385 | 0.32385 | 0.0 | 1.46 Other | | 0.0181 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 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: 298824 ave 298824 max 298824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298824 Ave neighs/atom = 74.706 Neighbor list builds = 15 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) = 5.382 | 5.382 | 5.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 178.94897 178.94897 6.4007118 6.4007118 333.80631 333.80631 234499.17 234499.17 856.5544 856.5544 3000 177.10566 177.10566 4.9336099 4.9336099 333.07851 333.07851 288958.84 288958.84 681.37333 681.37333 Loop time of 17.1224 on 1 procs for 1000 steps with 4000 atoms Performance: 5.046 ns/day, 4.756 hours/ns, 58.403 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.372 | 16.372 | 16.372 | 0.0 | 95.62 Neigh | 0.339 | 0.339 | 0.339 | 0.0 | 1.98 Comm | 0.075068 | 0.075068 | 0.075068 | 0.0 | 0.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29189 | 0.29189 | 0.29189 | 0.0 | 1.70 Other | | 0.04397 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4903 ave 4903 max 4903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241790 ave 241790 max 241790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241790 Ave neighs/atom = 60.4475 Neighbor list builds = 15 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) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 177.10566 177.10566 4.9336099 4.9336099 333.07851 333.07851 288958.84 288958.84 681.37333 681.37333 4000 175.17624 175.17624 4.2567146 4.2567146 330.65542 330.65542 352959.17 352959.17 548.08261 548.08261 Loop time of 13.4934 on 1 procs for 1000 steps with 4000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.110 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.68 | 12.68 | 12.68 | 0.0 | 93.97 Neigh | 0.30452 | 0.30452 | 0.30452 | 0.0 | 2.26 Comm | 0.075268 | 0.075268 | 0.075268 | 0.0 | 0.56 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.41612 | 0.41612 | 0.41612 | 0.0 | 3.08 Other | | 0.01733 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4571 ave 4571 max 4571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200470 ave 200470 max 200470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200470 Ave neighs/atom = 50.1175 Neighbor list builds = 15 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) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 175.17624 175.17624 4.2567146 4.2567146 330.65542 330.65542 352959.17 352959.17 548.08261 548.08261 5000 175.79965 175.79965 3.5186164 3.5186164 333.28934 333.28934 428735.15 428735.15 450.29609 450.29609 Loop time of 12.1338 on 1 procs for 1000 steps with 4000 atoms Performance: 7.121 ns/day, 3.371 hours/ns, 82.414 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.378 | 11.378 | 11.378 | 0.0 | 93.77 Neigh | 0.25619 | 0.25619 | 0.25619 | 0.0 | 2.11 Comm | 0.1123 | 0.1123 | 0.1123 | 0.0 | 0.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36991 | 0.36991 | 0.36991 | 0.0 | 3.05 Other | | 0.01697 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4167 ave 4167 max 4167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164458 ave 164458 max 164458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164458 Ave neighs/atom = 41.1145 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 333.64759807969, Press = 455.062217681776 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 175.79965 175.79965 3.5186164 3.5186164 333.28934 333.28934 428735.15 428735.15 450.29609 450.29609 6000 175.52396 175.52396 2.8909325 2.8909325 333.9703 333.9703 518838.23 518838.23 369.48393 369.48393 Loop time of 10.0241 on 1 procs for 1000 steps with 4000 atoms Performance: 8.619 ns/day, 2.784 hours/ns, 99.760 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 | 9.2822 | 9.2822 | 9.2822 | 0.0 | 92.60 Neigh | 0.23298 | 0.23298 | 0.23298 | 0.0 | 2.32 Comm | 0.053086 | 0.053086 | 0.053086 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43877 | 0.43877 | 0.43877 | 0.0 | 4.38 Other | | 0.01703 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135708 ave 135708 max 135708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135708 Ave neighs/atom = 33.927 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 333.297482562674, Press = 412.490196863673 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 175.52396 175.52396 2.8909325 2.8909325 333.9703 333.9703 518838.23 518838.23 369.48393 369.48393 7000 174.28926 174.28926 2.4334501 2.4334501 332.46673 332.46673 625580.68 625580.68 303.20591 303.20591 Loop time of 7.3316 on 1 procs for 1000 steps with 4000 atoms Performance: 11.785 ns/day, 2.037 hours/ns, 136.396 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7445 | 6.7445 | 6.7445 | 0.0 | 91.99 Neigh | 0.20376 | 0.20376 | 0.20376 | 0.0 | 2.78 Comm | 0.028965 | 0.028965 | 0.028965 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33759 | 0.33759 | 0.33759 | 0.0 | 4.60 Other | | 0.01679 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3665 ave 3665 max 3665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113424 ave 113424 max 113424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113424 Ave neighs/atom = 28.356 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 333.34474081327, Press = 375.620426209048 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 174.28926 174.28926 2.4334501 2.4334501 332.46673 332.46673 625580.68 625580.68 303.20591 303.20591 8000 174.40584 174.40584 2.2022979 2.2022979 333.13944 333.13944 751862.31 751862.31 251.73837 251.73837 Loop time of 5.48998 on 1 procs for 1000 steps with 4000 atoms Performance: 15.738 ns/day, 1.525 hours/ns, 182.150 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0136 | 5.0136 | 5.0136 | 0.0 | 91.32 Neigh | 0.15909 | 0.15909 | 0.15909 | 0.0 | 2.90 Comm | 0.04649 | 0.04649 | 0.04649 | 0.0 | 0.85 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21432 | 0.21432 | 0.21432 | 0.0 | 3.90 Other | | 0.05643 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93522 ave 93522 max 93522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93522 Ave neighs/atom = 23.3805 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 333.145021369193, Press = 343.447760360479 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 174.40584 174.40584 2.2022979 2.2022979 333.13944 333.13944 751862.31 751862.31 251.73837 251.73837 9000 174.01419 174.01419 1.8839381 1.8839381 332.99764 332.99764 901730.47 901730.47 209.05464 209.05464 Loop time of 4.22622 on 1 procs for 1000 steps with 4000 atoms Performance: 20.444 ns/day, 1.174 hours/ns, 236.618 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8367 | 3.8367 | 3.8367 | 0.0 | 90.78 Neigh | 0.15235 | 0.15235 | 0.15235 | 0.0 | 3.60 Comm | 0.024634 | 0.024634 | 0.024634 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17648 | 0.17648 | 0.17648 | 0.0 | 4.18 Other | | 0.03601 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3037 ave 3037 max 3037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77582 ave 77582 max 77582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77582 Ave neighs/atom = 19.3955 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 333.149189101215, Press = 315.601324297084 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.42 | 5.42 | 5.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 174.01419 174.01419 1.8839381 1.8839381 332.99764 332.99764 901730.47 901730.47 209.05464 209.05464 10000 174.94151 174.94151 1.2950181 1.2950181 335.93092 335.93092 1079402.6 1079402.6 174.98242 174.98242 Loop time of 4.71431 on 1 procs for 1000 steps with 4000 atoms Performance: 18.327 ns/day, 1.310 hours/ns, 212.120 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1499 | 4.1499 | 4.1499 | 0.0 | 88.03 Neigh | 0.12409 | 0.12409 | 0.12409 | 0.0 | 2.63 Comm | 0.059273 | 0.059273 | 0.059273 | 0.0 | 1.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34483 | 0.34483 | 0.34483 | 0.0 | 7.31 Other | | 0.03615 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2829 ave 2829 max 2829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65108 ave 65108 max 65108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65108 Ave neighs/atom = 16.277 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 333.255403928968, Press = 291.134515302358 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 174.94151 174.94151 1.2950181 1.2950181 335.93092 335.93092 1079402.6 1079402.6 174.98242 174.98242 11000 174.4552 174.4552 1.3779462 1.3779462 334.82968 334.82968 1289515.3 1289515.3 146.00374 146.00374 Loop time of 4.52941 on 1 procs for 1000 steps with 4000 atoms Performance: 19.075 ns/day, 1.258 hours/ns, 220.779 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9723 | 3.9723 | 3.9723 | 0.0 | 87.70 Neigh | 0.12138 | 0.12138 | 0.12138 | 0.0 | 2.68 Comm | 0.022285 | 0.022285 | 0.022285 | 0.0 | 0.49 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37756 | 0.37756 | 0.37756 | 0.0 | 8.34 Other | | 0.03589 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54166 ave 54166 max 54166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54166 Ave neighs/atom = 13.5415 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 333.185141908569, Press = 269.430858969357 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 174.4552 174.4552 1.3779462 1.3779462 334.82968 334.82968 1289515.3 1289515.3 146.00374 146.00374 12000 173.89643 173.89643 0.88801915 0.88801915 334.69649 334.69649 1538093.2 1538093.2 121.66222 121.66222 Loop time of 4.12264 on 1 procs for 1000 steps with 4000 atoms Performance: 20.957 ns/day, 1.145 hours/ns, 242.563 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3913 | 3.3913 | 3.3913 | 0.0 | 82.26 Neigh | 0.2398 | 0.2398 | 0.2398 | 0.0 | 5.82 Comm | 0.041027 | 0.041027 | 0.041027 | 0.0 | 1.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43489 | 0.43489 | 0.43489 | 0.0 | 10.55 Other | | 0.01557 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2448 ave 2448 max 2448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45206 ave 45206 max 45206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45206 Ave neighs/atom = 11.3015 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 333.191306459627, Press = 250.164951835756 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.444 | 5.444 | 5.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 173.89643 173.89643 0.88801915 0.88801915 334.69649 334.69649 1538093.2 1538093.2 121.66222 121.66222 13000 174.49138 174.49138 0.78556977 0.78556977 336.04567 336.04567 1831847.3 1831847.3 102.45812 102.45812 Loop time of 3.50538 on 1 procs for 1000 steps with 4000 atoms Performance: 24.648 ns/day, 0.974 hours/ns, 285.276 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9494 | 2.9494 | 2.9494 | 0.0 | 84.14 Neigh | 0.14683 | 0.14683 | 0.14683 | 0.0 | 4.19 Comm | 0.02983 | 0.02983 | 0.02983 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36411 | 0.36411 | 0.36411 | 0.0 | 10.39 Other | | 0.01517 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2314 ave 2314 max 2314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38426 ave 38426 max 38426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38426 Ave neighs/atom = 9.6065 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 333.18750503394, Press = 232.977508948797 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 174.49138 174.49138 0.78556977 0.78556977 336.04567 336.04567 1831847.3 1831847.3 102.45812 102.45812 14000 173.99517 173.99517 0.67801575 0.67801575 335.29378 335.29378 2179630.9 2179630.9 85.707554 85.707554 Loop time of 2.86342 on 1 procs for 1000 steps with 4000 atoms Performance: 30.174 ns/day, 0.795 hours/ns, 349.232 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 | 2.2287 | 2.2287 | 2.2287 | 0.0 | 77.83 Neigh | 0.13859 | 0.13859 | 0.13859 | 0.0 | 4.84 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 1.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43252 | 0.43252 | 0.43252 | 0.0 | 15.10 Other | | 0.02508 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2123 ave 2123 max 2123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32878 ave 32878 max 32878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32878 Ave neighs/atom = 8.2195 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 333.258109106177, Press = 217.628740814272 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 130.18196 130.18196 0.52784434 0.52784434 250.82468 250.82468 2191328.8 2191328.8 63.855122 63.855122 15000 131.22542 131.22542 0.52250149 0.52250149 252.85366 252.85366 2603491.8 2603491.8 54.149037 54.149037 Loop time of 3.36655 on 1 procs for 1000 steps with 4000 atoms Performance: 25.664 ns/day, 0.935 hours/ns, 297.040 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7852 | 2.7852 | 2.7852 | 0.0 | 82.73 Neigh | 0.11162 | 0.11162 | 0.11162 | 0.0 | 3.32 Comm | 0.038161 | 0.038161 | 0.038161 | 0.0 | 1.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41636 | 0.41636 | 0.41636 | 0.0 | 12.37 Other | | 0.01521 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2053 ave 2053 max 2053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26994 ave 26994 max 26994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26994 Ave neighs/atom = 6.7485 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.49265172191, Press = 154.211099273509 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.497 | 5.497 | 5.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 131.22542 131.22542 0.52250149 0.52250149 252.85366 252.85366 2603491.8 2603491.8 54.149037 54.149037 16000 132.10551 132.10551 0.37423201 0.37423201 254.8431 254.8431 3090296.1 3090296.1 45.872177 45.872177 Loop time of 2.52848 on 1 procs for 1000 steps with 4000 atoms Performance: 34.171 ns/day, 0.702 hours/ns, 395.494 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.952 | 1.952 | 1.952 | 0.0 | 77.20 Neigh | 0.11861 | 0.11861 | 0.11861 | 0.0 | 4.69 Comm | 0.017272 | 0.017272 | 0.017272 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42574 | 0.42574 | 0.42574 | 0.0 | 16.84 Other | | 0.01479 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1953 ave 1953 max 1953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22724 ave 22724 max 22724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22724 Ave neighs/atom = 5.681 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.55760886915, Press = 144.80185207099 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.51 | 5.51 | 5.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 132.10551 132.10551 0.37423201 0.37423201 254.8431 254.8431 3090296.1 3090296.1 45.872177 45.872177 17000 131.82399 131.82399 0.32481047 0.32481047 254.39409 254.39409 3664077.2 3664077.2 38.581731 38.581731 Loop time of 2.24935 on 1 procs for 1000 steps with 4000 atoms Performance: 38.411 ns/day, 0.625 hours/ns, 444.573 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8764 | 1.8764 | 1.8764 | 0.0 | 83.42 Neigh | 0.064268 | 0.064268 | 0.064268 | 0.0 | 2.86 Comm | 0.03691 | 0.03691 | 0.03691 | 0.0 | 1.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2568 | 0.2568 | 0.2568 | 0.0 | 11.42 Other | | 0.01489 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1834 ave 1834 max 1834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19264 ave 19264 max 19264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19264 Ave neighs/atom = 4.816 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.582074087145, Press = 136.291157121108 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 131.82399 131.82399 0.32481047 0.32481047 254.39409 254.39409 3664077.2 3664077.2 38.581731 38.581731 18000 131.60628 131.60628 0.24086679 0.24086679 254.13531 254.13531 4341259 4341259 32.477382 32.477382 Loop time of 2.00938 on 1 procs for 1000 steps with 4000 atoms Performance: 42.998 ns/day, 0.558 hours/ns, 497.666 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 74.31 Neigh | 0.10221 | 0.10221 | 0.10221 | 0.0 | 5.09 Comm | 0.055613 | 0.055613 | 0.055613 | 0.0 | 2.77 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32377 | 0.32377 | 0.32377 | 0.0 | 16.11 Other | | 0.03449 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1720 ave 1720 max 1720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16290 ave 16290 max 16290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16290 Ave neighs/atom = 4.0725 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.627758420396, Press = 128.582504498552 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 131.60628 131.60628 0.24086679 0.24086679 254.13531 254.13531 4341259 4341259 32.477382 32.477382 19000 130.00236 130.00236 0.25333019 0.25333019 251.0083 251.0083 5139719.1 5139719.1 27.098093 27.098093 Loop time of 2.30792 on 1 procs for 1000 steps with 4000 atoms Performance: 37.436 ns/day, 0.641 hours/ns, 433.290 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6553 | 1.6553 | 1.6553 | 0.0 | 71.72 Neigh | 0.12164 | 0.12164 | 0.12164 | 0.0 | 5.27 Comm | 0.075389 | 0.075389 | 0.075389 | 0.0 | 3.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44079 | 0.44079 | 0.44079 | 0.0 | 19.10 Other | | 0.01479 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13636 ave 13636 max 13636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13636 Ave neighs/atom = 3.409 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.68009845352, Press = 121.575795806609 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.604 | 5.604 | 5.604 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 130.00236 130.00236 0.25333019 0.25333019 251.0083 251.0083 5139719.1 5139719.1 27.098093 27.098093 20000 132.30245 132.30245 0.21141131 0.21141131 255.53907 255.53907 6077003.7 6077003.7 23.311674 23.311674 Loop time of 1.81365 on 1 procs for 1000 steps with 4000 atoms Performance: 47.639 ns/day, 0.504 hours/ns, 551.374 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2787 | 1.2787 | 1.2787 | 0.0 | 70.50 Neigh | 0.05951 | 0.05951 | 0.05951 | 0.0 | 3.28 Comm | 0.014435 | 0.014435 | 0.014435 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40677 | 0.40677 | 0.40677 | 0.0 | 22.43 Other | | 0.05423 | | | 2.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1497 ave 1497 max 1497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11450 ave 11450 max 11450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11450 Ave neighs/atom = 2.8625 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.669618157, Press = 115.18428939624 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.623 | 5.623 | 5.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 132.30245 132.30245 0.21141131 0.21141131 255.53907 255.53907 6077003.7 6077003.7 23.311674 23.311674 21000 130.0932 130.0932 0.15654933 0.15654933 251.37126 251.37126 7183919.4 7183919.4 19.384147 19.384147 Loop time of 1.57313 on 1 procs for 1000 steps with 4000 atoms Performance: 54.922 ns/day, 0.437 hours/ns, 635.676 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0094 | 1.0094 | 1.0094 | 0.0 | 64.16 Neigh | 0.13953 | 0.13953 | 0.13953 | 0.0 | 8.87 Comm | 0.033915 | 0.033915 | 0.033915 | 0.0 | 2.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37603 | 0.37603 | 0.37603 | 0.0 | 23.90 Other | | 0.01425 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1399 ave 1399 max 1399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9802 ave 9802 max 9802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9802 Ave neighs/atom = 2.4505 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.697271529394, Press = 109.350210013455 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.685 | 5.685 | 5.685 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 130.0932 130.0932 0.15654933 0.15654933 251.37126 251.37126 7183919.4 7183919.4 19.384147 19.384147 22000 130.22392 130.22392 0.14579372 0.14579372 251.64496 251.64496 8483878.8 8483878.8 16.424644 16.424644 Loop time of 1.92751 on 1 procs for 1000 steps with 4000 atoms Performance: 44.825 ns/day, 0.535 hours/ns, 518.804 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 59.31 Neigh | 0.1896 | 0.1896 | 0.1896 | 0.0 | 9.84 Comm | 0.053211 | 0.053211 | 0.053211 | 0.0 | 2.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47729 | 0.47729 | 0.47729 | 0.0 | 24.76 Other | | 0.06417 | | | 3.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8480 Ave neighs/atom = 2.12 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.70016126694, Press = 104.004641141954 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.731 | 5.731 | 5.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 130.22392 130.22392 0.14579372 0.14579372 251.64496 251.64496 8483878.8 8483878.8 16.424644 16.424644 23000 130.68113 130.68113 0.13834148 0.13834148 252.54387 252.54387 10014939 10014939 13.959965 13.959965 Loop time of 1.3235 on 1 procs for 1000 steps with 4000 atoms Performance: 65.281 ns/day, 0.368 hours/ns, 755.570 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81374 | 0.81374 | 0.81374 | 0.0 | 61.48 Neigh | 0.097124 | 0.097124 | 0.097124 | 0.0 | 7.34 Comm | 0.012274 | 0.012274 | 0.012274 | 0.0 | 0.93 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32651 | 0.32651 | 0.32651 | 0.0 | 24.67 Other | | 0.07382 | | | 5.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7110 Ave neighs/atom = 1.7775 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.726181410932, Press = 99.0992499924858 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.782 | 5.782 | 5.782 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 130.68113 130.68113 0.13834148 0.13834148 252.54387 252.54387 10014939 10014939 13.959965 13.959965 24000 131.5985 131.5985 0.11059819 0.11059819 254.37227 254.37227 11816148 11816148 11.912261 11.912261 Loop time of 1.00367 on 1 procs for 1000 steps with 4000 atoms Performance: 86.084 ns/day, 0.279 hours/ns, 996.341 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74878 | 0.74878 | 0.74878 | 0.0 | 74.60 Neigh | 0.056895 | 0.056895 | 0.056895 | 0.0 | 5.67 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 1.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17302 | 0.17302 | 0.17302 | 0.0 | 17.24 Other | | 0.01326 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1191 ave 1191 max 1191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5914 Ave neighs/atom = 1.4785 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.757511158223, Press = 94.5860771351134 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 131.5985 131.5985 0.11059819 0.11059819 254.37227 254.37227 11816148 11816148 11.912261 11.912261 25000 131.73612 131.73612 0.059690117 0.059690117 254.73698 254.73698 13933107 13933107 10.107022 10.107022 Loop time of 0.997897 on 1 procs for 1000 steps with 4000 atoms Performance: 86.582 ns/day, 0.277 hours/ns, 1002.108 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63846 | 0.63846 | 0.63846 | 0.0 | 63.98 Neigh | 0.059708 | 0.059708 | 0.059708 | 0.0 | 5.98 Comm | 0.011707 | 0.011707 | 0.011707 | 0.0 | 1.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27462 | 0.27462 | 0.27462 | 0.0 | 27.52 Other | | 0.01336 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1146 ave 1146 max 1146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4974 ave 4974 max 4974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4974 Ave neighs/atom = 1.2435 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.782022404117, Press = 90.4237822890383 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.928 | 5.928 | 5.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 131.73612 131.73612 0.059690117 0.059690117 254.73698 254.73698 13933107 13933107 10.107022 10.107022 26000 131.4865 131.4865 0.09321117 0.09321117 254.18922 254.18922 16424826 16424826 8.559778 8.559778 Loop time of 0.891418 on 1 procs for 1000 steps with 4000 atoms Performance: 96.924 ns/day, 0.248 hours/ns, 1121.808 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53918 | 0.53918 | 0.53918 | 0.0 | 60.49 Neigh | 0.037576 | 0.037576 | 0.037576 | 0.0 | 4.22 Comm | 0.031222 | 0.031222 | 0.031222 | 0.0 | 3.50 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.25046 | 0.25046 | 0.25046 | 0.0 | 28.10 Other | | 0.03295 | | | 3.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1096 ave 1096 max 1096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4344 Ave neighs/atom = 1.086 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.836350293864, Press = 86.5785149893867 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.03 | 6.03 | 6.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 131.4865 131.4865 0.09321117 0.09321117 254.18922 254.18922 16424826 16310848 16310848 11.274925 11.274925 27000 173.57557 173.57557 0.12885347 0.12885347 335.54443 335.54443 19216911 19216911 9.6566558 9.6566558 Loop time of 1.04613 on 1 procs for 1000 steps with 4000 atoms Performance: 82.590 ns/day, 0.291 hours/ns, 955.908 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60405 | 0.60405 | 0.60405 | 0.0 | 57.74 Neigh | 0.080994 | 0.080994 | 0.080994 | 0.0 | 7.74 Comm | 0.03312 | 0.03312 | 0.03312 | 0.0 | 3.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27475 | 0.27475 | 0.27475 | 0.0 | 26.26 Other | | 0.05318 | | | 5.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 954 ave 954 max 954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3794 Ave neighs/atom = 0.9485 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 332.857775619715, Press = 109.694371259056 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 173.57557 173.57557 0.12885347 0.12885347 335.54443 335.54443 19216911 19216911 9.6566558 9.6566558 28000 170.64105 170.64105 0.067382558 0.067382558 329.98633 329.98633 22617598 22617598 8.0631175 8.0631175 Loop time of 1.41805 on 1 procs for 1000 steps with 4000 atoms Performance: 60.929 ns/day, 0.394 hours/ns, 705.194 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83366 | 0.83366 | 0.83366 | 0.0 | 58.79 Neigh | 0.14424 | 0.14424 | 0.14424 | 0.0 | 10.17 Comm | 0.010356 | 0.010356 | 0.010356 | 0.0 | 0.73 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36743 | 0.36743 | 0.36743 | 0.0 | 25.91 Other | | 0.06232 | | | 4.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 895 ave 895 max 895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3136 Ave neighs/atom = 0.784 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 332.803202395755, Press = 105.326551482799 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.269 | 6.269 | 6.269 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 170.64105 170.64105 0.067382558 0.067382558 329.98633 329.98633 22617598 22617598 8.0631175 8.0631175 29000 167.08707 167.08707 0.020897847 0.020897847 323.20084 323.20084 26607509 26607509 6.7094026 6.7094026 Loop time of 1.27114 on 1 procs for 1000 steps with 4000 atoms Performance: 67.970 ns/day, 0.353 hours/ns, 786.695 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63724 | 0.63724 | 0.63724 | 0.0 | 50.13 Neigh | 0.13712 | 0.13712 | 0.13712 | 0.0 | 10.79 Comm | 0.010244 | 0.010244 | 0.010244 | 0.0 | 0.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4736 | 0.4736 | 0.4736 | 0.0 | 37.26 Other | | 0.0129 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2652 ave 2652 max 2652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2652 Ave neighs/atom = 0.663 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 332.756823786025, Press = 101.266356525742 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.36 | 6.36 | 6.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 167.08707 167.08707 0.020897847 0.020897847 323.20084 323.20084 26607509 26607509 6.7094026 6.7094026 30000 172.81855 172.81855 0.026257524 0.026257524 334.27841 334.27841 31289312 31289312 5.9011512 5.9011512 Loop time of 0.57923 on 1 procs for 1000 steps with 4000 atoms Performance: 149.164 ns/day, 0.161 hours/ns, 1726.430 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35371 | 0.35371 | 0.35371 | 0.0 | 61.07 Neigh | 0.049057 | 0.049057 | 0.049057 | 0.0 | 8.47 Comm | 0.0095727 | 0.0095727 | 0.0095727 | 0.0 | 1.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.15437 | 0.15437 | 0.15437 | 0.0 | 26.65 Other | | 0.01248 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 780 ave 780 max 780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2324 ave 2324 max 2324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2324 Ave neighs/atom = 0.581 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 332.751496423808, Press = 97.4857360692868 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.56 | 6.56 | 6.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 172.81855 172.81855 0.026257524 0.026257524 334.27841 334.27841 31289312 31289312 5.9011512 5.9011512 31000 173.22546 173.22546 0.059454553 0.059454553 335.00138 335.00138 36771896 36771896 5.0337628 5.0337628 Loop time of 0.730338 on 1 procs for 1000 steps with 4000 atoms Performance: 118.301 ns/day, 0.203 hours/ns, 1369.229 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36178 | 0.36178 | 0.36178 | 0.0 | 49.54 Neigh | 0.071219 | 0.071219 | 0.071219 | 0.0 | 9.75 Comm | 0.010205 | 0.010205 | 0.010205 | 0.0 | 1.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27469 | 0.27469 | 0.27469 | 0.0 | 37.61 Other | | 0.01241 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1930 ave 1930 max 1930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1930 Ave neighs/atom = 0.4825 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 332.692565871693, Press = 93.9574943806967 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/ma25 | 6.725 | 6.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 131.32632 131.32632 0.06294256 0.06294256 253.93791 253.93791 37032015 37032015 3.7896361 3.7896361 32000 131.14564 131.14564 0.022275401 0.022275401 253.66704 253.66704 43523310 43523310 3.2194785 3.2194785 Loop time of 1.09783 on 1 procs for 1000 steps with 4000 atoms Performance: 78.701 ns/day, 0.305 hours/ns, 910.886 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59893 | 0.59893 | 0.59893 | 0.0 | 54.56 Neigh | 0.071825 | 0.071825 | 0.071825 | 0.0 | 6.54 Comm | 0.029535 | 0.029535 | 0.029535 | 0.0 | 2.69 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38489 | 0.38489 | 0.38489 | 0.0 | 35.06 Other | | 0.01262 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 769 ave 769 max 769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1592 ave 1592 max 1592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1592 Ave neighs/atom = 0.398 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 252.811408981177, Press = 68.6109057725413 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.969 | 6.969 | 6.969 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 131.14564 131.14564 0.022275401 0.022275401 253.66704 253.66704 43523310 43523310 3.2194785 3.2194785 33000 132.59167 132.59167 0.024117353 0.024117353 256.46092 256.46092 51139435 51139435 2.769926 2.769926 Loop time of 1.13883 on 1 procs for 1000 steps with 4000 atoms Performance: 75.867 ns/day, 0.316 hours/ns, 878.091 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62911 | 0.62911 | 0.62911 | 0.0 | 55.24 Neigh | 0.11667 | 0.11667 | 0.11667 | 0.0 | 10.24 Comm | 0.029303 | 0.029303 | 0.029303 | 0.0 | 2.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31161 | 0.31161 | 0.31161 | 0.0 | 27.36 Other | | 0.05211 | | | 4.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1304 Ave neighs/atom = 0.326 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 252.836399995569, Press = 66.274912071208 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.241 | 7.241 | 7.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 132.59167 132.59167 0.024117353 0.024117353 256.46092 256.46092 51139435 51139435 2.769926 2.769926 34000 127.271 127.271 0.028828378 0.028828378 246.15862 246.15862 60051731 60051731 2.2646468 2.2646468 Loop time of 0.905675 on 1 procs for 1000 steps with 4000 atoms Performance: 95.398 ns/day, 0.252 hours/ns, 1104.149 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42683 | 0.42683 | 0.42683 | 0.0 | 47.13 Neigh | 0.12217 | 0.12217 | 0.12217 | 0.0 | 13.49 Comm | 0.0094271 | 0.0094271 | 0.0094271 | 0.0 | 1.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33509 | 0.33509 | 0.33509 | 0.0 | 37.00 Other | | 0.01212 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1180 Ave neighs/atom = 0.295 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.828552507278, Press = 64.0839984969493 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.541 | 7.541 | 7.541 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 127.271 127.271 0.028828378 0.028828378 246.15862 246.15862 60051731 60051731 2.2646468 2.2646468 35000 130.51356 130.51356 0.016213167 0.016213167 252.45597 252.45597 70475192 70475192 1.9784308 1.9784308 Loop time of 0.855566 on 1 procs for 1000 steps with 4000 atoms Performance: 100.986 ns/day, 0.238 hours/ns, 1168.817 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3572 | 0.3572 | 0.3572 | 0.0 | 41.75 Neigh | 0.12376 | 0.12376 | 0.12376 | 0.0 | 14.47 Comm | 0.0089819 | 0.0089819 | 0.0089819 | 0.0 | 1.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31351 | 0.31351 | 0.31351 | 0.0 | 36.64 Other | | 0.05209 | | | 6.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 670 ave 670 max 670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1026 Ave neighs/atom = 0.2565 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.821268974095, Press = 62.026272874565 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.872 | 7.872 | 7.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 130.51356 130.51356 0.016213167 0.016213167 252.45597 252.45597 70475192 70475192 1.9784308 1.9784308 36000 131.78207 131.78207 0.011862418 0.011862418 254.9184 254.9184 82651925 82651925 1.7032161 1.7032161 Loop time of 0.879919 on 1 procs for 1000 steps with 4000 atoms Performance: 98.191 ns/day, 0.244 hours/ns, 1136.468 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4069 | 0.4069 | 0.4069 | 0.0 | 46.24 Neigh | 0.15213 | 0.15213 | 0.15213 | 0.0 | 17.29 Comm | 0.0086119 | 0.0086119 | 0.0086119 | 0.0 | 0.98 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30058 | 0.30058 | 0.30058 | 0.0 | 34.16 Other | | 0.01167 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 641 ave 641 max 641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824 ave 824 max 824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824 Ave neighs/atom = 0.206 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 252.782333520608, Press = 60.0904500845437 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.234 | 8.234 | 8.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 131.78207 131.78207 0.011862418 0.011862418 254.9184 254.9184 82651925 82651925 1.7032161 1.7032161 37000 131.19035 131.19035 0.0065172584 0.0065172584 253.78401 253.78401 96938913 96938913 1.4456716 1.4456716 Loop time of 0.911744 on 1 procs for 1000 steps with 4000 atoms Performance: 94.763 ns/day, 0.253 hours/ns, 1096.799 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33008 | 0.33008 | 0.33008 | 0.0 | 36.20 Neigh | 0.22356 | 0.22356 | 0.22356 | 0.0 | 24.52 Comm | 0.0089698 | 0.0089698 | 0.0089698 | 0.0 | 0.98 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33685 | 0.33685 | 0.33685 | 0.0 | 36.95 Other | | 0.01225 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714 ave 714 max 714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714 Ave neighs/atom = 0.1785 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 252.767180927259, Press = 58.2669896617984 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.95 | 8.95 | 8.95 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 131.19035 131.19035 0.0065172584 0.0065172584 253.78401 253.78401 96938913 96938913 1.4456716 1.4456716 38000 132.40696 132.40696 0.0049804223 0.0049804223 256.14061 256.14061 1.1368567e+08 1.1368567e+08 1.2441395 1.2441395 Loop time of 0.8458 on 1 procs for 1000 steps with 4000 atoms Performance: 102.152 ns/day, 0.235 hours/ns, 1182.313 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37234 | 0.37234 | 0.37234 | 0.0 | 44.02 Neigh | 0.12486 | 0.12486 | 0.12486 | 0.0 | 14.76 Comm | 0.0080729 | 0.0080729 | 0.0080729 | 0.0 | 0.95 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.30932 | 0.30932 | 0.30932 | 0.0 | 36.57 Other | | 0.03116 | | | 3.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 562 ave 562 max 562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598 Ave neighs/atom = 0.1495 Neighbor list builds = 45 Dangerous builds = 0 flag: Temp = 252.776418273064, Press = 56.5469035159655 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.29 | 9.29 | 9.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 132.40696 132.40696 0.0049804223 0.0049804223 256.14061 256.14061 1.1368567e+08 1.1368567e+08 1.2441395 1.2441395 39000 127.32774 127.32774 0.0099148661 0.0099148661 246.30497 246.30497 1.3331687e+08 1.3331687e+08 1.0202884 1.0202884 Loop time of 0.908907 on 1 procs for 1000 steps with 4000 atoms Performance: 95.059 ns/day, 0.252 hours/ns, 1100.223 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37566 | 0.37566 | 0.37566 | 0.0 | 41.33 Neigh | 0.14052 | 0.14052 | 0.14052 | 0.0 | 15.46 Comm | 0.048311 | 0.048311 | 0.048311 | 0.0 | 5.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31305 | 0.31305 | 0.31305 | 0.0 | 34.44 Other | | 0.03134 | | | 3.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538 Ave neighs/atom = 0.1345 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 252.794911778369, Press = 54.9219935865089 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.903 | 9.903 | 9.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 127.32774 127.32774 0.0099148661 0.0099148661 246.30497 246.30497 1.3331687e+08 1.3331687e+08 1.0202884 1.0202884 40000 127.51366 127.51366 0.021256644 0.021256644 246.64271 246.64271 1.5615166e+08 1.5615166e+08 0.87242018 0.87242018 Loop time of 0.923399 on 1 procs for 1000 steps with 4000 atoms Performance: 93.567 ns/day, 0.256 hours/ns, 1082.956 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33287 | 0.33287 | 0.33287 | 0.0 | 36.05 Neigh | 0.23768 | 0.23768 | 0.23768 | 0.0 | 25.74 Comm | 0.0083048 | 0.0083048 | 0.0083048 | 0.0 | 0.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33336 | 0.33336 | 0.33336 | 0.0 | 36.10 Other | | 0.01115 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 0.112 Neighbor list builds = 49 Dangerous builds = 0 ERROR: System volume 156151656.913918 A^3 has become larger than 145722516.377902 A^3. Aborting calculation. Total wall time: 0:02:53 e: 0:02:52