LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86883 2.86883 2.86883 Created orthogonal box = (0 0 0) to (28.6883 28.6883 28.6883) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000660896 secs Initial system volume: 23611.0090385845 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8174.7585 -8174.7585 -8260.8415 -8260.8415 333.15 333.15 23611.009 23611.009 3894.2356 3894.2356 1000 -8087.8346 -8087.8346 -8173.7422 -8173.7422 332.47131 332.47131 23850.21 23850.21 -1057.1691 -1057.1691 Loop time of 23.4293 on 1 procs for 1000 steps with 2000 atoms Performance: 3.688 ns/day, 6.508 hours/ns, 42.682 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.147 | 23.147 | 23.147 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0917 | 0.0917 | 0.0917 | 0.0 | 0.39 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.17305 | 0.17305 | 0.17305 | 0.0 | 0.74 Other | | 0.01766 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 772000 ave 772000 max 772000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772000 Ave neighs/atom = 386 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) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8087.8346 -8087.8346 -8173.7422 -8173.7422 332.47131 332.47131 23850.21 23850.21 -1057.1691 -1057.1691 2000 -8085.4425 -8085.4425 -8171.7773 -8171.7773 334.1243 334.1243 23858.231 23858.231 -1379.9814 -1379.9814 Loop time of 22.3107 on 1 procs for 1000 steps with 2000 atoms Performance: 3.873 ns/day, 6.197 hours/ns, 44.822 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.071 | 22.071 | 22.071 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089638 | 0.089638 | 0.089638 | 0.0 | 0.40 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.13165 | 0.13165 | 0.13165 | 0.0 | 0.59 Other | | 0.01806 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 751578 ave 751578 max 751578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 751578 Ave neighs/atom = 375.789 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) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8085.4425 -8085.4425 -8171.7773 -8171.7773 334.1243 334.1243 23858.231 23858.231 -1379.9814 -1379.9814 3000 -8090.3355 -8090.3355 -8177.0448 -8177.0448 335.57416 335.57416 23815.737 23815.737 890.46618 890.46618 Loop time of 21.8807 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.702 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.639 | 21.639 | 21.639 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080587 | 0.080587 | 0.080587 | 0.0 | 0.37 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.1429 | 0.1429 | 0.1429 | 0.0 | 0.65 Other | | 0.01832 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 751106 ave 751106 max 751106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 751106 Ave neighs/atom = 375.553 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) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8090.3355 -8090.3355 -8177.0448 -8177.0448 335.57416 335.57416 23815.737 23815.737 890.46618 890.46618 4000 -8085.0389 -8085.0389 -8169.7219 -8169.7219 327.73222 327.73222 23827.792 23827.792 969.40486 969.40486 Loop time of 23.8842 on 1 procs for 1000 steps with 2000 atoms Performance: 3.617 ns/day, 6.635 hours/ns, 41.869 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.62 | 23.62 | 23.62 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071863 | 0.071863 | 0.071863 | 0.0 | 0.30 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.17402 | 0.17402 | 0.17402 | 0.0 | 0.73 Other | | 0.01794 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753758 ave 753758 max 753758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753758 Ave neighs/atom = 376.879 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) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8085.0389 -8085.0389 -8169.7219 -8169.7219 327.73222 327.73222 23827.792 23827.792 969.40486 969.40486 5000 -8089.9977 -8089.9977 -8173.5419 -8173.5419 323.32465 323.32465 23887.599 23887.599 -3752.4226 -3752.4226 Loop time of 23.5032 on 1 procs for 1000 steps with 2000 atoms Performance: 3.676 ns/day, 6.529 hours/ns, 42.547 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.263 | 23.263 | 23.263 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073145 | 0.073145 | 0.073145 | 0.0 | 0.31 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14544 | 0.14544 | 0.14544 | 0.0 | 0.62 Other | | 0.02134 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752054 ave 752054 max 752054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752054 Ave neighs/atom = 376.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 327.686691062617, Press = 24.1085700518859 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8089.9977 -8089.9977 -8173.5419 -8173.5419 323.32465 323.32465 23887.599 23887.599 -3752.4226 -3752.4226 6000 -8086.7433 -8086.7433 -8175.3271 -8175.3271 342.82859 342.82859 23826.024 23826.024 491.93594 491.93594 Loop time of 24.0359 on 1 procs for 1000 steps with 2000 atoms Performance: 3.595 ns/day, 6.677 hours/ns, 41.604 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 | 23.746 | 23.746 | 23.746 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086879 | 0.086879 | 0.086879 | 0.0 | 0.36 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.17215 | 0.17215 | 0.17215 | 0.0 | 0.72 Other | | 0.03109 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 748456 ave 748456 max 748456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 748456 Ave neighs/atom = 374.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088963698149, Press = 117.809595603633 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8086.7433 -8086.7433 -8175.3271 -8175.3271 342.82859 342.82859 23826.024 23826.024 491.93594 491.93594 7000 -8090.2499 -8090.2499 -8174.9831 -8174.9831 327.92603 327.92603 23812.254 23812.254 1299.2992 1299.2992 Loop time of 20.9633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.121 ns/day, 5.823 hours/ns, 47.702 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.742 | 20.742 | 20.742 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074193 | 0.074193 | 0.074193 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12832 | 0.12832 | 0.12832 | 0.0 | 0.61 Other | | 0.01824 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753060 ave 753060 max 753060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753060 Ave neighs/atom = 376.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917944671282, Press = 1.1033911440353 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8090.2499 -8090.2499 -8174.9831 -8174.9831 327.92603 327.92603 23812.254 23812.254 1299.2992 1299.2992 8000 -8087.1489 -8087.1489 -8172.8829 -8172.8829 331.79916 331.79916 23855.136 23855.136 -1341.2639 -1341.2639 Loop time of 23.4704 on 1 procs for 1000 steps with 2000 atoms Performance: 3.681 ns/day, 6.520 hours/ns, 42.607 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.245 | 23.245 | 23.245 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071766 | 0.071766 | 0.071766 | 0.0 | 0.31 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.13547 | 0.13547 | 0.13547 | 0.0 | 0.58 Other | | 0.01793 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753876 ave 753876 max 753876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753876 Ave neighs/atom = 376.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934739231571, Press = -4.55292923742287 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8087.1489 -8087.1489 -8172.8829 -8172.8829 331.79916 331.79916 23855.136 23855.136 -1341.2639 -1341.2639 9000 -8086.9194 -8086.9194 -8173.1302 -8173.1302 333.64452 333.64452 23849.227 23849.227 -881.73296 -881.73296 Loop time of 23.4692 on 1 procs for 1000 steps with 2000 atoms Performance: 3.681 ns/day, 6.519 hours/ns, 42.609 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.225 | 23.225 | 23.225 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074752 | 0.074752 | 0.074752 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.64 Other | | 0.01845 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 751024 ave 751024 max 751024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 751024 Ave neighs/atom = 375.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.494263463429, Press = 18.1423661239328 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8086.9194 -8086.9194 -8173.1302 -8173.1302 333.64452 333.64452 23849.227 23849.227 -881.73296 -881.73296 10000 -8088.2829 -8088.2829 -8174.6639 -8174.6639 3372.01351 272.01351 23796.434 23796.434 -207.68224 -207.68224 Loop time of 22.7403 on 1 procs for 1000 steps with 2000 atoms Performance: 3.799 ns/day, 6.317 hours/ns, 43.975 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.515 | 22.515 | 22.515 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0717 | 0.0717 | 0.0717 | 0.0 | 0.32 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.13528 | 0.13528 | 0.13528 | 0.0 | 0.59 Other | | 0.01815 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758170 ave 758170 max 758170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758170 Ave neighs/atom = 379.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.691011035999, Press = 7.1075071576744 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8119.2411 -8119.2411 -8189.527 -8189.527 272.01351 272.01351 23796.434 23796.434 -207.68224 -207.68224 11000 -8116.6401 -8116.6401 -8186.9018 -8186.9018 271.92002 271.92002 23827.727 23827.727 -2001.2528 -2001.2528 Loop time of 24.2956 on 1 procs for 1000 steps with 2000 atoms Performance: 3.556 ns/day, 6.749 hours/ns, 41.160 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.059 | 24.059 | 24.059 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096735 | 0.096735 | 0.096735 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1222 | 0.1222 | 0.1222 | 0.0 | 0.50 Other | | 0.01814 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756440 ave 756440 max 756440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756440 Ave neighs/atom = 378.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.349586879679, Press = -7.90990667420803 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8116.6401 -8116.6401 -8186.9018 -8186.9018 271.92002 271.92002 23827.727 23827.727 -2001.2528 -2001.2528 12000 -8118.3647 -8118.3647 -8190.7171 -8190.7171 280.01108 280.01108 23734.625 23734.625 4075.8938 4075.8938 Loop time of 23.3516 on 1 procs for 1000 steps with 2000 atoms Performance: 3.700 ns/day, 6.487 hours/ns, 42.824 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.097 | 23.097 | 23.097 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072621 | 0.072621 | 0.072621 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.64 Other | | 0.03141 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753784 ave 753784 max 753784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753784 Ave neighs/atom = 376.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.73022700087, Press = -8.07022029508193 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8118.3647 -8118.3647 -8190.7171 -8190.7171 280.01108 280.01108 23734.625 23734.625 4075.8938 4075.8938 13000 -8117.4915 -8117.4915 -8188.7278 -8188.7278 275.69189 275.69189 23787.498 23787.498 598.1127 598.1127 Loop time of 26.1001 on 1 procs for 1000 steps with 2000 atoms Performance: 3.310 ns/day, 7.250 hours/ns, 38.314 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.761 | 25.761 | 25.761 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.58 Other | | 0.03134 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 761104 ave 761104 max 761104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761104 Ave neighs/atom = 380.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.771312387032, Press = 7.37379457828029 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8117.4915 -8117.4915 -8188.7278 -8188.7278 275.69189 275.69189 23787.498 23787.498 598.1127 598.1127 14000 -8119.9733 -8119.9733 -8189.984 -8189.984 270.94856 270.94856 23808.913 23808.913 -1169.4595 -1169.4595 Loop time of 23.5419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.670 ns/day, 6.539 hours/ns, 42.478 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.284 | 23.284 | 23.284 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086146 | 0.086146 | 0.086146 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14061 | 0.14061 | 0.14061 | 0.0 | 0.60 Other | | 0.03121 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756762 ave 756762 max 756762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756762 Ave neighs/atom = 378.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.749003365598, Press = 0.145402467788941 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8119.9733 -8119.9733 -8189.984 -8189.984 270.94856 270.94856 23808.913 23808.913 -1169.4595 -1169.4595 15000 -8118.2865 -8118.2865 -8190.9522 -8190.9522 281.22358 281.22358 23786.925 23786.925 323.70911 323.70911 Loop time of 23.704 on 1 procs for 1000 steps with 2000 atoms Performance: 3.645 ns/day, 6.584 hours/ns, 42.187 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.424 | 23.424 | 23.424 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086604 | 0.086604 | 0.086604 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.65 Other | | 0.03833 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755020 ave 755020 max 755020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755020 Ave neighs/atom = 377.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.917269384483, Press = -3.42450810761442 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8118.2865 -8118.2865 -8190.9522 -8190.9522 281.22358 281.22358 23786.925 23786.925 323.70911 323.70911 16000 -8119.4117 -8119.4117 -8189.4154 -8189.4154 270.92166 270.92166 23767.741 23767.741 1819.8104 1819.8104 Loop time of 26.0651 on 1 procs for 1000 steps with 2000 atoms Performance: 3.315 ns/day, 7.240 hours/ns, 38.366 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.805 | 25.805 | 25.805 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072698 | 0.072698 | 0.072698 | 0.0 | 0.28 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.59 Other | | 0.03295 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756526 ave 756526 max 756526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756526 Ave neighs/atom = 378.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.82679391513, Press = 2.55439967037172 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8119.4117 -8119.4117 -8189.4154 -8189.4154 270.92166 270.92166 23767.741 23767.741 1819.8104 1819.8104 17000 -8121.7506 -8121.7506 -8190.4675 -8190.4675 265.94126 265.94126 23827.657 23827.657 -2613.8538 -2613.8538 Loop time of 21.5452 on 1 procs for 1000 steps with 2000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.414 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.335 | 21.335 | 21.335 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071297 | 0.071297 | 0.071297 | 0.0 | 0.33 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12065 | 0.12065 | 0.12065 | 0.0 | 0.56 Other | | 0.01806 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757482 ave 757482 max 757482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757482 Ave neighs/atom = 378.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.774202335092, Press = 5.29549606965278 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8121.7506 -8121.7506 -8190.4675 -8190.4675 265.94126 265.94126 23827.657 23827.657 -2613.8538 -2613.8538 18000 -8118.4813 -8118.4813 -8191.3557 -8191.3557 282.03146 282.03146 23814.561 23814.561 -1639.7087 -1639.7087 Loop time of 21.7781 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.049 hours/ns, 45.918 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.538 | 21.538 | 21.538 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073351 | 0.073351 | 0.073351 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.68 Other | | 0.01856 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753362 ave 753362 max 753362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753362 Ave neighs/atom = 376.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.656159679362, Press = -5.77458909454587 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8118.4813 -8118.4813 -8191.3557 -8191.3557 282.03146 282.03146 23814.561 23814.561 -1639.7087 -1639.7087 19000 -8120.2273 -8120.2273 -8191.2877 -8191.2877 275.01116 275.01116 23769.061 23769.061 1514.2341 1514.2341 Loop time of 24.0924 on 1 procs for 1000 steps with 2000 atoms Performance: 3.586 ns/day, 6.692 hours/ns, 41.507 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.797 | 23.797 | 23.797 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08298 | 0.08298 | 0.08298 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19387 | 0.19387 | 0.19387 | 0.0 | 0.80 Other | | 0.01857 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754542 ave 754542 max 754542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754542 Ave neighs/atom = 377.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471862463242, Press = 0.939753844212724 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8120.2273 -8120.2273 -8191.2877 -8191.2877 275.01116 275.01116 23769.061 23769.061 1514.2341 1514.2341 20000 -8117.1592 -8117.1592 -8188.5962 -8188.5962 276.46872 276.46872 23803.993 23803.993 -550.61498 -550.61498 Loop time of 21.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 3.997 ns/day, 6.004 hours/ns, 46.266 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.348 | 21.348 | 21.348 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072365 | 0.072365 | 0.072365 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15755 | 0.15755 | 0.15755 | 0.0 | 0.73 Other | | 0.03649 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757870 ave 757870 max 757870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757870 Ave neighs/atom = 378.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449418933811, Press = 2.57046611220544 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8117.1592 -8117.1592 -8188.5962 -8188.5962 276.46872 276.46872 23803.993 23803.993 -550.61498 -550.61498 21000 -8120.0659 -8120.0659 -8189.8371 -8189.8371 270.02192 270.02192 23806.191 23806.191 -937.9263 -937.9263 Loop time of 19.9984 on 1 procs for 1000 steps with 2000 atoms Performance: 4.320 ns/day, 5.555 hours/ns, 50.004 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.788 | 19.788 | 19.788 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071119 | 0.071119 | 0.071119 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.61 Other | | 0.01794 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754894 ave 754894 max 754894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754894 Ave neighs/atom = 377.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.286263766835, Press = -2.48430049235831 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8120.0659 -8120.0659 -8189.8371 -8189.8371 270.02192 270.02192 23806.191 23806.191 -937.9263 -937.9263 22000 -8120.5471 -8120.5471 -8190.1881 -8190.1881 269.51802 269.51802 23759.5 23759.5 2300.3474 2300.3474 Loop time of 25.1468 on 1 procs for 1000 steps with 2000 atoms Performance: 3.436 ns/day, 6.985 hours/ns, 39.767 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.877 | 24.877 | 24.877 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11136 | 0.11136 | 0.11136 | 0.0 | 0.44 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.56 Other | | 0.01829 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754710 ave 754710 max 754710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754710 Ave neighs/atom = 377.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223579604012, Press = 0.325185153805031 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8120.5471 -8120.5471 -8190.1881 -8190.1881 269.51802 269.51802 23759.5 23759.5 2300.3474 2300.3474 23000 -8113.7879 -8113.7879 -8186.102 -8186.102 279.86277 279.86277 23817.812 23817.812 -1150.4073 -1150.4073 Loop time of 25.8825 on 1 procs for 1000 steps with 2000 atoms Performance: 3.338 ns/day, 7.190 hours/ns, 38.636 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.593 | 25.593 | 25.593 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.47 Other | | 0.04526 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758658 ave 758658 max 758658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758658 Ave neighs/atom = 379.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.258356394194, Press = 5.63970704992233 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8113.7879 -8113.7879 -8186.102 -8186.102 279.86277 279.86277 23817.812 23817.812 -1150.4073 -1150.4073 24000 -8120.3213 -8120.3213 -8188.6404 -8188.6404 264.40228 264.40228 23819.233 23819.233 -1777.1077 -1777.1077 Loop time of 24.4212 on 1 procs for 1000 steps with 2000 atoms Performance: 3.538 ns/day, 6.784 hours/ns, 40.948 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.114 | 24.114 | 24.114 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.17591 | 0.17591 | 0.17591 | 0.0 | 0.72 Other | | 0.01832 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753708 ave 753708 max 753708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753708 Ave neighs/atom = 376.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.352348905735, Press = -2.00523593809899 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8120.3213 -8120.3213 -8188.6404 -8188.6404 264.40228 264.40228 23819.233 23819.233 -1777.1077 -1777.1077 25000 -8117.4178 -8117.4178 -8188.7924 -8188.7924 276.22693 276.22693 23781.596 23781.596 987.77891 987.77891 Loop time of 22.26 on 1 procs for 1000 steps with 2000 atoms Performance: 3.881 ns/day, 6.183 hours/ns, 44.924 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.039 | 22.039 | 22.039 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071547 | 0.071547 | 0.071547 | 0.0 | 0.32 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13116 | 0.13116 | 0.13116 | 0.0 | 0.59 Other | | 0.01833 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754302 ave 754302 max 754302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754302 Ave neighs/atom = 377.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36040523365, Press = 0.0582239470065467 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8117.4178 -8117.4178 -8188.7924 -8188.7924 276.22693 276.22693 23781.596 23781.596 987.77891 987.77891 26000 -8121.9212 -8121.9212 -8189.9018 -8189.9018 263.09172 263.09172 23800.15 23800.15 -588.79575 -588.79575 Loop time of 23.7556 on 1 procs for 1000 steps with 2000 atoms Performance: 3.637 ns/day, 6.599 hours/ns, 42.095 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.464 | 23.464 | 23.464 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1128 | 0.1128 | 0.1128 | 0.0 | 0.47 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.60 Other | | 0.03595 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756006 ave 756006 max 756006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756006 Ave neighs/atom = 378.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347095152888, Press = 1.15119615863811 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8121.9212 -8121.9212 -8189.9018 -8189.9018 263.09172 263.09172 23800.15 23800.15 -588.79575 .565804 27000 -8087.3648 -8087.3648 -8171.284 -8171.284 324.77618 324.77618 23807.473 23807.473 2135.3103 2135.3103 Loop time of 21.6386 on 1 procs for 1000 steps with 2000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.214 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.385 | 21.385 | 21.385 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090693 | 0.090693 | 0.090693 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14473 | 0.14473 | 0.14473 | 0.0 | 0.67 Other | | 0.01782 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752526 ave 752526 max 752526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752526 Ave neighs/atom = 376.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.639887777821, Press = 1.7410343553494 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8087.3648 -8087.3648 -8171.284 -8171.284 324.77618 324.77618 23807.473 23807.473 2135.3103 2135.3103 28000 -8086.989 -8086.989 -8174.0926 -8174.0926 337.10005 337.10005 23850.933 23850.933 -1151.125 -1151.125 Loop time of 24.2262 on 1 procs for 1000 steps with 2000 atoms Performance: 3.566 ns/day, 6.729 hours/ns, 41.278 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.955 | 23.955 | 23.955 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.45 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12309 | 0.12309 | 0.12309 | 0.0 | 0.51 Other | | 0.03775 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754114 ave 754114 max 754114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754114 Ave neighs/atom = 377.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727587688458, Press = -1.86298087416864 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8086.989 -8086.989 -8174.0926 -8174.0926 337.10005 337.10005 23850.933 23850.933 -1151.125 -1151.125 29000 -8087.6868 -8087.6868 -8173.0061 -8173.0061 330.19476 330.19476 23882.528 23882.528 -3268.0168 -3268.0168 Loop time of 22.4177 on 1 procs for 1000 steps with 2000 atoms Performance: 3.854 ns/day, 6.227 hours/ns, 44.608 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.171 | 22.171 | 22.171 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088508 | 0.088508 | 0.088508 | 0.0 | 0.39 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.55 Other | | 0.03431 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 750998 ave 750998 max 750998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750998 Ave neighs/atom = 375.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725635331983, Press = 3.73649521675399 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8087.6868 -8087.6868 -8173.0061 -8173.0061 330.19476 330.19476 23882.528 23882.528 -3268.0168 -3268.0168 30000 -8086.8839 -8086.8839 -8173.0989 -8173.0989 333.66081 333.66081 23804.646 23804.646 2131.345 2131.345 Loop time of 20.1812 on 1 procs for 1000 steps with 2000 atoms Performance: 4.281 ns/day, 5.606 hours/ns, 49.551 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.95 | 19.95 | 19.95 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074457 | 0.074457 | 0.074457 | 0.0 | 0.37 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12521 | 0.12521 | 0.12521 | 0.0 | 0.62 Other | | 0.03152 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 749038 ave 749038 max 749038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749038 Ave neighs/atom = 374.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814768062428, Press = 4.02960328088036 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8086.8839 -8086.8839 -8173.0989 -8173.0989 333.66081 333.66081 23804.646 23804.646 2131.345 2131.345 31000 -8082.9391 -8082.9391 -8172.8239 -8172.8239 347.8634 347.8634 23835.34 23835.34 239.13485 239.13485 Loop time of 19.7721 on 1 procs for 1000 steps with 2000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.576 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.556 | 19.556 | 19.556 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073308 | 0.073308 | 0.073308 | 0.0 | 0.37 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12481 | 0.12481 | 0.12481 | 0.0 | 0.63 Other | | 0.01838 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754790 ave 754790 max 754790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754790 Ave neighs/atom = 377.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8546439216, Press = 0.893043246210164 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8082.9391 -8082.9391 -8172.8239 -8172.8239 347.8634 347.8634 23835.34 23835.34 239.13485 239.13485 32000 -8088.4016 -8088.4016 -8172.7944 -8172.7944 326.60887 326.60887 23839.499 23839.499 -277.06387 -277.06387 Loop time of 19.2093 on 1 procs for 1000 steps with 2000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.058 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071722 | 0.071722 | 0.071722 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.64 Other | | 0.0178 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 751988 ave 751988 max 751988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 751988 Ave neighs/atom = 375.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939683800438, Press = 1.42495315204898 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8088.4016 -8088.4016 -8172.7944 -8172.7944 326.60887 326.60887 23839.499 23839.499 -277.06387 -277.06387 33000 -8083.8099 -8083.8099 -8171.0046 -8171.0046 337.45243 337.45243 23837.431 23837.431 215.40781 215.40781 Loop time of 19.3014 on 1 procs for 1000 steps with 2000 atoms Performance: 4.476 ns/day, 5.361 hours/ns, 51.810 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.09 | 19.09 | 19.09 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071538 | 0.071538 | 0.071538 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.63 Other | | 0.01804 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752000 ave 752000 max 752000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752000 Ave neighs/atom = 376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060436005548, Press = 1.33751122770259 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8083.8099 -8083.8099 -8171.0046 -8171.0046 337.45243 337.45243 23837.431 23837.431 215.40781 215.40781 34000 -8088.605 -8088.605 -8171.9387 -8171.9387 322.51016 322.51016 23829.83 23829.83 404.47304 404.47304 Loop time of 20.215 on 1 procs for 1000 steps with 2000 atoms Performance: 4.274 ns/day, 5.615 hours/ns, 49.468 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.995 | 19.995 | 19.995 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074255 | 0.074255 | 0.074255 | 0.0 | 0.37 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.63 Other | | 0.01846 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752126 ave 752126 max 752126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752126 Ave neighs/atom = 376.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.105948591997, Press = 0.229229136223829 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8088.605 -8088.605 -8171.9387 -8171.9387 322.51016 322.51016 23829.83 23829.83 404.47304 404.47304 35000 -8084.159 -8084.159 -8171.6149 -8171.6149 338.46364 338.46364 23856.085 23856.085 -1121.7745 -1121.7745 Loop time of 19.3695 on 1 procs for 1000 steps with 2000 atoms Performance: 4.461 ns/day, 5.380 hours/ns, 51.628 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.157 | 19.157 | 19.157 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071637 | 0.071637 | 0.071637 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12301 | 0.12301 | 0.12301 | 0.0 | 0.64 Other | | 0.01796 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752360 ave 752360 max 752360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752360 Ave neighs/atom = 376.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201825317217, Press = 1.13743378781073 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8084.159 -8084.159 -8171.6149 -8171.6149 338.46364 338.46364 23856.085 23856.085 -1121.7745 -1121.7745 36000 -8090.0728 -8090.0728 -8173.5834 -8173.5834 323.19472 323.19472 23821.768 23821.768 776.15315 776.15315 Loop time of 19.2586 on 1 procs for 1000 steps with 2000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.046 | 19.046 | 19.046 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071706 | 0.071706 | 0.071706 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12305 | 0.12305 | 0.12305 | 0.0 | 0.64 Other | | 0.01796 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 750684 ave 750684 max 750684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750684 Ave neors = 751196 Ave neighs/atom = 375.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.338773771795, Press = 3.58928971890844 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8093.3245 -8093.3245 -8176.0368 -8176.0368 320.10527 320.10527 23817.775 23817.775 669.94421 669.94421 37000 -8097.8799 -8097.8799 -8179.9022 -8179.9022 317.4346 317.4346 23794.982 23794.982 1632.8525 1632.8525 Loop time of 18.9999 on 1 procs for 1000 steps with 2000 atoms Performance: 4.547 ns/day, 5.278 hours/ns, 52.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.79 | 18.79 | 18.79 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070709 | 0.070709 | 0.070709 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.64 Other | | 0.01799 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753244 ave 753244 max 753244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753244 Ave neighs/atom = 376.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398141366904, Press = 2.12661576551202 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8097.8799 -8097.8799 -8179.9022 -8179.9022 317.4346 317.4346 23794.982 23794.982 1632.8525 1632.8525 38000 -8099.3216 -8099.3216 -8181.1023 -8181.1023 316.49981 316.49981 23789.98 23789.98 1890.3681 1890.3681 Loop time of 18.1492 on 1 procs for 1000 steps with 2000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.948 | 17.948 | 17.948 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06768 | 0.06768 | 0.06768 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.11627 | 0.11627 | 0.11627 | 0.0 | 0.64 Other | | 0.01715 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754996 ave 754996 max 754996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754996 Ave neighs/atom = 377.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.466310277444, Press = 0.822767737207559 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8099.3216 -8099.3216 -8181.1023 -8181.1023 316.49981 316.49981 23789.98 23789.98 1890.3681 1890.3681 39000 -8096.6524 -8096.6524 -8178.7205 -8178.7205 317.61192 317.61192 23811.814 23811.814 679.21652 679.21652 Loop time of 17.8621 on 1 procs for 1000 steps with 2000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.663 | 17.663 | 17.663 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067139 | 0.067139 | 0.067139 | 0.0 | 0.38 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.115 | 0.115 | 0.115 | 0.0 | 0.64 Other | | 0.01704 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755656 ave 755656 max 755656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755656 Ave neighs/atom = 377.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.449162221259, Press = -0.423916993918731 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8096.6524 -8096.6524 -8178.7205 -8178.7205 317.61192 317.61192 23811.814 23811.814 679.21652 679.21652 40000 -8098.9346 -8098.9346 -8180.0358 -8180.0358 313.87004 313.87004 23834.874 23834.874 -1201.7428 -1201.7428 Loop time of 17.7813 on 1 procs for 1000 steps with 2000 atoms Performance: 4.859 ns/day, 4.939 hours/ns, 56.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.584 | 17.584 | 17.584 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066646 | 0.066646 | 0.066646 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.64 Other | | 0.01662 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753732 ave 753732 max 753732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753732 Ave neighs/atom = 376.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44421503665, Press = -1.62472483276853 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8098.9346 -8098.9346 -8180.0358 -8180.0358 313.87004 313.87004 23834.874 23834.874 -1201.7428 -1201.7428 41000 -8098.2638 -8098.2638 -8177.9944 -8177.9944 308.56603 308.56603 23876.711 23876.711 -3847.9856 -3847.9856 Loop time of 17.7995 on 1 procs for 1000 steps with 2000 atoms Performance: 4.854 ns/day, 4.944 hours/ns, 56.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.6 | 17.6 | 17.6 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067513 | 0.067513 | 0.067513 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11543 | 0.11543 | 0.11543 | 0.0 | 0.65 Other | | 0.01693 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752506 ave 752506 max 752506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752506 Ave neighs/atom = 376.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.478422346327, Press = -1.04712433904394 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8098.2638 -8098.2638 -8177.9944 -8177.9944 308.56603 308.56603 23876.711 23876.711 -3847.9856 -3847.9856 42000 -8095.7988 -8095.7988 -8178.6516 -8178.6516 320.64874 320.64874 23851.605 23851.605 -2026.25 -2026.25 Loop time of 17.9168 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.814 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.717 | 17.717 | 17.717 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066979 | 0.066979 | 0.066979 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.11536 | 0.11536 | 0.11536 | 0.0 | 0.64 Other | | 0.01713 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 749558 ave 749558 max 749558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749558 Ave neighs/atom = 374.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.519817660201, Press = 1.24313320345279 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8095.7988 -8095.7988 -8178.6516 -8178.6516 320.64874 320.64874 23851.605 23851.605 -2026.25 -2026.25 43000 -8099.1674 -8099.1674 -8180.2243 -8180.2243 313.69847 313.69847 23837.066 23837.066 -1267.164 -1267.164 Loop time of 17.5371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.927 ns/day, 4.871 hours/ns, 57.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.341 | 17.341 | 17.341 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066282 | 0.066282 | 0.066282 | 0.0 | 0.38 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.11341 | 0.11341 | 0.11341 | 0.0 | 0.65 Other | | 0.0167 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 751372 ave 751372 max 751372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 751372 Ave neighs/atom = 375.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.523603599433, Press = 1.95425046349314 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8099.1674 -8099.1674 -8180.2243 -8180.2243 313.69847 313.69847 23837.066 23837.066 -1267.164 -1267.164 44000 -8097.3355 -8097.3355 -8178.2894 -8178.2894 313.30018 313.30018 23822.719 23822.719 -28.366546 -28.366546 Loop time of 17.9381 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.983 hours/ns, 55.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.738 | 17.738 | 17.738 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067329 | 0.067329 | 0.067329 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1156 | 0.1156 | 0.1156 | 0.0 | 0.64 Other | | 0.01708 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752330 ave 752330 max 752330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752330 Ave neighs/atom = 376.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.510399239056, Press = 2.6057467225013 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8097.3355 -8097.3355 -8178.2894 -8178.2894 313.30018 313.30018 23822.719 23822.719 -28.366546 -28.366546 45000 -8098.8929 -8098.8929 -8179.7139 -8179.7139 312.78584 312.78584 23788.178 23788.178 2177.1234 2177.1234 Loop time of 17.2654 on 1 procs for 1000 steps with 2000 atoms Performance: 5.004 ns/day, 4.796 hours/ns, 57.919 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.072 | 17.072 | 17.072 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06521 | 0.06521 | 0.06521 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11173 | 0.11173 | 0.11173 | 0.0 | 0.65 Other | | 0.01629 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753234 ave 753234 max 753234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753234 Ave neighs/atom = 376.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485988077291, Press = 3.37014351048043 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8098.8929 -8098.8929 -8179.7139 -8179.7139 312.78584 312.78584 23788.178 23788.178 2177.1234 2177.1234 46000 -8096.8644 -8096.8644 -8177.332 -8177.332 311.41794 311.41794 23761.539 23761.539 4315.5618 4315.5618 Loop time of 16.388 on 1 procs for 1000 steps with 2000 atoms Performance: 5.272 ns/day, 4.552 hours/ns, 61.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.204 | 16.204 | 16.204 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06181 | 0.06181 | 0.06181 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.65 Other | | 0.01562 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755382 ave 755382 max 755382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755382 Ave neighs/atom = 377.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504069753101, Press = 2.06927058992463 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8096.8644 -8096.8644 -8177.332 -8177.332 311.41794 311.41794 23761.539 23761.539 4315.5618 4315.5618 47000 -8098.5741 -8098.5741 -8179.6436 -8179.6436 313.74742 313.74742 23804.145 23804.145 1080.1545 1080.1545 Loop time of 16.6717 on 1 procs for 1000 steps with 2000 atoms Performance: 5.182 ns/day, 4.631 hours/ns, 59.982 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.485 | 16.485 | 16.485 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062649 | 0.062649 | 0.062649 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10803 | 0.10803 | 0.10803 | 0.0 | 0.65 Other | | 0.01587 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757400 ave 757400 max 757400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757400 Ave neighs/atom = 378.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.476282073654, Press = 0.947301069971832 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8098.5741 -8098.5741 -8179.6436 -8179.6436 313.74742 313.74742 23804.145 23804.145 1080.1545 1080.1545 48000 -8098.01 -8098.01 -8179.5607 -8179.5607 315.60933 315.60933 23819.773 23819.773 -38.538718 -38.538718 Loop time of 16.8109 on 1 procs for 1000 steps with 2000 atoms Performance: 5.140 ns/day, 4.670 hours/ns, 59.485 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.623 | 16.623 | 16.623 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063042 | 0.063042 | 0.063042 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10891 | 0.10891 | 0.10891 | 0.0 | 0.65 Other | | 0.01589 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754538 ave 754538 max 754538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754538 Ave neighs/atom = 377.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.483848029248, Press = 0.435646406702311 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8098.01 -8098.01 -8179.5607 -8179.5607 315.60933 315.60933 23819.773 23819.773 -38.538718 -38.538718 49000 -8098.56 -8098.56 -8179.4103 -8179.4103 312.89888 312.89888 23835.262 23835.262 -1070.0866 -1070.0866 Loop time of 16.4847 on 1 procs for 1000 steps with 2000 atoms Performance: 5.241 ns/day, 4.579 hours/ns, 60.662 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.298 | 16.298 | 16.298 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063477 | 0.063477 | 0.063477 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10739 | 0.10739 | 0.10739 | 0.0 | 0.65 Other | | 0.01559 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753268 ave 753268 max 753268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753268 Ave neighs/atom = 376.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.516427544322, Press = 0.171118768165784 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8098.56 -8098.56 -8179.4103 -8179.4103 312.89888 312.89888 23835.262 23835.262 -1070.0866 -1070.0866 50000 -8097.6529 -8097.6529 -8178.7686 -8178.7686 313.92628 313.92628 23874.076 23874.076 -3735.5242 -3735.5242 Loop time of 15.8143 on 1 procs for 1000 steps with 2000 atoms Performance: 5.463 ns/day, 4.393 hours/ns, 63.234 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.635 | 15.635 | 15.635 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060655 | 0.060655 | 0.060655 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10406 | 0.10406 | 0.10406 | 0.0 | 0.66 Other | | 0.01495 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752018 ave 752018 max 752018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752018 Ave neighs/atom = 376.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.501337288041, Press = 0.359135720359924 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8097.6529 -8097.6529 -8178.7686 -8178.7686 313.92628 313.92628 23874.076 23874.076 -3735.5242 -3735.5242 51000 -8099.9969 -8099.9969 -8178.2462 -8178.2462 302.83297 302.83297 23876.034 23876.034 -3847.3036 -3847.3036 Loop time of 16.2627 on 1 procs for 1000 steps with 2000 atoms Performance: 5.313 ns/day, 4.517 hours/ns, 61.490 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.078 | 16.078 | 16.078 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063019 | 0.063019 | 0.063019 | 0.0 | 0.39 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.65 Other | | 0.01542 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 749462 ave 749462 max 749462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749462 Ave neighs/atom = 374.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422978677317, Press = 2.24502175797696 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8099.9969 -8099.9969 -8178.2462 -8178.2462 302.83297 302.83297 23876.034 23876.034 -3847.3036 -3847.3036 52000 -8100.0663 -8100.0663 -8179.9867 -8179.9867 309.30047 309.30047 23825.483 23825.483 -525.19245 -525.19245 Loop time of 16.619 on 1 procs for 1000 steps with 2000 atoms Performance: 5.199 ns/day, 4.616 hours/ns, 60.172 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.433 | 16.433 | 16.433 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062522 | 0.062522 | 0.062522 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10817 | 0.10817 | 0.10817 | 0.0 | 0.65 Other | | 0.01579 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 749142 ave 749142 max 749142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749142 Ave neighs/atom = 374.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413712375339, Press = 1.89174445245695 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8100.0663 -8100.0663 -8179.9867 -8179.9867 309.30047 309.30047 23825.483 23825.483 -525.19245 -525.19245 53000 -8100.6421 -8100.6421 -8181.1163 -8181.1163 311.44352 311.44352 23815.841 23815.841 23.531967 23.531967 Loop time of 15.9171 on 1 procs for 1000 steps with 2000 atoms Performance: 5.428 ns/day, 4.421 hours/ns, 62.826 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.736 | 15.736 | 15.736 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060574 | 0.060574 | 0.060574 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10524 | 0.10524 | 0.10524 | 0.0 | 0.66 Other | | 0.01505 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8739 ave 8739 max 8739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752494 ave 752494 max 752494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752494 Ave neighs/atom = 376.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401691905153, Press = 1.95664392840662 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8100.6421 -8100.6421 -8181.1163 -8181.1163 311.44352 311.44352 23815.841 23815.841 23.531967 23.531967 54000 -8094.9566 -8094.9566 -8176.1507 -8176.1507 314.22953 314.22953 23803.758 23803.758 1606.3504 1606.3504 Loop time of 16.2232 on 1 procs for 1000 steps with 2000 atoms Performance: 5.326 ns/day, 4.506 hours/ns, 61.640 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.04 | 16.04 | 16.04 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06173 | 0.06173 | 0.06173 | 0.0 | 0.38 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.10594 | 0.10594 | 0.10594 | 0.0 | 0.65 Other | | 0.01527 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752674 ave 752674 max 752674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752674 Ave neighs/atom = 376.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41274031477, Press = 1.76395690453252 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8094.9566 -8094.9566 -8176.1507 -8176.1507 314.22953 314.22953 23803.758 23803.758 1606.3504 1606.3504 55000 -8098.4207 -8098.4207 -8181.1144 -8181.1144 320.03333 320.03333 23768.796 23768.796 3484.8701 3484.8701 Loop time of 16.5332 on 1 procs for 1000 steps with 2000 atoms Performance: 5.226 ns/day, 4.593 hours/ns, 60.484 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.347 | 16.347 | 16.347 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062427 | 0.062427 | 0.062427 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10778 | 0.10778 | 0.10778 | 0.0 | 0.65 Other | | 0.01569 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754116 ave 754116 max 754116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754116 Ave neighs/atom = 377.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432731360861, Press = 1.23983016824757 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8098.4207 -8098.4207 -8181.1144 -8181.1144 320.03333 320.03333 23768.796 23768.796 3484.8701 3484.8701 56000 -8101.0916 -8101.0916 -8181.4285 -8181.4285 310.91199 310.91199 23781.692 23781.692 2368.5528 2368.5528 Loop time of 16.1654 on 1 procs for 1000 steps with 2000 atoms Performance: 5.345 ns/day, 4.490 hours/ns, 61.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.983 | 15.983 | 15.983 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061501 | 0.061501 | 0.061501 | 0.0 | 0.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.10526 | 0.10526 | 0.10526 | 0.0 | 0.65 Other | | 0.0152 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756772 ave 756772 max 756772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756772 Ave neighs/atom = 378.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.444826131229, Press = -0.181574822158175 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8101.0916 -8101.0916 -8181.4285 -8181.4285 310.91199 310.91199 23781.692 23781.692 2368.5528 2368.5528 57000 -8096.7578 -8096.7578 -8177.9756 -8177.9756 314.32156 314.32156 23819.334 23819.334 280.98579 280.98579 Loop time of 16.1313 on 1 procs for 1000 steps with 2000 atoms Performance: 5.356 ns/day, 4.481 hours/ns, 61.991 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.95 | 15.95 | 15.95 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061153 | 0.061153 | 0.061153 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10513 | 0.10513 | 0.10513 | 0.0 | 0.65 Other | | 0.01531 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755556 ave 755556 max 755556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755556 Ave neighs/atom = 377.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396602079933, Press = 0.49421189674116 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8096.7578 -8096.7578 -8177.9756 -8177.9756 314.32156 314.32156 23819.334 23819.334 280.98579 280.98579 58000 -8099.722 -8099.722 -8179.2165 -8179.2165 307.65162 307.65162 23826.343 23826.343 -412.73192 -412.73192 Loop time of 16.2793 on 1 procs for 1000 steps with 2000 atoms Performance: 5.307 ns/day, 4.522 hours/ns, 61.428 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.096 | 16.096 | 16.096 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061904 | 0.061904 | 0.061904 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10626 | 0.10626 | 0.10626 | 0.0 | 0.65 Other | | 0.01538 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752946 ave 752946 max 752946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752946 Ave neighs/atom = 376.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359005395266, Press = 0.796351927122177 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8099.722 -8099.722 -8179.2165 -8179.2165 307.65162 307.65162 23826.343 23826.343 -412.73192 -412.73192 59000 -8095.1593 -8095.1593 -8177.5371 -8177.5371 318.81031 318.81031 23830.402 23830.402 -379.22724 -379.22724 Loop time of 15.9972 on 1 procs for 1000 steps with 2000 atoms Performance: 5.401 ns/day, 4.444 hours/ns, 62.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.817 | 15.817 | 15.817 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060868 | 0.060868 | 0.060868 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10463 | 0.10463 | 0.10463 | 0.0 | 0.65 Other | | 0.01516 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752534 ave 752534 max 752534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752534 Ave neighs/atom = 376.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366577719248, Press = 1.08824568572263 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8095.1593 -8095.1593 -8177.5371 -8177.5371 318.81031 318.81031 23830.402 23830.402 -379.22724 -379.22724 60000 -8098.3328 -8098.3328 -8178.635 -8178.635 310.77763 310.77763 23829.374 23829.374 -591.41536 -591.41536 Loop time of 16.0633 on 1 procs for 1000 steps with 2000 atoms Performance: 5.379 ns/day, 4.462 hours/ns, 62.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.882 | 15.882 | 15.882 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061131 | 0.061131 | 0.061131 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.105 | 0.105 | 0.105 | 0.0 | 0.65 Other | | 0.01516 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752810 ave 752810 max 752810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752810 Ave neighs/atom = 376.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391271221425, Press = 1.67247670291081 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8098.3328 -8098.3328 -8178.635 -8178.635 310.77763 310.77763 23829.374 23829.374 -591.41536 -591.41536 61000 -8099.0147 -8099.0147 -8178.7681 -8178.7681 308.6539 308.6539 23815.295 23815.295 367.47963 367.47963 Loop time of 16.378 on 1 procs for 1000 steps with 2000 atoms Performance: 5.275 ns/day, 4.549 hours/ns, 61.057 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.194 | 16.194 | 16.194 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061839 | 0.061839 | 0.061839 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10635 | 0.10635 | 0.10635 | 0.0 | 0.65 Other | | 0.01542 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8739 ave 8739 max 8739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752334 ave 752334 max 752334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752334 Ave neighs/atom = 376.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430845420644, Press = 2.02927966148688 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8099.0147 -8099.0147 -8178.7681 -8178.7681 308.6539 308.6539 23815.295 23815.295 367.47963 367.47963 62000 -8096.5484 -8096.5484 -8179.5647 -8179.5647 321.28165 321.28165 23799.851 23799.851 1469.8206 1469.8206 Loop time of 16.014 on 1 procs for 1000 steps with 2000 atoms Performance: 5.395 ns/day, 4.448 hours/ns, 62.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.833 | 15.833 | 15.833 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061101 | 0.061101 | 0.061101 | 0.0 | 0.38 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.10454 | 0.10454 | 0.10454 | 0.0 | 0.65 Other | | 0.01529 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753042 ave 753042 max 753042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753042 Ave neighs/atom = 376.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436948258259, Press = 1.6578340440364 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8096.5484 -8096.5484 -8179.5647 -8179.5647 321.28165 321.28165 23799.851 23799.851 1469.8206 1469.8206 63000 -8100.8026 -8100.8026 -8178.7952 -8178.7952 301.83927 301.83927 23782.062 23782.062 2611.3695 2611.3695 Loop time of 16.1606 on 1 procs for 1000 steps with 2000 atoms Performance: 5.346 ns/day, 4.489 hours/ns, 61.879 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.978 | 15.978 | 15.978 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061263 | 0.061263 | 0.061263 | 0.0 | 0.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.10588 | 0.10588 | 0.10588 | 0.0 | 0.66 Other | | 0.01519 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754584 ave 754584 max 754584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754584 Ave neighs/atom = 377.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406991686098, Press = 1.06684352091783 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8100.8026 -8100.8026 -8178.7952 -8178.7952 301.83927 301.83927 23782.062 23782.062 2611.3695 2611.3695 64000 -8097.6255 -8097.6255 -8179.9745 -8179.9745 318.69927 318.69927 23785.494 23785.494 2412.5132 2412.5132 Loop time of 15.7391 on 1 procs for 1000 steps with 2000 atoms Performance: 5.490 ns/day, 4.372 hours/ns, 63.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.561 | 15.561 | 15.561 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060146 | 0.060146 | 0.060146 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10315 | 0.10315 | 0.10315 | 0.0 | 0.66 Other | | 0.01488 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755462 ave 755462 max 755462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755462 Ave neighs/atom = 377.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394622598077, Press = 0.207627612573589 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8097.6255 -8097.6255 -8179.9745 -8179.9745 318.69927 318.69927 23785.494 23785.494 2412.5132 2412.5132 65000 -8098.5124 -8098.5124 -8179.4902 -8179.4902 313.39254 313.39254 23810.819 23810.819 687.60303 687.60303 Loop time of 15.8495 on 1 procs for 1000 steps with 2000 atoms Performance: 5.451 ns/day, 4.403 hours/ns, 63.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.67 | 15.67 | 15.67 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060378 | 0.060378 | 0.060378 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10406 | 0.10406 | 0.10406 | 0.0 | 0.66 Other | | 0.01504 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755718 ave 755718 max 755718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755718 Ave neighs/atom = 377.859 Neighbor list builds = 0 Dangerous builds = 0 23821.2442999683 LAMMPS calculation completed