LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000561953 secs Initial system volume: 160187.031330478 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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.539 -36695.539 -37040 -37040 333.15 333.15 160187.03 160187.03 2296.8646 2296.8646 1000 -36322.129 -36322.129 -36678.866 -36678.866 345.02251 345.02251 160661.4 160661.4 791.9782 791.9782 Loop time of 81.3467 on 1 procs for 1000 steps with 8000 atoms Performance: 1.062 ns/day, 22.596 hours/ns, 12.293 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.524 | 80.524 | 80.524 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074601 | 0.074601 | 0.074601 | 0.0 | 0.09 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.66116 | 0.66116 | 0.66116 | 0.0 | 0.81 Other | | 0.08682 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36322.129 -36322.129 -36678.866 -36678.866 345.02251 345.02251 160661.4 160661.4 791.9782 791.9782 2000 -36358.335 -36358.335 -36681.708 -36681.708 312.75433 312.75433 160657.26 160657.26 634.12251 634.12251 Loop time of 88.8478 on 1 procs for 1000 steps with 8000 atoms Performance: 0.972 ns/day, 24.680 hours/ns, 11.255 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.09 | 88.09 | 88.09 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13654 | 0.13654 | 0.13654 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.58245 | 0.58245 | 0.58245 | 0.0 | 0.66 Other | | 0.03873 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275348 ave 275348 max 275348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275348 Ave neighs/atom = 34.4185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36358.335 -36358.335 -36681.708 -36681.708 312.75433 312.75433 160657.26 160657.26 634.12251 634.12251 3000 -36343.535 -36343.535 -36696.368 -36696.368 341.24724 341.24724 160690.03 160690.03 559.07325 559.07325 Loop time of 88.9018 on 1 procs for 1000 steps with 8000 atoms Performance: 0.972 ns/day, 24.695 hours/ns, 11.248 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.023 | 88.023 | 88.023 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.17 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.6472 | 0.6472 | 0.6472 | 0.0 | 0.73 Other | | 0.07644 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275442 ave 275442 max 275442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275442 Ave neighs/atom = 34.4303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36343.535 -36343.535 -36696.368 -36696.368 341.24724 341.24724 160690.03 160690.03 559.07325 559.07325 4000 -36349.189 -36349.189 -36692.611 -36692.611 332.14447 332.14447 160748.84 160748.84 178.37862 178.37862 Loop time of 88.1795 on 1 procs for 1000 steps with 8000 atoms Performance: 0.980 ns/day, 24.494 hours/ns, 11.341 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.347 | 87.347 | 87.347 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.14 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.64193 | 0.64193 | 0.64193 | 0.0 | 0.73 Other | | 0.0667 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275132 ave 275132 max 275132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275132 Ave neighs/atom = 34.3915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36349.189 -36349.189 -36692.611 -36692.611 332.14447 332.14447 160748.84 160748.84 178.37862 178.37862 5000 -36349.062 -36349.062 -36689.516 -36689.516 329.27475 329.27475 160731.65 160731.65 352.58157 352.58157 Loop time of 86.7266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.996 ns/day, 24.091 hours/ns, 11.530 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.756 | 85.756 | 85.756 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12028 | 0.12028 | 0.12028 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.79343 | 0.79343 | 0.79343 | 0.0 | 0.91 Other | | 0.05702 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275048 ave 275048 max 275048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275048 Ave neighs/atom = 34.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.210509619298, Press = -301.877570585229 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36349.062 -36349.062 -36689.516 -36689.516 329.27475 329.27475 160731.65 160731.65 352.58157 352.58157 6000 -36341.264 -36341.264 -36703.418 -36703.418 350.2621 350.2621 160722.86 160722.86 543.64186 543.64186 Loop time of 85.4131 on 1 procs for 1000 steps with 8000 atoms Performance: 1.012 ns/day, 23.726 hours/ns, 11.708 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.641 | 84.641 | 84.641 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074186 | 0.074186 | 0.074186 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.64151 | 0.64151 | 0.64151 | 0.0 | 0.75 Other | | 0.05651 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274870 ave 274870 max 274870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274870 Ave neighs/atom = 34.3588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734348510263, Press = -39.037969926927 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36341.264 -36341.264 -36703.418 -36703.418 350.2621 350.2621 160722.86 160722.86 543.64186 543.64186 7000 -36351.521 -36351.521 -36687.332 -36687.332 324.78367 324.78367 160778.55 160778.55 -106.36517 -106.36517 Loop time of 87.6935 on 1 procs for 1000 steps with 8000 atoms Performance: 0.985 ns/day, 24.359 hours/ns, 11.403 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.813 | 86.813 | 86.813 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.135 | 0.135 | 0.135 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6488 | 0.6488 | 0.6488 | 0.0 | 0.74 Other | | 0.09647 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274546 ave 274546 max 274546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274546 Ave neighs/atom = 34.3182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979173888916, Press = -22.4442045641406 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36351.521 -36351.521 -36687.332 -36687.332 324.78367 324.78367 160778.55 160778.55 -106.36517 -106.36517 8000 -36341.859 -36341.859 -36687.131 -36687.131 333.93416 333.93416 160830.23 160830.23 -416.66851 -416.66851 Loop time of 89.5669 on 1 procs for 1000 steps with 8000 atoms Performance: 0.965 ns/day, 24.880 hours/ns, 11.165 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.761 | 88.761 | 88.761 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075848 | 0.075848 | 0.075848 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.65172 | 0.65172 | 0.65172 | 0.0 | 0.73 Other | | 0.07783 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275316 ave 275316 max 275316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275316 Ave neighs/atom = 34.4145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976300495506, Press = -11.3363971687679 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36341.859 -36341.859 -36687.131 -36687.131 333.93416 333.93416 160830.23 160830.23 -416.66851 -416.66851 9000 -36350.535 -36350.535 -36695.731 -36695.731 333.86085 333.86085 160758.46 160758.46 149.60628 149.60628 Loop time of 89.482 on 1 procs for 1000 steps with 8000 atoms Performance: 0.966 ns/day, 24.856 hours/ns, 11.175 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.635 | 88.635 | 88.635 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075525 | 0.075525 | 0.075525 | 0.0 | 0.08 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.65961 | 0.65961 | 0.65961 | 0.0 | 0.74 Other | | 0.1115 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275252 ave 275252 max 275252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275252 Ave neighs/atom = 34.4065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.01949403225, Press = -5.19421734112613 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36350.535 -36350.535 -36695.731 -36695.731 333.86085 333.86085 160758.46 160758.46 149.60628 149.60628 10000 -36347.652 -36347.652 -36700.069 -36700.069 340.84489 340.84489 160801 160801 -73.884771 -73.884771 Loop time of 85.2432 on 1 procs for 1000 steps with 8000 atoms Performance: 1.014 ns/day, 23.679 hours/ns, 11.731 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.53 | 84.53 | 84.53 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12365 | 0.12365 | 0.12365 | 0.0 | 0.15 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.55244 | 0.55244 | 0.55244 | 0.0 | 0.65 Other | | 0.03672 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274826 ave 274826 max 274826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274826 Ave neighs/atom = 34.3533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.102431371935, Press = -4.02257476329524 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36347.652 -36347.652 -36700.069 -36700.069 340.84489 340.84489 160801 160801 -73.884771 -73.884771 11000 -36351.072 -36351.072 -36689.066 -36689.066 326.89505 326.89505 160789.93 160789.93 -112.19714 -112.19714 Loop time of 77.0788 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.411 hours/ns, 12.974 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.259 | 76.259 | 76.259 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097623 | 0.097623 | 0.097623 | 0.0 | 0.13 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.59437 | 0.59437 | 0.59437 | 0.0 | 0.77 Other | | 0.1276 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274800 ave 274800 max 274800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274800 Ave neighs/atom = 34.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927453034299, Press = -4.46127788722018 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36351.072 -36351.072 -36689.066 -36689.066 326.89505 326.89505 160789.93 160789.93 -112.19714 -112.19714 12000 -36354.907 -36354.907 -36695.937 -36695.937 329.83206 329.83206 160770.51 160770.51 -106.47013 -106.47013 Loop time of 80.0309 on 1 procs for 1000 steps with 8000 atoms Performance: 1.080 ns/day, 22.231 hours/ns, 12.495 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.286 | 79.286 | 79.286 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056457 | 0.056457 | 0.056457 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.57131 | 0.57131 | 0.57131 | 0.0 | 0.71 Other | | 0.1171 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274952 ave 274952 max 274952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274952 Ave neighs/atom = 34.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.987243862731, Press = -3.94157022865998 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36354.907 -36354.907 -36695.937 -36695.937 329.83206 329.83206 160770.51 160770.51 -106.47013 -106.47013 13000 -36346.963 -36346.963 -36682.013 -36682.013 324.04709 324.04709 160827.3 160827.3 -421.98336 -421.98336 Loop time of 81.8286 on 1 procs for 1000 steps with 8000 atoms Performance: 1.056 ns/day, 22.730 hours/ns, 12.221 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.941 | 80.941 | 80.941 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15686 | 0.15686 | 0.15686 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.67366 | 0.67366 | 0.67366 | 0.0 | 0.82 Other | | 0.05721 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275100 ave 275100 max 275100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275100 Ave neighs/atom = 34.3875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896052407854, Press = -3.80826189237204 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36346.963 -36346.963 -36682.013 -36682.013 324.04709 324.04709 160827.3 160827.3 -421.98336 -421.98336 14000 -36342.14 -36342.14 -36686.197 -36686.197 332.75877 332.75877 160899.17 160899.17 -802.67743 -802.67743 Loop time of 79.0499 on 1 procs for 1000 steps with 8000 atoms Performance: 1.093 ns/day, 21.958 hours/ns, 12.650 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.165 | 78.165 | 78.165 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11596 | 0.11596 | 0.11596 | 0.0 | 0.15 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.68064 | 0.68064 | 0.68064 | 0.0 | 0.86 Other | | 0.08786 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275326 ave 275326 max 275326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275326 Ave neighs/atom = 34.4158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812952123543, Press = -4.51218509635866 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36342.14 -36342.14 -36686.197 -36686.197 332.75877 332.75877 160899.17 160899.17 -802.67743 -802.67743 15000 -36347.085 -36347.085 -36692.747 -36692.747 334.31169 334.31169 160945.02 160945.02 -1155.6075 -1155.6075 Loop time of 79.6032 on 1 procs for 1000 steps with 8000 atoms Performance: 1.085 ns/day, 22.112 hours/ns, 12.562 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.82 | 78.82 | 78.82 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 0.13 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.62947 | 0.62947 | 0.62947 | 0.0 | 0.79 Other | | 0.0469 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274816 ave 274816 max 274816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274816 Ave neighs/atom = 34.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.967032632292, Press = -2.83395018958404 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36347.085 -36347.085 -36692.747 -36692.747 334.31169 334.31169 160945.02 160945.02 -1155.6075 -1155.6075 16000 -36349.177 -36349.177 -36693.666 -36693.666 333.17671 333.17671 160849.17 160849.17 -431.06823 -431.06823 Loop time of 79.2626 on 1 procs for 1000 steps with 8000 atoms Performance: 1.090 ns/day, 22.017 hours/ns, 12.616 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.496 | 78.496 | 78.496 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095874 | 0.095874 | 0.095874 | 0.0 | 0.12 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.61396 | 0.61396 | 0.61396 | 0.0 | 0.77 Other | | 0.05668 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274756 ave 274756 max 274756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274756 Ave neighs/atom = 34.3445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944053366136, Press = -1.79925703126766 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36349.177 -36349.177 -36693.666 -36693.666 333.17671 333.17671 160849.17 160849.17 -431.06823 -431.06823 17000 -36349.38 -36349.38 -36694.13 -36694.13 333.43019 333.43019 160810.37 160810.37 -169.27902 -169.27902 Loop time of 79.5662 on 1 procs for 1000 steps with 8000 atoms Performance: 1.086 ns/day, 22.102 hours/ns, 12.568 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.899 | 78.899 | 78.899 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076061 | 0.076061 | 0.076061 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.53335 | 0.53335 | 0.53335 | 0.0 | 0.67 Other | | 0.05749 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274840 ave 274840 max 274840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274840 Ave neighs/atom = 34.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.003593820102, Press = -2.12686364299113 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36349.38 -36349.38 -36694.13 -36694.13 333.43019 333.43019 160810.37 160810.37 -169.27902 -169.27902 18000 -36348.345 -36348.345 -36689.738 -36689.738 330.18247 330.18247 160821.39 160821.39 -345.87527 -345.87527 Loop time of 72.4428 on 1 procs for 1000 steps with 8000 atoms Performance: 1.193 ns/day, 20.123 hours/ns, 13.804 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.737 | 71.737 | 71.737 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096761 | 0.096761 | 0.096761 | 0.0 | 0.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.53492 | 0.53492 | 0.53492 | 0.0 | 0.74 Other | | 0.07364 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274862 ave 274862 max 274862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274862 Ave neighs/atom = 34.3578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.023492449017, Press = -1.87753404154022 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36348.345 -36348.345 -36689.738 -36689.738 330.18247 330.18247 160821.39 160821.39 -345.87527 -345.87527 19000 -36346.914 -36346.914 -36693.994 -36693.994 335.68332 335.68332 160816.32 160816.32 -237.13803 -237.13803 Loop time of 75.0097 on 1 procs for 1000 steps with 8000 atoms Performance: 1.152 ns/day, 20.836 hours/ns, 13.332 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.374 | 74.374 | 74.374 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055634 | 0.055634 | 0.055634 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48325 | 0.48325 | 0.48325 | 0.0 | 0.64 Other | | 0.09713 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275012 ave 275012 max 275012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275012 Ave neighs/atom = 34.3765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041771828626, Press = -1.23564799167972 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36346.914 -36346.914 -36693.994 -36693.994 335.68332 335.68332 160816.32 160816.32 -237.13803 -237.13803 20000 -36342.138 -36342.138 -36684.844 -36684.844 331.45345 331.45345 160876.42 160876.42 -688.70436 -688.70436 Loop time of 91.9514 on 1 procs for 1000 steps with 8000 atoms Performance: 0.940 ns/day, 25.542 hours/ns, 10.875 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.014 | 91.014 | 91.014 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09387 | 0.09387 | 0.09387 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.72716 | 0.72716 | 0.72716 | 0.0 | 0.79 Other | | 0.1162 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274852 ave 274852 max 274852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274852 Ave neighs/atom = 34.3565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097109395701, Press = -2.20128337522085 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36342.138 -36342.138 -36684.844 -36684.844 331.45345 331.45345 160876.42 160876.42 -688.70436 -688.70436 21000 -36351.199 -36351.199 -36696.806 -36696.806 334.25799 334.25799 160960.61 160960.61 -1225.7367 -1225.7367 Loop time of 93.1409 on 1 procs for 1000 steps with 8000 atoms Performance: 0.928 ns/day, 25.872 hours/ns, 10.736 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.183 | 92.183 | 92.183 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15531 | 0.15531 | 0.15531 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.74618 | 0.74618 | 0.74618 | 0.0 | 0.80 Other | | 0.05662 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275092 ave 275092 max 275092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275092 Ave neighs/atom = 34.3865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158176832027, Press = -2.0003131891386 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36351.199 -36351.199 -36696.806 -36696.806 334.25799 334.25799 160960.61 160960.61 -1225.7367 -1225.7367 22000 -36336.246 -36336.246 -36690.054 -36690.054 342.19029 342.19029 160919.5 160919.5 -843.79274 -843.79274 Loop time of 90.1046 on 1 procs for 1000 steps with 8000 atoms Performance: 0.959 ns/day, 25.029 hours/ns, 11.098 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.15 | 89.15 | 89.15 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095513 | 0.095513 | 0.095513 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.78233 | 0.78233 | 0.78233 | 0.0 | 0.87 Other | | 0.07683 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274822 ave 274822 max 274822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274822 Ave neighs/atom = 34.3528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.198937196376, Press = -0.949283379933445 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36336.246 -36336.246 -36690.054 -36690.054 342.19029 342.19029 160919.5 160919.5 -843.79274 -843.79274 23000 -36350.649 -36350.649 -36704.893 -36704.893 342.61167 342.61167 160821.36 160821.36 -187.6883 -187.6883 Loop time of 89.1374 on 1 procs for 1000 steps with 8000 atoms Performance: 0.969 ns/day, 24.760 hours/ns, 11.219 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.19 | 88.19 | 88.19 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.74132 | 0.74132 | 0.74132 | 0.0 | 0.83 Other | | 0.09712 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274718 ave 274718 max 274718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274718 Ave neighs/atom = 34.3398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.269096428554, Press = -0.669470751127027 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36350.649 -36350.649 -36704.893 -36704.893 342.61167 342.61167 160821.36 160821.36 -187.6883 -187.6883 24000 -36347.594 -36347.594 -36688.339 -36688.339 329.55658 329.55658 160775.66 160775.66 -11.400828 -11.400828 Loop time of 87.7282 on 1 procs for 1000 steps with 8000 atoms Performance: 0.985 ns/day, 24.369 hours/ns, 11.399 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.949 | 86.949 | 86.949 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094309 | 0.094309 | 0.094309 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.62778 | 0.62778 | 0.62778 | 0.0 | 0.72 Other | | 0.05696 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274492 ave 274492 max 274492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274492 Ave neighs/atom = 34.3115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.244490999815, Press = -0.594015980918443 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36347.594 -36347.594 -36688.339 -36688.339 329.55658 329.55658 160775.66 160775.66 -11.400828 -11.400828 25000 -36351.031 -36351.031 -36695.746 -36695.746 333.39614 333.39614 160789.7 160789.7 -110.55155 -110.55155 Loop time of 88.3089 on 1 procs for 1000 steps with 8000 atoms Performance: 0.978 ns/day, 24.530 hours/ns, 11.324 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.58 | 87.58 | 87.58 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094826 | 0.094826 | 0.094826 | 0.0 | 0.11 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.57788 | 0.57788 | 0.57788 | 0.0 | 0.65 Other | | 0.05611 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275220 ave 275220 max 275220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275220 Ave neighs/atom = 34.4025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.154764718245, Press = -0.968139290957575 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36351.031 -36351.031 -36695.746 -36695.746 333.39614 333.39614 160789.7 160789.7 -110.55155 -110.55155 26000 -36344.654 -36344.654 -36691.027 -36691.027 334.99916 334.99916 160829.07 160829.07 -340.85725 -340.85725 Loop time of 90.7222 on 1 procs for 1000 steps with 8000 atoms Performance: 0.952 ns/day, 25.201 hours/ns, 11.023 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.742 | 89.742 | 89.742 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11479 | 0.11479 | 0.11479 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.80854 | 0.80854 | 0.80854 | 0.0 | 0.89 Other | | 0.05643 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274880 ave 274880 max 274880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274880 Ave neighs/atom = 34.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.11361105283, Press = -1.02996476004532 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36344.654 -36344.654 -36691.027 -36691.027 334.99916 334.99916 160829.07 160829.07 -340.85725 -340.85725 27000 -36352.428 -36352.428 -36689.737 -36689.737 326.23268 326.23268 160839.63 160839.63 -490.85611 -490.85611 Loop time of 89.4064 on 1 procs for 1000 steps with 8000 atoms Performance: 0.966 ns/day, 24.835 hours/ns, 11.185 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.512 | 88.512 | 88.512 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10528 | 0.10528 | 0.10528 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.67402 | 0.67402 | 0.67402 | 0.0 | 0.75 Other | | 0.1148 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275090 ave 275090 max 275090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275090 Ave neighs/atom = 34.3862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.075856151249, Press = -0.792473514243169 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36352.428 -36352.428 -36689.737 -36689.737 326.23268 326.23268 160839.63 160839.63 -490.85611 -490.85611 28000 -36345.25 -36345.25 -36691.161 -36691.161 334.55259 334.55259 160888.56 160888.56 -694.98412 -694.98412 Loop time of 83.149 on 1 procs for 1000 steps with 8000 atoms Performance: 1.039 ns/day, 23.097 hours/ns, 12.027 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.276 | 82.276 | 82.276 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.68088 | 0.68088 | 0.68088 | 0.0 | 0.82 Other | | 0.07666 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275100 ave 275100 max 275100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275100 Ave neighs/atom = 34.3875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.018982660238, Press = -0.797244966202133 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36345.25 -36345.25 -36691.161 -36691.161 334.55259 334.55259 160888.56 160888.56 -694.98412 -694.98412 29000 -36346.737 -36346.737 -36694.021 -36694.021 335.88019 335.88019 160963.21 160963.21 -1181.2161 -1181.2161 Loop time of 82.1465 on 1 procs for 1000 steps with 8000 atoms Performance: 1.052 ns/day, 22.818 hours/ns, 12.173 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.266 | 81.266 | 81.266 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.629 | 0.629 | 0.629 | 0.0 | 0.77 Other | | 0.09657 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274800 ave 274800 max 274800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274800 Ave neighs/atom = 34.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031534921522, Press = -0.584889670014101 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36346.737 -36346.737 -36694.021 -36694.021 335.88019 335.88019 160963.21 160963.21 -1181.2161 -1181.2161 30000 -36354.382 -36354.382 -36691.507 -36691.507 326.0548 326.0548 160894.64 160894.64 -896.1308 -896.1308 Loop time of 95.8696 on 1 procs for 1000 steps with 8000 atoms Performance: 0.901 ns/day, 26.630 hours/ns, 10.431 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.995 | 94.995 | 94.995 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074127 | 0.074127 | 0.074127 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.74522 | 0.74522 | 0.74522 | 0.0 | 0.78 Other | | 0.05556 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274664 ave 274664 max 274664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274664 Ave neighs/atom = 34.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056600182504, Press = -0.229177167833967 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36354.382 -36354.382 -36691.507 -36691.507 326.0548 326.0548 160894.64 160894.64 -896.1308 -896.1308 31000 -36342.849 -36342.849 -36689.178 -36689.178 334.9564 334.9564 160809.63 160809.63 -186.72007 -186.72007 Loop time of 95.433 on 1 procs for 1000 steps with 8000 atoms Performance: 0.905 ns/day, 26.509 hours/ns, 10.479 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.508 | 94.508 | 94.508 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0933 | 0.0933 | 0.0933 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.73613 | 0.73613 | 0.73613 | 0.0 | 0.77 Other | | 0.09574 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275128 ave 275128 max 275128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275128 Ave neighs/atom = 34.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991364362502, Press = -0.444020425894708 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36342.849 -36342.849 -36689.178 -36689.178 334.9564 334.9564 160809.63 160809.63 -186.72007 -186.72007 32000 -36354.749 -36354.749 -36693.359 -36693.359 327.49015 327.49015 160824.23 160824.23 -337.78653 -337.78653 Loop time of 96.7514 on 1 procs for 1000 steps with 8000 atoms Performance: 0.893 ns/day, 26.875 hours/ns, 10.336 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.856 | 95.856 | 95.856 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.64594 | 0.64594 | 0.64594 | 0.0 | 0.67 Other | | 0.09576 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274924 ave 274924 max 274924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274924 Ave neighs/atom = 34.3655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.975969805984, Press = -0.627348014093168 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36354.749 -36354.749 -36693.359 -36693.359 327.49015 327.49015 160824.23 160824.23 -337.78653 -337.78653 33000 -36343.758 -36343.758 -36695.435 -36695.435 340.12908 340.12908 160804.13 160804.13 -82.815216 -82.815216 Loop time of 97.9437 on 1 procs for 1000 steps with 8000 atoms Performance: 0.882 ns/day, 27.207 hours/ns, 10.210 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.997 | 96.997 | 96.997 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15408 | 0.15408 | 0.15408 | 0.0 | 0.16 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.67638 | 0.67638 | 0.67638 | 0.0 | 0.69 Other | | 0.1159 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274862 ave 274862 max 274862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274862 Ave neighs/atom = 34.3578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938023596916, Press = -0.351607788047335 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36343.758 -36343.758 -36695.435 -36695.435 340.12908 340.12908 160804.13 160804.13 -82.815216 -82.815216 34000 -36345.893 -36345.893 -36684.284 -36684.284 327.27983 327.27983 160781.12 160781.12 -111.67334 -111.67334 Loop time of 96.8284 on 1 procs for 1000 steps with 8000 atoms Performance: 0.892 ns/day, 26.897 hours/ns, 10.328 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.904 | 95.904 | 95.904 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073437 | 0.073437 | 0.073437 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.71505 | 0.71505 | 0.71505 | 0.0 | 0.74 Other | | 0.136 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274652 ave 274652 max 274652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274652 Ave neighs/atom = 34.3315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921338988363, Press = -0.551960457594116 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36345.893 -36345.893 -36684.284 -36684.284 327.27983 327.27983 160781.12 160781.12 -111.67334 -111.67334 35000 -36347.014 -36347.014 -36693.739 -36693.739 335.33897 335.33897 160813.03 160813.03 -215.21873 -215.21873 Loop time of 95.4626 on 1 procs for 1000 steps with 8000 atoms Performance: 0.905 ns/day, 26.517 hours/ns, 10.475 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.507 | 94.507 | 94.507 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.7859 | 0.7859 | 0.7859 | 0.0 | 0.82 Other | | 0.05578 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275186 ave 275186 max 275186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275186 Ave neighs/atom = 34.3982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93644644122, Press = -0.513937314608886 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36347.014 -36347.014 -36693.739 -36693.739 335.33897 335.33897 160813.03 160813.03 -215.21873 -215.21873 36000 -36340.36 -36340.36 -36682.033 -36682.033 330.45261 330.45261 160890.28 160890.28 -792.77249 -792.77249 Loop time of 97.4904 on 1 procs for 1000 steps with 8000 atoms Performance: 0.886 ns/day, 27.081 hours/ns, 10.257 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.459 | 96.459 | 96.459 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11354 | 0.11354 | 0.11354 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.82141 | 0.82141 | 0.82141 | 0.0 | 0.84 Other | | 0.09604 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274832 ave 274832 max 274832 istogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274620 Ave neighs/atom = 34.3275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.205752353439, Press = -1.97243710886896 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36390.623 -36390.623 -36715.353 -36715.353 314.06679 314.06679 160694.56 160694.56 296.51325 296.51325 37000 -36395.401 -36395.401 -36719.268 -36719.268 313.23224 313.23224 160604.92 160604.92 955.51003 955.51003 Loop time of 96.4819 on 1 procs for 1000 steps with 8000 atoms Performance: 0.896 ns/day, 26.801 hours/ns, 10.365 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.447 | 95.447 | 95.447 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21404 | 0.21404 | 0.21404 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.74544 | 0.74544 | 0.74544 | 0.0 | 0.77 Other | | 0.07584 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274708 ave 274708 max 274708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274708 Ave neighs/atom = 34.3385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.206225311199, Press = -1.09196353606695 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36395.401 -36395.401 -36719.268 -36719.268 313.23224 313.23224 160604.92 160604.92 955.51003 955.51003 38000 -36389.457 -36389.457 -36711.643 -36711.643 311.60625 311.60625 160674.39 160674.39 455.25476 455.25476 Loop time of 92.9545 on 1 procs for 1000 steps with 8000 atoms Performance: 0.929 ns/day, 25.821 hours/ns, 10.758 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.017 | 92.017 | 92.017 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17458 | 0.17458 | 0.17458 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6278 | 0.6278 | 0.6278 | 0.0 | 0.68 Other | | 0.1346 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274500 ave 274500 max 274500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274500 Ave neighs/atom = 34.3125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.187737645528, Press = -0.482972842023531 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36389.457 -36389.457 -36711.643 -36711.643 311.60625 311.60625 160674.39 160674.39 455.25476 455.25476 39000 -36400.165 -36400.165 -36716.296 -36716.296 305.75061 305.75061 160752 160752 -139.76879 -139.76879 Loop time of 91.4056 on 1 procs for 1000 steps with 8000 atoms Performance: 0.945 ns/day, 25.390 hours/ns, 10.940 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.585 | 90.585 | 90.585 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094887 | 0.094887 | 0.094887 | 0.0 | 0.10 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.66794 | 0.66794 | 0.66794 | 0.0 | 0.73 Other | | 0.05731 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274712 ave 274712 max 274712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274712 Ave neighs/atom = 34.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.128395115128, Press = -0.398795154946056 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36400.165 -36400.165 -36716.296 -36716.296 305.75061 305.75061 160752 160752 -139.76879 -139.76879 40000 -36388.125 -36388.125 -36713.13 -36713.13 314.33263 314.33263 160800.08 160800.08 -413.29603 -413.29603 Loop time of 90.2603 on 1 procs for 1000 steps with 8000 atoms Performance: 0.957 ns/day, 25.072 hours/ns, 11.079 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.481 | 89.481 | 89.481 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.54865 | 0.54865 | 0.54865 | 0.0 | 0.61 Other | | 0.09635 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274754 ave 274754 max 274754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274754 Ave neighs/atom = 34.3443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1212260415, Press = -0.756945305070817 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36388.125 -36388.125 -36713.13 -36713.13 314.33263 314.33263 160800.08 160800.08 -413.29603 -413.29603 41000 -36391.863 -36391.863 -36716.077 -36716.077 313.56729 313.56729 160768.94 160768.94 -165.20331 -165.20331 Loop time of 84.7048 on 1 procs for 1000 steps with 8000 atoms Performance: 1.020 ns/day, 23.529 hours/ns, 11.806 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.938 | 83.938 | 83.938 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11471 | 0.11471 | 0.11471 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.60496 | 0.60496 | 0.60496 | 0.0 | 0.71 Other | | 0.04731 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274614 ave 274614 max 274614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274614 Ave neighs/atom = 34.3267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098310975615, Press = -0.946241074315644 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36391.863 -36391.863 -36716.077 -36716.077 313.56729 313.56729 160768.94 160768.94 -165.20331 -165.20331 42000 -36387.195 -36387.195 -36714.128 -36714.128 316.19696 316.19696 160714.39 160714.39 197.08552 197.08552 Loop time of 82.4993 on 1 procs for 1000 steps with 8000 atoms Performance: 1.047 ns/day, 22.916 hours/ns, 12.121 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.605 | 81.605 | 81.605 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13388 | 0.13388 | 0.13388 | 0.0 | 0.16 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.70338 | 0.70338 | 0.70338 | 0.0 | 0.85 Other | | 0.05676 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274608 ave 274608 max 274608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274608 Ave neighs/atom = 34.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096910076092, Press = -0.79106469938237 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36387.195 -36387.195 -36714.128 -36714.128 316.19696 316.19696 160714.39 160714.39 197.08552 197.08552 43000 -36393.761 -36393.761 -36713.935 -36713.935 309.66025 309.66025 160658.91 160658.91 499.78161 499.78161 Loop time of 80.4522 on 1 procs for 1000 steps with 8000 atoms Performance: 1.074 ns/day, 22.348 hours/ns, 12.430 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.699 | 79.699 | 79.699 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.56792 | 0.56792 | 0.56792 | 0.0 | 0.71 Other | | 0.05674 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274670 ave 274670 max 274670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274670 Ave neighs/atom = 34.3338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.063447485617, Press = -0.967135181977864 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36393.761 -36393.761 -36713.935 -36713.935 309.66025 309.66025 160658.91 160658.91 499.78161 499.78161 44000 -36385.261 -36385.261 -36706.973 -36706.973 311.14719 311.14719 160659.29 160659.29 540.43804 540.43804 Loop time of 86.4811 on 1 procs for 1000 steps with 8000 atoms Performance: 0.999 ns/day, 24.023 hours/ns, 11.563 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.472 | 85.472 | 85.472 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.83912 | 0.83912 | 0.83912 | 0.0 | 0.97 Other | | 0.05607 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274872 ave 274872 max 274872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274872 Ave neighs/atom = 34.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.052510121911, Press = -0.486780191255281 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36385.261 -36385.261 -36706.973 -36706.973 311.14719 311.14719 160659.29 160659.29 540.43804 540.43804 45000 -36397.932 -36397.932 -36715.344 -36715.344 306.9893 306.9893 160757.28 160757.28 -198.28898 -198.28898 Loop time of 95.121 on 1 procs for 1000 steps with 8000 atoms Performance: 0.908 ns/day, 26.423 hours/ns, 10.513 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.158 | 94.158 | 94.158 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16419 | 0.16419 | 0.16419 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.74322 | 0.74322 | 0.74322 | 0.0 | 0.78 Other | | 0.05593 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275006 ave 275006 max 275006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275006 Ave neighs/atom = 34.3757 Neighbor list builds = 0 Dangerous builds = 0 160742.257909918 LAMMPS calculation completed = -0.161808460495125 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36433.796 -36433.796 -36738.211 -36738.211 294.4189 294.4189 160786.1 160786.1 -512.98407 -512.98407 46000 -36427.924 -36427.924 -36733.776 -36733.776 295.8086 295.8086 160665.15 160665.15 324.07387 324.07387 Loop time of 92.9093 on 1 procs for 1000 steps with 8000 atoms Performance: 0.930 ns/day, 25.808 hours/ns, 10.763 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.103 | 92.103 | 92.103 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073586 | 0.073586 | 0.073586 | 0.0 | 0.08 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.69772 | 0.69772 | 0.69772 | 0.0 | 0.75 Other | | 0.03542 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274064 ave 274064 max 274064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274064 Ave neighs/atom = 34.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899131613634, Press = -1.2188122028895 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36427.924 -36427.924 -36733.776 -36733.776 295.8086 295.8086 160665.15 160665.15 324.07387 324.07387 47000 -36434.509 -36434.509 -36734.49 -36734.49 290.13055 290.13055 160596.04 160596.04 737.35988 737.35988 Loop time of 87.0764 on 1 procs for 1000 steps with 8000 atoms Performance: 0.992 ns/day, 24.188 hours/ns, 11.484 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.189 | 86.189 | 86.189 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074309 | 0.074309 | 0.074309 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.69698 | 0.69698 | 0.69698 | 0.0 | 0.80 Other | | 0.1156 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274288 ave 274288 max 274288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274288 Ave neighs/atom = 34.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904626505408, Press = 0.233283851232341 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36434.509 -36434.509 -36734.49 -36734.49 290.13055 290.13055 160596.04 160596.04 737.35988 737.35988 48000 -36429.73 -36429.73 -36729.252 -36729.252 289.68698 289.68698 160811.64 160811.64 -748.5257 -748.5257 Loop time of 87.503 on 1 procs for 1000 steps with 8000 atoms Performance: 0.987 ns/day, 24.306 hours/ns, 11.428 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.616 | 86.616 | 86.616 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15496 | 0.15496 | 0.15496 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.63645 | 0.63645 | 0.63645 | 0.0 | 0.73 Other | | 0.09579 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274446 ave 274446 max 274446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274446 Ave neighs/atom = 34.3058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890106098434, Press = -0.359778916207267 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36429.73 -36429.73 -36729.252 -36729.252 289.68698 289.68698 160811.64 160811.64 -748.5257 -748.5257 49000 -36431.074 -36431.074 -36735.877 -36735.877 294.79421 294.79421 160638.94 160638.94 479.88788 479.88788 Loop time of 84.133 on 1 procs for 1000 steps with 8000 atoms Performance: 1.027 ns/day, 23.370 hours/ns, 11.886 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.345 | 83.345 | 83.345 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15551 | 0.15551 | 0.15551 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.59607 | 0.59607 | 0.59607 | 0.0 | 0.71 Other | | 0.03608 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274388 ave 274388 max 274388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274388 Ave neighs/atom = 34.2985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889215341239, Press = -0.366477655525241 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36431.074 -36431.074 -36735.877 -36735.877 294.79421 294.79421 160638.94 160638.94 479.88788 479.88788 50000 -36433.712 -36433.712 -36734.702 -36734.702 291.10636 291.10636 160703 160703 22.579626 22.579626 Loop time of 80.3265 on 1 procs for 1000 steps with 8000 atoms Performance: 1.076 ns/day, 22.313 hours/ns, 12.449 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.491 | 79.491 | 79.491 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076177 | 0.076177 | 0.076177 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.68198 | 0.68198 | 0.68198 | 0.0 | 0.85 Other | | 0.07697 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274214 ave 274214 max 274214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274214 Ave neighs/atom = 34.2767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904318661928, Press = 0.0471520256556253 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36433.712 -36433.712 -36734.702 -36734.702 291.10636 291.10636 160703 160703 22.579626 22.579626 51000 -36424.568 -36424.568 -36732.239 -36732.239 297.56849 297.56849 160849.37 160849.37 -945.90254 -945.90254 Loop time of 80.7629 on 1 procs for 1000 steps with 8000 atoms Performance: 1.070 ns/day, 22.434 hours/ns, 12.382 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.904 | 79.904 | 79.904 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096598 | 0.096598 | 0.096598 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.68438 | 0.68438 | 0.68438 | 0.0 | 0.85 Other | | 0.07753 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274270 ave 274270 max 274270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274270 Ave neighs/atom = 34.2837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919902290968, Press = -0.698568398740867 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36424.568 -36424.568 -36732.239 -36732.239 297.56849 297.56849 160849.37 160849.37 -945.90254 -945.90254 52000 -36440.006 -36440.006 -36741.398 -36741.398 291.49437 291.49437 160462.11 160462.11 1632.5827 1632.5827 Loop time of 80.4274 on 1 procs for 1000 steps with 8000 atoms Performance: 1.074 ns/day, 22.341 hours/ns, 12.434 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.746 | 79.746 | 79.746 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055366 | 0.055366 | 0.055366 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.5699 | 0.5699 | 0.5699 | 0.0 | 0.71 Other | | 0.05635 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274272 ave 274272 max 274272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274272 Ave neighs/atom = 34.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914089135275, Press = -0.391800701601633 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36440.006 -36440.006 -36741.398 -36741.398 291.49437 291.49437 160462.11 160462.11 1632.5827 1632.5827 53000 -36428.461 -36428.461 -36729.824 -36729.824 291.46742 291.46742 160754.31 160754.31 -329.7796 -329.7796 Loop time of 95.5685 on 1 procs for 1000 steps with 8000 atoms Performance: 0.904 ns/day, 26.547 hours/ns, 10.464 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.474 | 94.474 | 94.474 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.84423 | 0.84423 | 0.84423 | 0.0 | 0.88 Other | | 0.09569 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274324 ave 274324 max 274324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274324 Ave neighs/atom = 34.2905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899324642176, Press = -0.0569954051909054 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36428.461 -36428.461 -36729.824 -36729.824 291.46742 291.46742 160754.31 160754.31 -329.7796 -329.7796 54000 -36431.428 -36431.428 -36734.724 -36734.724 293.33599 293.33599 160759.5 160759.5 -317.40122 -317.40122 Loop time of 92.2571 on 1 procs for 1000 steps with 8000 atoms Performance: 0.937 ns/day, 25.627 hours/ns, 10.839 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.309 | 91.309 | 91.309 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.65751 | 0.65751 | 0.65751 | 0.0 | 0.71 Other | | 0.1559 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274368 ave 274368 max 274368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274368 Ave neighs/atom = 34.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889442996802, Press = -0.480277359678598 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36431.428 -36431.428 -36734.724 -36734.724 293.33599 293.33599 160759.5 160759.5 -317.40122 -317.40122 55000 -36427.114 -36427.114 -36730.936 -36730.936 293.84513 293.84513 160592.84 160592.84 796.01687 796.01687 Loop time of 88.3834 on 1 procs for 1000 steps with 8000 atoms Performance: 0.978 ns/day, 24.551 hours/ns, 11.314 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.385 | 87.385 | 87.385 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13492 | 0.13492 | 0.13492 | 0.0 | 0.15 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.78759 | 0.78759 | 0.78759 | 0.0 | 0.89 Other | | 0.07621 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274176 ave 274176 max 274176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274176 Ave neighs/atom = 34.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92034760496, Press = -0.20194180026953 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36427.114 -36427.114 -36730.936 -36730.936 293.84513 293.84513 160592.84 160592.84 796.01687 796.01687 56000 -36430.609 -36430.609 -36732.114 -36732.114 291.60413 291.60413 160821.02 160821.02 -752.12016 -752.12016 Loop time of 87.2658 on 1 procs for 1000 steps with 8000 atoms Performance: 0.990 ns/day, 24.241 hours/ns, 11.459 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.576 | 86.576 | 86.576 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08474 | 0.08474 | 0.08474 | 0.0 | 0.10 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.5489 | 0.5489 | 0.5489 | 0.0 | 0.63 Other | | 0.05591 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274288 ave 274288 max 274288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274288 Ave neighs/atom = 34.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937941929343, Press = -0.000114424071450672 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36430.609 -36430.609 -36732.114 -36732.114 291.60413 291.60413 160821.02 160821.02 -752.12016 -752.12016 57000 -36430.179 -36430.179 -36735.625 -36735.625 295.41587 295.41587 160725.04 160725.04 -104.98161 -104.98161 Loop time of 85.9164 on 1 procs for 1000 steps with 8000 atoms Performance: 1.006 ns/day, 23.866 hours/ns, 11.639 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.967 | 84.967 | 84.967 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.69587 | 0.69587 | 0.69587 | 0.0 | 0.81 Other | | 0.139 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274312 ave 274312 max 274312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274312 Ave neighs/atom = 34.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.968855830418, Press = -0.6103203637719 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36430.179 -36430.179 -36735.625 -36735.625 295.41587 295.41587 160725.04 160725.04 -104.98161 -104.98161 58000 -36427.335 -36427.335 -36732.49 -36732.49 295.135 295.135 160606.88 160606.88 685.06074 685.06074 Loop time of 83.8476 on 1 procs for 1000 steps with 8000 atoms Performance: 1.030 ns/day, 23.291 hours/ns, 11.926 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.877 | 82.877 | 82.877 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.18 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.78004 | 0.78004 | 0.78004 | 0.0 | 0.93 Other | | 0.03592 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274400 ave 274400 max 274400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274400 Ave neighs/atom = 34.3 Neighbor list builds = 0 Dangerous builds = 0 160706.904127933 LAMMPS calculation completed