LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 # For Simulator : LAMMPS 15 May 2015 # Running on : LAMMPS 19 Mar 2020 # Lattice spacing in x,y,z = 3.45225 3.45225 3.45225 Created orthogonal box = (0 0 0) to (34.5225 34.5225 34.5225) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000392914 secs Initial system volume: 41144.1451552659 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.94 | 10.94 | 10.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3208.5132 -3208.5132 -3294.5961 -3294.5961 333.15 333.15 41144.145 41144.145 2234.7436 2234.7436 1000 -3115.9749 -3115.9749 -3202.5171 -3202.5171 334.92742 334.92742 43109.453 43109.453 275.24275 275.24275 Loop time of 54.9174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.573 ns/day, 15.255 hours/ns, 18.209 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.398 | 54.398 | 54.398 | 0.0 | 99.05 Neigh | 0.26257 | 0.26257 | 0.26257 | 0.0 | 0.48 Comm | 0.036127 | 0.036127 | 0.036127 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17145 | 0.17145 | 0.17145 | 0.0 | 0.31 Other | | 0.04885 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59596 ave 59596 max 59596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119192 ave 119192 max 119192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119192 Ave neighs/atom = 59.596 Neighbor list builds = 22 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) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3115.9749 -3115.9749 -3202.5171 -3202.5171 334.92742 334.92742 43109.453 43109.453 275.24275 275.24275 2000 -3123.397 -3123.397 -3210.3629 -3210.3629 336.56691 336.56691 43072.702 43072.702 39.287847 39.287847 Loop time of 51.4522 on 1 procs for 1000 steps with 2000 atoms Performance: 1.679 ns/day, 14.292 hours/ns, 19.436 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 | 50.8 | 50.8 | 50.8 | 0.0 | 98.73 Neigh | 0.35137 | 0.35137 | 0.35137 | 0.0 | 0.68 Comm | 0.077022 | 0.077022 | 0.077022 | 0.0 | 0.15 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20184 | 0.20184 | 0.20184 | 0.0 | 0.39 Other | | 0.02156 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119076 ave 119076 max 119076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119076 Ave neighs/atom = 59.538 Neighbor list builds = 25 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) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3123.397 -3123.397 -3210.3629 -3210.3629 336.56691 336.56691 43072.702 43072.702 39.287847 39.287847 3000 -3117.8264 -3117.8264 -3203.5085 -3203.5085 331.5984 331.5984 43302.518 43302.518 -282.3152 -282.3152 Loop time of 51.591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.675 ns/day, 14.331 hours/ns, 19.383 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.103 | 51.103 | 51.103 | 0.0 | 99.05 Neigh | 0.27299 | 0.27299 | 0.27299 | 0.0 | 0.53 Comm | 0.044157 | 0.044157 | 0.044157 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.31 Other | | 0.009612 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118872 ave 118872 max 118872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118872 Ave neighs/atom = 59.436 Neighbor list builds = 24 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) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3117.8264 -3117.8264 -3203.5085 -3203.5085 331.5984 331.5984 43302.518 43302.518 -282.3152 -282.3152 4000 -3123.0163 -3123.0163 -3207.8025 -3207.8025 328.13122 328.13122 43100.114 43100.114 22.073438 22.073438 Loop time of 51.7099 on 1 procs for 1000 steps with 2000 atoms Performance: 1.671 ns/day, 14.364 hours/ns, 19.339 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.277 | 51.277 | 51.277 | 0.0 | 99.16 Neigh | 0.22774 | 0.22774 | 0.22774 | 0.0 | 0.44 Comm | 0.022064 | 0.022064 | 0.022064 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17421 | 0.17421 | 0.17421 | 0.0 | 0.34 Other | | 0.00868 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59575 ave 59575 max 59575 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119150 ave 119150 max 119150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119150 Ave neighs/atom = 59.575 Neighbor list builds = 24 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) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3123.0163 -3123.0163 -3207.8025 -3207.8025 328.13122 328.13122 43100.114 43100.114 22.073438 22.073438 5000 -3117.1853 -3117.1853 -3203.4617 -3203.4617 333.89868 333.89868 43239.796 43239.796 -119.77482 -119.77482 Loop time of 50.2967 on 1 procs for 1000 steps with 2000 atoms Performance: 1.718 ns/day, 13.971 hours/ns, 19.882 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 | 49.678 | 49.678 | 49.678 | 0.0 | 98.77 Neigh | 0.29348 | 0.29348 | 0.29348 | 0.0 | 0.58 Comm | 0.093782 | 0.093782 | 0.093782 | 0.0 | 0.19 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.22252 | 0.22252 | 0.22252 | 0.0 | 0.44 Other | | 0.008547 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152 ave 3152 max 3152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118956 ave 118956 max 118956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118956 Ave neighs/atom = 59.478 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.101344713887, Press = -83.4939600387529 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3117.1853 -3117.1853 -3203.4617 -3203.4617 333.89868 333.89868 43239.796 43239.796 -119.77482 -119.77482 6000 -3120.5669 -3120.5669 -3207.2333 -3207.2333 335.40794 335.40794 43025.419 43025.419 320.93276 320.93276 Loop time of 49.6615 on 1 procs for 1000 steps with 2000 atoms Performance: 1.740 ns/day, 13.795 hours/ns, 20.136 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 | 49.145 | 49.145 | 49.145 | 0.0 | 98.96 Neigh | 0.27892 | 0.27892 | 0.27892 | 0.0 | 0.56 Comm | 0.049139 | 0.049139 | 0.049139 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.31 Other | | 0.03565 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119116 ave 119116 max 119116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119116 Ave neighs/atom = 59.558 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 335.380656829813, Press = -1.54416252845804 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3120.5669 -3120.5669 -3207.2333 -3207.2333 335.40794 335.40794 43025.419 43025.419 320.93276 320.93276 7000 -3117.5873 -3117.5873 -3206.0734 -3206.0734 342.45042 342.45042 43317.468 43317.468 -408.02991 -408.02991 Loop time of 47.6749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.812 ns/day, 13.243 hours/ns, 20.975 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.223 | 47.223 | 47.223 | 0.0 | 99.05 Neigh | 0.20986 | 0.20986 | 0.20986 | 0.0 | 0.44 Comm | 0.053285 | 0.053285 | 0.053285 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17599 | 0.17599 | 0.17599 | 0.0 | 0.37 Other | | 0.01261 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59454 ave 59454 max 59454 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118908 ave 118908 max 118908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118908 Ave neighs/atom = 59.454 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 334.437976700033, Press = 3.62192392990139 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3117.5873 -3117.5873 -3206.0734 -3206.0734 342.45042 342.45042 43317.468 43317.468 -408.02991 -408.02991 8000 -3121.2316 -3121.2316 -3205.2657 -3205.2657 325.22034 325.22034 43268.33 43268.33 -342.00756 -342.00756 Loop time of 46.588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.941 hours/ns, 21.465 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.146 | 46.146 | 46.146 | 0.0 | 99.05 Neigh | 0.24288 | 0.24288 | 0.24288 | 0.0 | 0.52 Comm | 0.048378 | 0.048378 | 0.048378 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.30 Other | | 0.008828 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119088 ave 119088 max 119088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119088 Ave neighs/atom = 59.544 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 334.116709852775, Press = 12.4689889135814 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3121.2316 -3121.2316 -3205.2657 -3205.2657 325.22034 325.22034 43268.33 43268.33 -342.00756 -342.00756 9000 -3120.8948 -3120.8948 -3206.0844 -3206.0844 329.69241 329.69241 43265.679 43265.679 -356.77744 -356.77744 Loop time of 43.3112 on 1 procs for 1000 steps with 2000 atoms Performance: 1.995 ns/day, 12.031 hours/ns, 23.089 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.84 | 42.84 | 42.84 | 0.0 | 98.91 Neigh | 0.24327 | 0.24327 | 0.24327 | 0.0 | 0.56 Comm | 0.03582 | 0.03582 | 0.03582 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18295 | 0.18295 | 0.18295 | 0.0 | 0.42 Other | | 0.008815 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3158 ave 3158 max 3158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119114 ave 119114 max 119114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119114 Ave neighs/atom = 59.557 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 334.198056684677, Press = -1.90577290048249 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3120.8948 -3120.8948 -3206.0844 -3206.0844 329.69241 329.69241 43265.679 43265.679 -356.77744 -356.77744 10000 -3118.9492 -3118.9492 -3205.8644 -3205.8644 336.37089 336.37089 43314.103 43314.103 -426.58715 -426.58715 Loop time of 42.5347 on 1 procs for 1000 steps with 2000 atoms Performance: 2.031 ns/day, 11.815 hours/ns, 23.510 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.075 | 42.075 | 42.075 | 0.0 | 98.92 Neigh | 0.22267 | 0.22267 | 0.22267 | 0.0 | 0.52 Comm | 0.048494 | 0.048494 | 0.048494 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17934 | 0.17934 | 0.17934 | 0.0 | 0.42 Other | | 0.009166 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118858 ave 118858 max 118858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118858 Ave neighs/atom = 59.429 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 333.856503309543, Press = -2.46894372389967 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3118.9492 -3118.9492 -3205.8644 -3205.8644 336.37089 336.37089 43314.103 43314.103 -426.58715 -426.58715 11000 -3125.5563 -3125.5563 -3209.2385 -3209.2385 323.85881 323.85881 43075.659 43075.659 -64.440249 -64.440249 Loop time of 41.7008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 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 | 41.268 | 41.268 | 41.268 | 0.0 | 98.96 Neigh | 0.25673 | 0.25673 | 0.25673 | 0.0 | 0.62 Comm | 0.02199 | 0.02199 | 0.02199 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.29 Other | | 0.03193 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118990 ave 118990 max 118990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118990 Ave neighs/atom = 59.495 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.69296514684, Press = -8.16693693528794 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3125.5563 -3125.5563 -3209.2385 -3209.2385 323.85881 323.85881 43075.659 43075.659 -64.440249 -64.440249 12000 -3120.0124 -3120.0124 -3206.9519 -3206.9519 336.46491 336.46491 43044.344 43044.344 244.29208 244.29208 Loop time of 42.0926 on 1 procs for 1000 steps with 2000 atoms Performance: 2.053 ns/day, 11.692 hours/ns, 23.757 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 | 41.583 | 41.583 | 41.583 | 0.0 | 98.79 Neigh | 0.25566 | 0.25566 | 0.25566 | 0.0 | 0.61 Comm | 0.045358 | 0.045358 | 0.045358 | 0.0 | 0.11 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17473 | 0.17473 | 0.17473 | 0.0 | 0.42 Other | | 0.03399 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3150 ave 3150 max 3150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119180 ave 119180 max 119180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119180 Ave neighs/atom = 59.59 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.606654621508, Press = -3.49249305261923 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3120.0124 -3120.0124 -3206.9519 -3206.9519 336.46491 336.46491 43044.344 43044.344 244.29208 244.29208 13000 -3116.5154 -3116.5154 -3204.2923 -3204.2923 339.70582 339.70582 43155.733 43155.733 45.906829 45.906829 Loop time of 41.0787 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.411 hours/ns, 24.344 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.67 | 40.67 | 40.67 | 0.0 | 99.01 Neigh | 0.22345 | 0.22345 | 0.22345 | 0.0 | 0.54 Comm | 0.035193 | 0.035193 | 0.035193 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14137 | 0.14137 | 0.14137 | 0.0 | 0.34 Other | | 0.008659 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59553 ave 59553 max 59553 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119106 ave 119106 max 119106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119106 Ave neighs/atom = 59.553 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 333.854806916915, Press = -3.81333713608736 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3116.5154 -3116.5154 -3204.2923 -3204.2923 339.70582 339.70582 43155.733 43155.733 45.906829 45.906829 14000 -3119.4524 -3119.4524 -3205.869 -3205.869 334.44136 334.44136 43138.997 43138.997 -0.13168671 -0.13168671 Loop time of 42.43 on 1 procs for 1000 steps with 2000 atoms Performance: 2.036 ns/day, 11.786 hours/ns, 23.568 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.035 | 42.035 | 42.035 | 0.0 | 99.07 Neigh | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.36 Comm | 0.03489 | 0.03489 | 0.03489 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20032 | 0.20032 | 0.20032 | 0.0 | 0.47 Other | | 0.008717 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3144 ave 3144 max 3144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59515 ave 59515 max 59515 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119030 ave 119030 max 119030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119030 Ave neighs/atom = 59.515 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.624663130332, Press = 3.66957527762625 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3119.4524 -3119.4524 -3205.869 -3205.869 334.44136 334.44136 43138.997 43138.997 -0.13168671 -0.13168671 15000 -3120.1389 -3120.1389 -3205.1648 -3205.1648 329.05902 329.05902 43220.313 43220.313 -251.06494 -251.06494 Loop time of 40.5697 on 1 procs for 1000 steps with 2000 atoms Performance: 2.130 ns/day, 11.269 hours/ns, 24.649 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.156 | 40.156 | 40.156 | 0.0 | 98.98 Neigh | 0.21843 | 0.21843 | 0.21843 | 0.0 | 0.54 Comm | 0.048205 | 0.048205 | 0.048205 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13817 | 0.13817 | 0.13817 | 0.0 | 0.34 Other | | 0.00875 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119100 ave 119100 max 119100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119100 Ave neighs/atom = 59.55 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 333.700368163374, Press = 2.15664392023796 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3120.1389 -3120.1389 -3205.1648 -3205.1648 329.05902 329.05902 43220.313 43220.313 -251.06494 -251.06494 16000 -3121.1183 -3121.1183 -3206.7378 -3206.7378 331.35631 331.35631 43336.424 43336.424 -580.4643 -580.4643 Loop time of 38.3647 on 1 procs for 1000 steps with 2000 atoms Performance: 2.252 ns/day, 10.657 hours/ns, 26.066 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.952 | 37.952 | 37.952 | 0.0 | 98.92 Neigh | 0.22642 | 0.22642 | 0.22642 | 0.0 | 0.59 Comm | 0.039848 | 0.039848 | 0.039848 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1376 | 0.1376 | 0.1376 | 0.0 | 0.36 Other | | 0.008604 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118896 ave 118896 max 118896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118896 Ave neighs/atom = 59.448 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.52681503519, Press = -2.06009174869353 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3121.1183 -3121.1183 -3206.7378 -3206.7378 331.35631 331.35631 43336.424 43336.424 -580.4643 -580.4643 17000 -3120.9868 -3120.9868 -3207.5839 -3207.5839 335.13951 335.13951 43428.348 43428.348 -871.56623 -871.56623 Loop time of 40.4393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.137 ns/day, 11.233 hours/ns, 24.728 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.009 | 40.009 | 40.009 | 0.0 | 98.94 Neigh | 0.20679 | 0.20679 | 0.20679 | 0.0 | 0.51 Comm | 0.061232 | 0.061232 | 0.061232 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.38 Other | | 0.008742 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118752 ave 118752 max 118752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118752 Ave neighs/atom = 59.376 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.281679326926, Press = -2.33790390647187 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3120.9868 -3120.9868 -3207.5839 -3207.5839 335.13951 335.13951 43428.348 43428.348 -871.56623 -871.56623 18000 -3124.9268 -3124.9268 -3208.7306 -3208.7306 324.32938 324.32938 43211.352 43211.352 -336.81522 -336.81522 Loop time of 41.7143 on 1 procs for 1000 steps with 2000 atoms Performance: 2.071 ns/day, 11.587 hours/ns, 23.973 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.162 | 41.162 | 41.162 | 0.0 | 98.68 Neigh | 0.31188 | 0.31188 | 0.31188 | 0.0 | 0.75 Comm | 0.022109 | 0.022109 | 0.022109 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20959 | 0.20959 | 0.20959 | 0.0 | 0.50 Other | | 0.008645 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3163 ave 3163 max 3163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118936 ave 118936 max 118936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118936 Ave neighs/atom = 59.468 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.195022430944, Press = -3.53083233100245 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3124.9268 -3124.9268 -3208.7306 -3208.7306 324.32938 324.32938 43211.352 43211.352 -336.81522 -336.81522 19000 -3116.3951 -3116.3951 -3205.2962 -3205.2962 344.05659 344.05659 43235.162 43235.162 -193.27281 -193.27281 Loop time of 41.1043 on 1 procs for 1000 steps with 2000 atoms Performance: 2.102 ns/day, 11.418 hours/ns, 24.328 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.702 | 40.702 | 40.702 | 0.0 | 99.02 Neigh | 0.19181 | 0.19181 | 0.19181 | 0.0 | 0.47 Comm | 0.023391 | 0.023391 | 0.023391 | 0.0 | 0.06 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16524 | 0.16524 | 0.16524 | 0.0 | 0.40 Other | | 0.02172 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118986 ave 118986 max 118986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118986 Ave neighs/atom = 59.493 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.068175782531, Press = -1.86789727955112 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3116.3951 -3116.3951 -3205.2962 -3205.2962 344.05659 344.05659 43235.162 43235.162 -193.27281 -193.27281 20000 -3122.5557 -3122.5557 -3208.3741 -3208.3741 332.12615 332.12615 42999.003 42999.003 245.15787 245.15787 Loop time of 40.765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.119 ns/day, 11.324 hours/ns, 24.531 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.383 | 40.383 | 40.383 | 0.0 | 99.06 Neigh | 0.19441 | 0.19441 | 0.19441 | 0.0 | 0.48 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15648 | 0.15648 | 0.15648 | 0.0 | 0.38 Other | | 0.008783 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3176 ave 3176 max 3176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119168 ave 119168 max 119168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119168 Ave neighs/atom = 59.584 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.03320799792, Press = -2.08661374646386 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3122.5557 -3122.5557 -3208.3741 -3208.3741 332.12615 332.12615 42999.003 42999.003 245.15787 245.15787 21000 -3117.3784 -3117.3784 -3203.343 -3203.343 332.69181 332.69181 43174.789 43174.789 37.827003 37.827003 Loop time of 39.91 on 1 procs for 1000 steps with 2000 atoms Performance: 2.165 ns/day, 11.086 hours/ns, 25.056 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.451 | 39.451 | 39.451 | 0.0 | 98.85 Neigh | 0.26189 | 0.26189 | 0.26189 | 0.0 | 0.66 Comm | 0.053163 | 0.053163 | 0.053163 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13414 | 0.13414 | 0.13414 | 0.0 | 0.34 Other | | 0.00961 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3151 ave 3151 max 3151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59475 ave 59475 max 59475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118950 ave 118950 max 118950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118950 Ave neighs/atom = 59.475 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.094973857701, Press = -2.35144099902901 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3117.3784 -3117.3784 -3203.343 -3203.343 332.69181 332.69181 43174.789 43174.789 37.827003 37.827003 22000 -3121.9505 -3121.9505 -3207.4114 -3207.4114 330.74248 330.74248 43018.636 43018.636 200.0223 200.0223 Loop time of 42.7078 on 1 procs for 1000 steps with 2000 atoms Performance: 2.023 ns/day, 11.863 hours/ns, 23.415 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.27 | 42.27 | 42.27 | 0.0 | 98.97 Neigh | 0.25053 | 0.25053 | 0.25053 | 0.0 | 0.59 Comm | 0.054463 | 0.054463 | 0.054463 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.29 Other | | 0.008736 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119178 ave 119178 max 119178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119178 Ave neighs/atom = 59.589 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.170214437727, Press = -2.87172963935768 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3121.9505 -3121.9505 -3207.4114 -3207.4114 330.74248 330.74248 43018.636 43018.636 200.0223 200.0223 23000 -3116.6844 -3116.6844 -3204.7402 -3204.7402 340.78507 340.78507 43047.175 43047.175 361.65398 361.65398 Loop time of 40.7143 on 1 procs for 1000 steps with 2000 atoms Performance: 2.122 ns/day, 11.310 hours/ns, 24.561 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.314 | 40.314 | 40.314 | 0.0 | 99.02 Neigh | 0.23269 | 0.23269 | 0.23269 | 0.0 | 0.57 Comm | 0.021963 | 0.021963 | 0.021963 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13693 | 0.13693 | 0.13693 | 0.0 | 0.34 Other | | 0.008579 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119000 ave 119000 max 119000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119000 Ave neighs/atom = 59.5 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.265660921904, Press = -4.82065887079148 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3116.6844 -3116.6844 -3204.7402 -3204.7402 340.78507 340.78507 43047.175 43047.175 361.65398 361.65398 24000 -3120.2086 -3120.2086 -3207.5407 -3207.5407 337.98395 337.98395 42970.955 42970.955 461.0962 461.0962 Loop time of 42.6056 on 1 procs for 1000 steps with 2000 atoms Performance: 2.028 ns/day, 11.835 hours/ns, 23.471 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.176 | 42.176 | 42.176 | 0.0 | 98.99 Neigh | 0.20454 | 0.20454 | 0.20454 | 0.0 | 0.48 Comm | 0.059073 | 0.059073 | 0.059073 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.36 Other | | 0.01163 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59599 ave 59599 max 59599 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119198 ave 119198 max 119198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119198 Ave neighs/atom = 59.599 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.25201629462, Press = -0.943020493082195 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3120.2086 -3120.2086 -3207.5407 -3207.5407 337.98395 337.98395 42970.955 42970.955 461.0962 461.0962 25000 -3120.7454 -3120.7454 -3206.6512 -3206.6512 332.46418 332.46418 42888.367 42888.367 617.22106 617.22106 Loop time of 43.0225 on 1 procs for 1000 steps with 2000 atoms Performance: 2.008 ns/day, 11.951 hours/ns, 23.244 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.513 | 42.513 | 42.513 | 0.0 | 98.81 Neigh | 0.27691 | 0.27691 | 0.27691 | 0.0 | 0.64 Comm | 0.048208 | 0.048208 | 0.048208 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17601 | 0.17601 | 0.17601 | 0.0 | 0.41 Other | | 0.008687 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59691 ave 59691 max 59691 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119382 ave 119382 max 119382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119382 Ave neighs/atom = 59.691 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.233302090156, Press = 0.419536136305756 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3120.7454 -3120.7454 -3206.6512 -3206.6512 332.46418 332.46418 42888.367 42888.367 617.22106 617.22106 26000 -3118.4494 -3118.4494 -3205.7396 -3205.7396 337.8219 337.8219 43099.486 43099.486 201.99045 201.99045 Loop time of 39.0808 on 1 procs for 1000 steps with 2000 atoms Performance: 2.211 ns/day, 10.856 hours/ns, 25.588 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.679 | 38.679 | 38.679 | 0.0 | 98.97 Neigh | 0.20004 | 0.20004 | 0.20004 | 0.0 | 0.51 Comm | 0.053494 | 0.053494 | 0.053494 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13984 | 0.13984 | 0.13984 | 0.0 | 0.36 Other | | 0.008638 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153 ave 3153 max 3153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59551 ave 59551 max 59551 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119102 ave 119102 max 119102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119102 Ave neighs/atom = 59.551 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.230380679226, Press = 0.829450636367952 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3118.4494 -3118.4494 -3205.7396 -3205.7396 337.8219 337.8219 43099.486 43099.486 201.99045 201.99045 27000 -3121.6342 -3121.6342 -3204.9217 -3204.9217 322.33125 322.33125 43069.367 43069.367 65.156253 65.156253 Loop time of 35.1652 on 1 procs for 1000 steps with 2000 atoms Performance: 2.457 ns/day, 9.768 hours/ns, 28.437 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.799 | 34.799 | 34.799 | 0.0 | 98.96 Neigh | 0.18909 | 0.18909 | 0.18909 | 0.0 | 0.54 Comm | 0.035275 | 0.035275 | 0.035275 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.38 Other | | 0.008549 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3168 ave 3168 max 3168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59625 ave 59625 max 59625 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119250 ave 119250 max 119250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119250 Ave neighs/atom = 59.625 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.326368273946, Press = 0.768698376505559 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3121.6342 -3121.6342 -3204.9217 -3204.9217 322.33125 322.33125 43069.367 43069.367 65.156253 65.156253 28000 -3123.1431 -3123.1431 -3208.1761 -3208.1761 329.08623 329.08623 43161.257 43161.257 -126.6818 -126.6818 Loop time of 36.5663 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.157 hours/ns, 27.348 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.176 | 36.176 | 36.176 | 0.0 | 98.93 Neigh | 0.21041 | 0.21041 | 0.21041 | 0.0 | 0.58 Comm | 0.048917 | 0.048917 | 0.048917 | 0.0 | 0.13 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.34 Other | | 0.008708 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59498 ave 59498 max 59498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118996 ave 118996 max 118996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118996 Ave neighs/atom = 59.498 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.37110468574, Press = -0.788863943434404 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3123.1431 -3123.1431 -3208.1761 -3208.1761 329.08623 329.08623 43161.257 43161.257 -126.6818 -126.6818 29000 -3118.1183 -3118.1183 -3203.7859 -3203.7859 331.54257 331.54257 43250.112 43250.112 -169.21288 -169.21288 Loop time of 43.5582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.984 ns/day, 12.099 hours/ns, 22.958 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.161 | 43.161 | 43.161 | 0.0 | 99.09 Neigh | 0.20571 | 0.20571 | 0.20571 | 0.0 | 0.47 Comm | 0.051554 | 0.051554 | 0.051554 | 0.0 | 0.12 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.13097 | 0.13097 | 0.13097 | 0.0 | 0.30 Other | | 0.009104 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59457 ave 59457 max 59457 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118914 ave 118914 max 118914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118914 Ave neighs/atom = 59.457 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.247158341071, Press = -0.276306157047149 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3118.1183 -3118.1183 -3203.7859 -3203.7859 331.54257 331.54257 43250.112 43250.112 -169.21288 -169.21288 30000 -3122.4964 -3122.4964 -3206.0344 -3206.0344 323.30061 323.30061 43007.468 43007.468 275.30699 275.30699 Loop time of 33.6414 on 1 procs for 1000 steps with 2000 atoms Performance: 2.568 ns/day, 9.345 hours/ns, 29.725 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.283 | 33.283 | 33.283 | 0.0 | 98.94 Neigh | 0.19375 | 0.19375 | 0.19375 | 0.0 | 0.58 Comm | 0.03507 | 0.03507 | 0.03507 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12048 | 0.12048 | 0.12048 | 0.0 | 0.36 Other | | 0.008761 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59574 ave 59574 max 59574 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119148 ave 119148 max 119148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119148 Ave neighs/atom = 59.574 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.216990864649, Press = -0.388568900381214 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3122.4964 -3122.4964 -3206.0344 -3206.0344 323.30061 323.30061 43007.468 43007.468 275.30699 275.30699 31000 -3120.932 -3120.932 -3206.1381 -3206.1381 329.75634 329.75634 43071.733 43071.733 183.55878 183.55878 Loop time of 34.4379 on 1 procs for 1000 steps with 2000 atoms Performance: 2.509 ns/day, 9.566 hours/ns, 29.038 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.095 | 34.095 | 34.095 | 0.0 | 99.00 Neigh | 0.21021 | 0.21021 | 0.21021 | 0.0 | 0.61 Comm | 0.022442 | 0.022442 | 0.022442 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.30 Other | | 0.008606 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119040 ave 119040 max 119040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119040 Ave neighs/atom = 59.52 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.213508392852, Press = -1.79428662243703 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3120.932 -3120.932 -3206.1381 -3206.1381 329.75634 329.75634 43071.733 43071.733 183.55878 183.55878 32000 -3115.9004 -3115.9004 -3202.7652 -3202.7652 336.17573 336.17573 43201.737 43201.737 -5.1537086 -5.1537086 Loop time of 32.2172 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.949 hours/ns, 31.039 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.781 | 31.781 | 31.781 | 0.0 | 98.64 Neigh | 0.24274 | 0.24274 | 0.24274 | 0.0 | 0.75 Comm | 0.054846 | 0.054846 | 0.054846 | 0.0 | 0.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.40 Other | | 0.008721 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59564 ave 59564 max 59564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119128 ave 119128 max 119128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119128 Ave neighs/atom = 59.564 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.195437475994, Press = -0.883648421036679 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3115.9004 -3115.9004 -3202.7652 -3202.7652 336.17573 336.17573 43201.737 43201.737 -5.1537086 -5.1537086 33000 -3120.2474 -3120.2474 -3205.0428 -3205.0428 328.16693 328.16693 43027.09 43027.09 338.97982 338.97982 Loop time of 29.8299 on 1 procs for 1000 steps with 2000 atoms Performance: 2.896 ns/day, 8.286 hours/ns, 33.523 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.514 | 29.514 | 29.514 | 0.0 | 98.94 Neigh | 0.16086 | 0.16086 | 0.16086 | 0.0 | 0.54 Comm | 0.022147 | 0.022147 | 0.022147 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12418 | 0.12418 | 0.12418 | 0.0 | 0.42 Other | | 0.008788 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153 ave 3153 max 3153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119016 ave 119016 max 119016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119016 Ave neighs/atom = 59.508 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.321953231537, Press = -1.30718265981214 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3120.2474 -3120.2474 -3205.0428 -3205.0428 328.16693 328.16693 43027.09 43027.09 338.97982 338.97982 34000 -3118.8903 -3118.8903 -3203.7292 -3203.7292 328.33523 328.33523 43023.427 43023.427 416.90897 416.90897 Loop time of 29.4114 on 1 procs for 1000 steps with 2000 atoms Performance: 2.938 ns/day, 8.170 hours/ns, 34.000 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.078 | 29.078 | 29.078 | 0.0 | 98.87 Neigh | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.51 Comm | 0.03485 | 0.03485 | 0.03485 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11281 | 0.11281 | 0.11281 | 0.0 | 0.38 Other | | 0.03474 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59585 ave 59585 max 59585 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119170 ave 119170 max 119170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119170 Ave neighs/atom = 59.585 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.316477776798, Press = -0.478155787730179 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3118.8903 -3118.8903 -3203.7292 -3203.7292 328.33523 328.33523 43023.427 43023.427 416.90897 416.90897 35000 -3120.5998 -3120.5998 -3207.0347 -3207.0347 334.51201 334.51201 42940.59 42940.59 460.51706 460.51706 Loop time of 28.4892 on 1 procs for 1000 steps with 2000 atoms Performance: 3.033 ns/day, 7.914 hours/ns, 35.101 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.211 | 28.211 | 28.211 | 0.0 | 99.02 Neigh | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.53 Comm | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.08464 | 0.08464 | 0.08464 | 0.0 | 0.30 Other | | 0.0216 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3174 ave 3174 max 3174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119290 ave 119290 max 119290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119290 Ave neighs/atom = 59.645 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.394962405355, Press = -0.718361864025248 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3120.5998 -3120.5998 -3207.0347 -3207.0347 334.51201 334.51201 42940.59 42940.59 460.51706 460.51706 36000 -3119.8789 -3119.8789 -3205.9392 -3205.9392 333.06198 333.06198 43092.634 43092.634 76.324517 76.324517 Loop time of 26.7215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.233 ns/day, 7.423 hours/ns, 37.423 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.451 | 26.451 | 26.451 | 0.0 | 98.99 Neigh | 0.12659 | 0.12659 | 0.12659 | 0.0 | 0.47 Comm | 0.022204 | 0.022204 | 0.022204 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.41 Other | | 0.01121 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119080 ave 119080 max 119080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119080 Ave neighs/atom = 59.54 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.373353106267, Press = -0.491427830244354 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3119.8789 -3119.8789 -3205.9392 -3205.9392 333.06198 333.06198 43092.634 43092.634 76.324517 76.324517 37000 -3119.0111 -3119.0111 -3206.4843 -3206.4843 338.53028 338.53028 43078.017 43078.017 173.54749 173.54749 Loop time of 26.0817 on 1 procs for 1000 steps with 2000 atoms Performance: 3.313 ns/day, 7.245 hours/ns, 38.341 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.816 | 25.816 | 25.816 | 0.0 | 98.98 Neigh | 0.13985 | 0.13985 | 0.13985 | 0.0 | 0.54 Comm | 0.022363 | 0.022363 | 0.022363 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086301 | 0.086301 | 0.086301 | 0.0 | 0.33 Other | | 0.01661 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119164 ave 119164 max 119164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119164 Ave neighs/atom = 59.582 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.371595733023, Press = -1.09689482851658 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3119.0111 -3119.0111 -3206.4843 -3206.4843 338.53028 338.53028 43078.017 43078.017 173.54749 173.54749 38000 -3121.1264 -3121.1264 -3206.4893 -3206.4893 330.36332 330.36332 42932.125 42932.125 418.81829 418.81829 Loop time of 24.1222 on 1 procs for 1000 steps with 2000 atoms Performance: 3.582 ns/day, 6.701 hours/ns, 41.456 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.861 | 23.861 | 23.861 | 0.0 | 98.92 Neigh | 0.13362 | 0.13362 | 0.13362 | 0.0 | 0.55 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087127 | 0.087127 | 0.087127 | 0.0 | 0.36 Other | | 0.01859 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3158 ave 3158 max 3158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119268 ave 119268 max 119268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119268 Ave neighs/atom = 59.634 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.418227074802, Press = -0.378258924858149 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3121.1264 -3121.1264 -3206.4893 -3206.4893 330.36332 330.36332 42932.125 42932.125 418.81829 418.81829 39000 -3117.337 -3117.337 -3202.7391 -3202.7391 330.51489 330.51489 43032.327 43032.327 348.32876 348.32876 Loop time of 25.0385 on 1 procs for 1000 steps with 2000 atoms Performance: 3.451 ns/day, 6.955 hours/ns, 39.938 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.79 | 24.79 | 24.79 | 0.0 | 99.01 Neigh | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.52 Comm | 0.022072 | 0.022072 | 0.022072 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087522 | 0.087522 | 0.087522 | 0.0 | 0.35 Other | | 0.008676 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119180 ave 119180 max 119180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119180 Ave neighs/atom = 59.59 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.444346604782, Press = -1.01166242030466 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3117.337 -3117.337 -3202.7391 -3202.7391 330.51489 330.51489 43032.327 43032.327 348.32876 348.32876 40000 -3121.9221 -3121.9221 -3207.8852 -3207.8852 332.68593 332.68593 42908.227 42908.227 576.47386 576.47386 Loop time of 24.5704 on 1 procs for 1000 steps with 2000 atoms Performance: 3.516 ns/day, 6.825 hours/ns, 40.699 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.32 | 24.32 | 24.32 | 0.0 | 98.98 Neigh | 0.13113 | 0.13113 | 0.13113 | 0.0 | 0.53 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088324 | 0.088324 | 0.088324 | 0.0 | 0.36 Other | | 0.008772 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59631 ave 59631 max 59631 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119262 ave 119262 max 119262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119262 Ave neighs/atom = 59.631 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.480196345588, Press = -0.266405910312099 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3121.9221 -3121.9221 -3207.8852 -3207.8852 332.68593 332.68593 42908.227 42908.227 576.47386 576.47386 41000 -3119.5027 -3119.5027 -3205.4198 -3205.4198 332.50816 332.50816 43128.571 43128.571 73.332684 73.332684 Loop time of 24.9021 on 1 procs for 1000 steps with 2000 atoms Performance: 3.470 ns/day, 6.917 hours/ns, 40.157 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 | 24.587 | 24.587 | 24.587 | 0.0 | 98.73 Neigh | 0.15622 | 0.15622 | 0.15622 | 0.0 | 0.63 Comm | 0.022353 | 0.022353 | 0.022353 | 0.0 | 0.09 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.11474 | 0.11474 | 0.11474 | 0.0 | 0.46 Other | | 0.02179 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59545 ave 59545 max 59545 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119090 ave 119090 max 119090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119090 Ave neighs/atom = 59.545 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.472502960235, Press = -0.550023341182848 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3119.5027 -3119.5027 -3205.4198 -3205.4198 332.50816 332.50816 43128.571 43128.571 73.332684 73.332684 42000 -3121.7263 -3121.7263 -3207.3234 -3207.3234 331.26987 331.26987 43244.661 43244.661 -404.39536 -404.39536 Loop time of 24.692 on 1 procs for 1000 steps with 2000 atoms Performance: 3.499 ns/day, 6.859 hours/ns, 40.499 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.431 | 24.431 | 24.431 | 0.0 | 98.94 Neigh | 0.12717 | 0.12717 | 0.12717 | 0.0 | 0.52 Comm | 0.036028 | 0.036028 | 0.036028 | 0.0 | 0.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.08893 | 0.08893 | 0.08893 | 0.0 | 0.36 Other | | 0.008734 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59425 ave 59425 max 59425 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118850 ave 118850 max 118850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118850 Ave neighs/atom = 59.425 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.445553647595, Press = 0.0920405211178083 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3121.7263 -3121.7263 -3207.3234 -3207.3234 331.26987 331.26987 43244.661 43244.661 -404.39536 -404.39536 43000 -3122.147 -3122.147 -3205.7279 -3205.7279 323.4668 323.4668 43235.343 43235.343 -315.17839 -315.17839 Loop time of 24.2556 on 1 procs for 1000 steps with 2000 atoms Performance: 3.562 ns/day, 6.738 hours/ns, 41.228 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.942 | 23.942 | 23.942 | 0.0 | 98.71 Neigh | 0.1696 | 0.1696 | 0.1696 | 0.0 | 0.70 Comm | 0.047991 | 0.047991 | 0.047991 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.087649 | 0.087649 | 0.087649 | 0.0 | 0.36 Other | | 0.008638 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59466 ave 59466 max 59466 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118932 ave 118932 max 118932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118932 Ave neighs/atom = 59.466 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.388930545035, Press = -0.287358172681921 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3122.147 -3122.147 -3205.7279 -3205.7279 323.4668 323.4668 43235.343 43235.343 -315.17839 -315.17839 44000 -3119.4286 -3119.4286 -3204.4952 -3204.4952 329.2166 329.2166 43294.499 43294.499 -421.427 -421.427 Loop time of 24.5266 on 1 procs for 1000 steps with 2000 atoms Performance: 3.523 ns/day, 6.813 hours/ns, 40.772 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.27 | 24.27 | 24.27 | 0.0 | 98.95 Neigh | 0.13006 | 0.13006 | 0.13006 | 0.0 | 0.53 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.096289 | 0.096289 | 0.096289 | 0.0 | 0.39 Other | | 0.008724 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118840 ave 118840 max 118840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118840 Ave neighs/atom = 59.42 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.34836134203, Press = -1.2323698254867 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3119.4286 -3119.4286 -3204.4952 -3204.4952 329.2166 329.2166 43294.499 43294.499 -421.427 -421.427 45000 -3120.7643 -3120.7643 -3207.4973 -3207.4973 335.66593 335.66593 42990.121 42990.121 363.08162 363.08162 Loop time of 24.2836 on 1 procs for 1000 steps with 2000 atoms Performance: 3.558 ns/day, 6.745 hours/ns, 41.180 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.019 | 24.019 | 24.019 | 0.0 | 98.91 Neigh | 0.14581 | 0.14581 | 0.14581 | 0.0 | 0.60 Comm | 0.022059 | 0.022059 | 0.022059 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088052 | 0.088052 | 0.088052 | 0.0 | 0.36 Other | | 0.008687 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3164 ave 3164 max 3164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119096 ave 119096 max 119096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119096 Ave neighs/atom = 59.548 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.348676367798, Press = -2.09955696839291 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3120.7643 -3120.7643 -3207.4973 -3207.4973 335.66593 335.66593 42990.121 42990.121 363.08162 363.08162 46000 -3116.1214 -3116.1214 -3204.2508 -3204.2508 341.06989 341.06989 42986.274 42986.274 612.6296 612.6296 Loop time of 23.9291 on 1 procs for 1000 steps with 2000 atoms Performance: 3.611 ns/day, 6.647 hours/ns, 41.790 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 | 23.682 | 23.682 | 23.682 | 0.0 | 98.97 Neigh | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.54 Comm | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08791 | 0.08791 | 0.08791 | 0.0 | 0.37 Other | | 0.008788 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119194 ave 119194 max 119194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119194 Ave neighs/atom = 59.597 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.378914217041, Press = -0.993959194814669 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3116.1214 -3116.1214 -3204.2508 -3204.2508 341.06989 341.06989 42986.274 42986.274 612.6296 612.6296 47000 -3117.0467 -3117.0467 -3204.1926 -3204.1926 337.26355 337.26355 43082.251 43082.251 209.90907 209.90907 Loop time of 24.6617 on 1 procs for 1000 steps with 2000 atoms Performance: 3.503 ns/day, 6.850 hours/ns, 40.549 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.404 | 24.404 | 24.404 | 0.0 | 98.95 Neigh | 0.14073 | 0.14073 | 0.14073 | 0.0 | 0.57 Comm | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086973 | 0.086973 | 0.086973 | 0.0 | 0.35 Other | | 0.008742 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3189 ave 3189 max 3189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119098 ave 119098 max 119098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119098 Ave neighs/atom = 59.549 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 333.400322265814, Press = -0.299924444880368 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3117.0467 -3117.0467 -3204.1926 -3204.1926 337.26355 337.26355 43082.251 43082.251 209.90907 209.90907 48000 -3122.1207 -3122.1207 -3207.7913 -3207.7913 331.55386 331.55386 43011.882 43011.882 223.86167 223.86167 Loop time of 24.5538 on 1 procs for 1000 steps with 2000 atoms Performance: 3.519 ns/day, 6.821 hours/ns, 40.727 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |avg| %total --------------------------------------------------------------- Pair | 24.685 | 24.685 | 24.685 | 0.0 | 98.88 Neigh | 0.13522 | 0.13522 | 0.13522 | 0.0 | 0.54 Comm | 0.034811 | 0.034811 | 0.034811 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10103 | 0.10103 | 0.10103 | 0.0 | 0.40 Other | | 0.009021 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118960 ave 118960 max 118960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118960 Ave neighs/atom = 59.48 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 292.926836573722, Press = 0.534454138589064 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3142.5271 -3142.5271 -3218.2725 -3218.2725 293.14245 293.14245 42941.039 42941.039 -258.86519 -258.86519 49000 -3142.533 -3142.533 -3216.6903 -3216.6903 286.9964 286.9964 42972.284 42972.284 -304.85204 -304.85204 Loop time of 24.1318 on 1 procs for 1000 steps with 2000 atoms Performance: 3.580 ns/day, 6.703 hours/ns, 41.439 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.903 | 23.903 | 23.903 | 0.0 | 99.05 Neigh | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.46 Comm | 0.021657 | 0.021657 | 0.021657 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088116 | 0.088116 | 0.088116 | 0.0 | 0.37 Other | | 0.008834 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59474 ave 59474 max 59474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118948 ave 118948 max 118948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118948 Ave neighs/atom = 59.474 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 292.895694212551, Press = 0.648614435810855 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3142.533 -3142.533 -3216.6903 -3216.6903 286.9964 286.9964 42972.284 42972.284 -304.85204 -304.85204 50000 -3139.7376 -3139.7376 -3216.8196 -3216.8196 298.31545 298.31545 42888.624 42888.624 -59.019797 -59.019797 Loop time of 23.9457 on 1 procs for 1000 steps with 2000 atoms Performance: 3.608 ns/day, 6.652 hours/ns, 41.761 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.673 | 23.673 | 23.673 | 0.0 | 98.86 Neigh | 0.12857 | 0.12857 | 0.12857 | 0.0 | 0.54 Comm | 0.034693 | 0.034693 | 0.034693 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.42 Other | | 0.008941 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59506 ave 59506 max 59506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119012 ave 119012 max 119012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119012 Ave neighs/atom = 59.506 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 292.879880153253, Press = -0.0741946660939827 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3139.7376 -3139.7376 -3216.8196 -3216.8196 298.31545 298.31545 42888.624 42888.624 -59.019797 -59.019797 51000 -3143.54 -3143.54 -3217.5149 -3217.5149 286.29066 286.29066 42745.266 42745.266 265.87541 265.87541 Loop time of 22.0818 on 1 procs for 1000 steps with 2000 atoms Performance: 3.913 ns/day, 6.134 hours/ns, 45.286 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 | 21.853 | 21.853 | 21.853 | 0.0 | 98.96 Neigh | 0.11133 | 0.11133 | 0.11133 | 0.0 | 0.50 Comm | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087126 | 0.087126 | 0.087126 | 0.0 | 0.39 Other | | 0.008781 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119196 ave 119196 max 119196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119196 Ave neighs/atom = 59.598 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 292.928747712756, Press = 0.425665941370436 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3143.54 -3143.54 -3217.5149 -3217.5149 286.29066 286.29066 42745.266 42745.266 265.87541 265.87541 52000 -3139.5246 -3139.5246 -3215.9256 -3215.9256 295.67979 295.67979 43008.552 43008.552 -332.53753 -332.53753 Loop time of 22.1994 on 1 procs for 1000 steps with 2000 atoms Performance: 3.892 ns/day, 6.166 hours/ns, 45.046 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 | 21.968 | 21.968 | 21.968 | 0.0 | 98.96 Neigh | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.50 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088536 | 0.088536 | 0.088536 | 0.0 | 0.40 Other | | 0.00903 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59469 ave 59469 max 59469 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118938 ave 118938 max 118938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118938 Ave neighs/atom = 59.469 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 292.938167922714, Press = 0.457309657484207 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3139.5246 -3139.5246 -3215.9256 -3215.9256 295.67979 295.67979 43008.552 43008.552 -332.53753 -332.53753 53000 -3143.2746 -3143.2746 -3217.8058 -3217.8058 288.44369 288.44369 42885.172 42885.172 -178.8167 -178.8167 Loop time of 22.1613 on 1 procs for 1000 steps with 2000 atoms Performance: 3.899 ns/day, 6.156 hours/ns, 45.124 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 | 21.933 | 21.933 | 21.933 | 0.0 | 98.97 Neigh | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.50 Comm | 0.021412 | 0.021412 | 0.021412 | 0.0 | 0.10 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.086963 | 0.086963 | 0.086963 | 0.0 | 0.39 Other | | 0.00887 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3150 ave 3150 max 3150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119188 ave 119188 max 119188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119188 Ave neighs/atom = 59.594 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 292.954833241432, Press = 0.321546524971522 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3143.2746 -3143.2746 -3217.8058 -3217.8058 288.44369 288.44369 42885.172 42885.172 -178.8167 -178.8167 54000 -3139.2926 -3139.2926 -3216.1564 -3216.1564 297.47078 297.47078 42932.031 42932.031 -162.37188 -162.37188 Loop time of 22.4069 on 1 procs for 1000 steps with 2000 atoms Performance: 3.856 ns/day, 6.224 hours/ns, 44.629 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.173 | 22.173 | 22.173 | 0.0 | 98.96 Neigh | 0.11485 | 0.11485 | 0.11485 | 0.0 | 0.51 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.087874 | 0.087874 | 0.087874 | 0.0 | 0.39 Other | | 0.008971 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119120 ave 119120 max 119120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119120 Ave neighs/atom = 59.56 Neighbor list builds = 23 Dangerous builds = 0 42841.8428657432 LAMMPS calculation completed