LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.4312308 5.4312308 5.4312308 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.312308 54.312308 54.312308) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 160211.897623003 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 = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36740.194 -36740.194 -37043.297 -37043.297 293.15 293.15 160211.9 160211.9 2020.7564 2020.7564 1000 -36405.378 -36405.378 -36709.397 -36709.397 294.03539 294.03539 159901.43 159901.43 -270.68744 -270.68744 Loop time of 56.2807 on 1 procs for 1000 steps with 8000 atoms Performance: 1.535 ns/day, 15.634 hours/ns, 17.768 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.655 | 55.655 | 55.655 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038243 | 0.038243 | 0.038243 | 0.0 | 0.07 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.53688 | 0.53688 | 0.53688 | 0.0 | 0.95 Other | | 0.05039 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36405.378 -36405.378 -36709.397 -36709.397 294.03539 294.03539 159901.43 159901.43 -270.68744 -270.68744 2000 -36438.476 -36438.476 -36733.405 -36733.405 285.24463 285.24463 159926.12 159926.12 -269.45737 -269.45737 Loop time of 62.8939 on 1 procs for 1000 steps with 8000 atoms Performance: 1.374 ns/day, 17.471 hours/ns, 15.900 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.28 | 62.28 | 62.28 | 0.0 | 99.02 Neigh | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.16 Comm | 0.079185 | 0.079185 | 0.079185 | 0.0 | 0.13 Output | 5.02e-05 | 5.02e-05 | 5.02e-05 | 0.0 | 0.00 Modify | 0.40119 | 0.40119 | 0.40119 | 0.0 | 0.64 Other | | 0.03031 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5026.00 ave 5026 max 5026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226672.0 ave 226672 max 226672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226672 Ave neighs/atom = 28.334000 Neighbor list builds = 3 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36438.476 -36438.476 -36733.405 -36733.405 285.24463 285.24463 159926.12 159926.12 -269.45737 -269.45737 3000 -36416.797 -36416.797 -36731.899 -36731.899 304.75496 304.75496 160268.69 160268.69 -2148.955 -2148.955 Loop time of 55.8482 on 1 procs for 1000 steps with 8000 atoms Performance: 1.547 ns/day, 15.513 hours/ns, 17.906 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.381 | 55.381 | 55.381 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038777 | 0.038777 | 0.038777 | 0.0 | 0.07 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.3622 | 0.3622 | 0.3622 | 0.0 | 0.65 Other | | 0.06591 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226950.0 ave 226950 max 226950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226950 Ave neighs/atom = 28.368750 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36416.797 -36416.797 -36731.899 -36731.899 304.75496 304.75496 160268.69 160268.69 -2148.955 -2148.955 4000 -36431.126 -36431.126 -36735.746 -36735.746 294.61706 294.61706 160196.54 160196.54 -1457.2776 -1457.2776 Loop time of 50.7363 on 1 procs for 1000 steps with 8000 atoms Performance: 1.703 ns/day, 14.093 hours/ns, 19.710 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.263 | 50.263 | 50.263 | 0.0 | 99.07 Neigh | 0.062394 | 0.062394 | 0.062394 | 0.0 | 0.12 Comm | 0.038764 | 0.038764 | 0.038764 | 0.0 | 0.08 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.34225 | 0.34225 | 0.34225 | 0.0 | 0.67 Other | | 0.03027 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5064.00 ave 5064 max 5064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227118.0 ave 227118 max 227118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227118 Ave neighs/atom = 28.389750 Neighbor list builds = 2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36431.126 -36431.126 -36735.746 -36735.209 276.12801 276.12801 160201.19 160201.19 -1424.2331 -1424.2331 5000 -36461.815 -36461.815 -36748.303 -36748.303 277.08121 277.08121 159880.09 159880.09 273.72332 273.72332 Loop time of 60.846 on 1 procs for 1000 steps with 8000 atoms Performance: 1.420 ns/day, 16.902 hours/ns, 16.435 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.282 | 60.282 | 60.282 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058023 | 0.058023 | 0.058023 | 0.0 | 0.10 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.45539 | 0.45539 | 0.45539 | 0.0 | 0.75 Other | | 0.05073 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5018.00 ave 5018 max 5018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226100.0 ave 226100 max 226100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226100 Ave neighs/atom = 28.262500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 283.098370721055, Press = -275.071962467669 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36461.815 -36461.815 -36748.303 -36748.303 277.08121 277.08121 159880.09 159880.09 273.72332 273.72332 6000 -36474.922 -36474.922 -36753.819 -36753.819 269.73868 269.73868 159584.64 159584.64 1632.3969 1632.3969 Loop time of 58.6275 on 1 procs for 1000 steps with 8000 atoms Performance: 1.474 ns/day, 16.285 hours/ns, 17.057 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.092 | 58.092 | 58.092 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057597 | 0.057597 | 0.057597 | 0.0 | 0.10 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.4278 | 0.4278 | 0.4278 | 0.0 | 0.73 Other | | 0.05051 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5034.00 ave 5034 max 5034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226578.0 ave 226578 max 226578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226578 Ave neighs/atom = 28.322250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.591345489688, Press = -7.51009058984728 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36474.922 -36474.922 -36753.819 -36753.819 269.73868 269.73868 159584.64 159584.64 1632.3969 1632.3969 7000 -36466.557 -36466.557 -36749.838 -36749.838 273.97885 273.97885 159963.13 159963.13 -468.75924 -468.75924 Loop time of 55.8388 on 1 procs for 1000 steps with 8000 atoms Performance: 1.547 ns/day, 15.511 hours/ns, 17.909 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 | 55.747 | 55.747 | 55.747 | 0.0 | 98.91 Neigh | 0.021141 | 0.021141 | 0.021141 | 0.0 | 0.04 Comm | 0.058875 | 0.058875 | 0.058875 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.50179 | 0.50179 | 0.50179 | 0.0 | 0.89 Other | | 0.03052 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5021.00 ave 5021 max 5021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226708.0 ave 226708 max 226708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226708 Ave neighs/atom = 28.338500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.428147431459, Press = -12.8774241814709 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36423.618 -36423.618 -36726.443 -36726.443 292.88114 292.88114 159924.82 159924.82 -359.83799 -359.83799 8000 -36429.663 -36429.663 -36735.534 -36735.534 295.82682 295.82682 160099.65 160099.65 -781.01246 -781.01246 Loop time of 58.5384 on 1 procs for 1000 steps with 8000 atoms Performance: 1.476 ns/day, 16.261 hours/ns, 17.083 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.859 | 57.859 | 57.859 | 0.0 | 98.84 Neigh | 0.057085 | 0.057085 | 0.057085 | 0.0 | 0.10 Comm | 0.099214 | 0.099214 | 0.099214 | 0.0 | 0.17 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.47184 | 0.47184 | 0.47184 | 0.0 | 0.81 Other | | 0.05113 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226994.0 ave 226994 max 226994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226994 Ave neighs/atom = 28.374250 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.333107959205, Press = -10.6889057417213 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36429.663 -36429.663 -36735.534 -36735.534 295.82682 295.82682 160099.65 160099.65 -781.01246 -781.01246 9000 -36422.578 -36422.578 -36727.978 -36727.978 295.37188 295.37188 159888.11 159888.11 -103.73207 -103.73207 Loop time of 57.15 on 1 procs for 1000 steps with 8000 atoms Performance: 1.512 ns/day, 15.875 hours/ns, 17.498 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.472 | 56.472 | 56.472 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058244 | 0.058244 | 0.058244 | 0.0 | 0.10 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.52735 | 0.52735 | 0.52735 | 0.0 | 0.92 Other | | 0.0924 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5015.00 ave 5015 max 5015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226248.0 ave 226248 max 226248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226248 Ave neighs/atom = 28.281000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.348083606751, Press = -11.566819962485 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36422.578 -36422.578 -36727.978 -36727.978 295.37188 295.37188 159888.11 159888.11 -103.73207 -103.73207 10000 -36428.304 -36428.304 -36734.199 -36734.199 295.85034 295.85034 159912.11 159912.11 54.220059 54.220059 Loop time of 57.3444 on 1 procs for 1000 steps with 8000 atoms Performance: 1.507 ns/day, 15.929 hours/ns, 17.438 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.769 | 56.769 | 56.769 | 0.0 | 99.00 Neigh | 0.035868 | 0.035868 | 0.035868 | 0.0 | 0.06 Comm | 0.059097 | 0.059097 | 0.059097 | 0.0 | 0.10 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.4085 | 0.4085 | 0.4085 | 0.0 | 0.71 Other | | 0.07222 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032.00 ave 5032 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226690.0 ave 226690 max 226690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226690 Ave neighs/atom = 28.336250 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.269990537337, Press = -9.24692182249221 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36428.304 -36428.304 -36734.199 -36734.199 295.85034 295.85034 159912.11 159912.11 54.220059 54.220059 11000 -36424.803 -36424.803 -36726.46 -36726.46 291.75129 291.75129 159879.24 159879.24 289.95026 289.95026 Loop time of 55.1606 on 1 procs for 1000 steps with 8000 atoms Performance: 1.566 ns/day, 15.322 hours/ns, 18.129 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.488 | 54.488 | 54.488 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078903 | 0.078903 | 0.078903 | 0.0 | 0.14 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.54218 | 0.54218 | 0.54218 | 0.0 | 0.98 Other | | 0.05101 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226886.0 ave 226886 max 226886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226886 Ave neighs/atom = 28.360750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154382924762, Press = -6.88680489450211 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36424.803 -36424.803 -36726.46 -36726.46 291.75129 291.75129 159879.24 159879.24 289.95026 289.95026 12000 -36425.472 -36425.472 -36730.43 -36730.43 294.94394 294.94394 160095.17 160095.17 -1302.2053 -1302.2053 Loop time of 52.9283 on 1 procs for 1000 steps with 8000 atoms Performance: 1.632 ns/day, 14.702 hours/ns, 18.893 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.428 | 52.428 | 52.428 | 0.0 | 99.05 Neigh | 0.068395 | 0.068395 | 0.068395 | 0.0 | 0.13 Comm | 0.058996 | 0.058996 | 0.058996 | 0.0 | 0.11 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.34201 | 0.34201 | 0.34201 | 0.0 | 0.65 Other | | 0.03135 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227124.0 ave 227124 max 227124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227124 Ave neighs/atom = 28.390500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.198468045246, Press = -1.77053477683594 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36425.472 -36425.472 -36730.43 -36730.43 294.94394 294.94394 160095.17 160095.17 -1302.2053 -1302.2053 13000 -36428.533 -36428.533 -36736.379 -36736.379 297.73689 297.73689 159902.23 159902.23 -163.26071 -163.26071 Loop time of 55.1994 on 1 procs for 1000 steps with 8000 atoms Performance: 1.565 ns/day, 15.333 hours/ns, 18.116 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.548 | 54.548 | 54.548 | 0.0 | 98.82 Neigh | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.04 Comm | 0.03935 | 0.03935 | 0.03935 | 0.0 | 0.07 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.55989 | 0.55989 | 0.55989 | 0.0 | 1.01 Other | | 0.03074 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050.00 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226912.0 ave 226912 max 226912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226912 Ave neighs/atom = 28.364000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.289493901276, Press = -6.03116345059812 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36428.533 -36428.533 -36736.379 -36736.379 297.73689 297.73689 159902.23 159902.23 -163.26071 -163.26071 14000 -36418.293 -36418.293 -36724.877 -36724.877 296.51601 296.51601 159854.27 159854.27 -192.47029 -192.47029 Loop time of 71.2458 on 1 procs for 1000 steps with 8000 atoms Performance: 1.213 ns/day, 19.790 hours/ns, 14.036 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 | 70.506 | 70.506 | 70.506 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038959 | 0.038959 | 0.038959 | 0.0 | 0.05 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.5812 | 0.5812 | 0.5812 | 0.0 | 0.82 Other | | 0.1192 | | | 0.17 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049.00 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226680.0 ave 226680 max 226680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226680 Ave neighs/atom = 28.335000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387709594358, Press = -6.06642141552202 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36418.293 -36418.293 -36724.877 -36724.877 296.51601 296.51601 159854.27 159854.27 -192.47029 -192.47029 15000 -36437.294 -36437.294 -36735.207 -36735.207 288.13106 288.13106 159840.94 159840.94 271.917 271.917 Loop time of 67.707 on 1 procs for 1000 steps with 8000 atoms Performance: 1.276 ns/day, 18.808 hours/ns, 14.770 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.949 | 66.949 | 66.949 | 0.0 | 98.88 Neigh | 0.036463 | 0.036463 | 0.036463 | 0.0 | 0.05 Comm | 0.05942 | 0.05942 | 0.05942 | 0.0 | 0.09 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.61108 | 0.61108 | 0.61108 | 0.0 | 0.90 Other | | 0.05141 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226744.0 ave 226744 max 226744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226744 Ave neighs/atom = 28.343000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.289945290433, Press = -3.89427236165625 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36437.294 -36437.294 -36735.207 -36735.207 288.13106 288.13106 159840.94 159840.94 271.917 271.917 16000 -36428.079 -36428.079 -36735.272 -36735.272 297.10531 297.10531 159972.86 159972.86 -586.124 -586.124 Loop time of 67.431 on 1 procs for 1000 steps with 8000 atoms Performance: 1.281 ns/day, 18.731 hours/ns, 14.830 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.784 | 66.784 | 66.784 | 0.0 | 99.04 Neigh | 0.041403 | 0.041403 | 0.041403 | 0.0 | 0.06 Comm | 0.05599 | 0.05599 | 0.05599 | 0.0 | 0.08 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.47874 | 0.47874 | 0.47874 | 0.0 | 0.71 Other | | 0.07092 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226784.0 ave 226784 max 226784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226784 Ave neighs/atom = 28.348000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.225266338129, Press = -3.69528787515276 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36428.079 -36428.079 -36735.272 -36735.272 297.10531 297.10531 159972.86 159972.86 -586.124 -586.124 17000 -36433.344 -36433.344 -36732.983 -36732.983 289.7993 289.7993 160017.65 160017.65 -797.38893 -797.38893 Loop time of 63.0553 on 1 procs for 1000 steps with 8000 atoms Performance: 1.370 ns/day, 17.515 hours/ns, 15.859 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.425 | 62.425 | 62.425 | 0.0 | 99.00 Neigh | 0.018094 | 0.018094 | 0.018094 | 0.0 | 0.03 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.18 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.46737 | 0.46737 | 0.46737 | 0.0 | 0.74 Other | | 0.0333 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5025.00 ave 5025 max 5025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226802.0 ave 226802 max 226802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226802 Ave neighs/atom = 28.350250 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.251133841565, Press = -4.64297441591857 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36433.344 -36433.344 -36732.983 -36732.983 289.7993 289.7993 160017.65 160017.65 -797.38893 -797.38893 18000 -36421.509 -36421.509 -36727.429 -36727.429 295.87397 295.87397 159899.38 159899.38 -122.46221 -122.46221 Loop time of 65.3601 on 1 procs for 1000 steps with 8000 atoms Performance: 1.322 ns/day, 18.156 hours/ns, 15.300 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.558 | 64.558 | 64.558 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079053 | 0.079053 | 0.079053 | 0.0 | 0.12 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.6916 | 0.6916 | 0.6916 | 0.0 | 1.06 Other | | 0.03114 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054.00 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226836.0 ave 226836 max 226836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226836 Ave neighs/atom = 28.354500 Neighbor list builds = 0 Dangerous buids = 0 flag: Temp = 313.095465204818, Press = -3.30204471399041 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36387.246 -36387.246 -36707.739 -36707.739 309.96921 309.96921 159822.46 159822.46 -61.859024 -61.859024 19000 -36377.792 -36377.792 -36704.046 -36704.046 315.54048 315.54048 159867.46 159867.46 -371.07885 -371.07885 Loop time of 73.488 on 1 procs for 1000 steps with 8000 atoms Performance: 1.176 ns/day, 20.413 hours/ns, 13.608 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.46 | 72.46 | 72.46 | 0.0 | 98.60 Neigh | 0.13602 | 0.13602 | 0.13602 | 0.0 | 0.19 Comm | 0.099422 | 0.099422 | 0.099422 | 0.0 | 0.14 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.72179 | 0.72179 | 0.72179 | 0.0 | 0.98 Other | | 0.07043 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227246.0 ave 227246 max 227246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227246 Ave neighs/atom = 28.405750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.159272854437, Press = -4.35063891069109 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36377.792 -36377.792 -36704.046 -36704.046 315.54048 315.54048 159867.46 159867.46 -371.07885 -371.07885 20000 -36388.502 -36388.502 -36709.971 -36709.971 310.9129 310.9129 159911.36 159911.36 -408.45038 -408.45038 Loop time of 62.2269 on 1 procs for 1000 steps with 8000 atoms Performance: 1.388 ns/day, 17.285 hours/ns, 16.070 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 | 61.597 | 61.597 | 61.597 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068274 | 0.068274 | 0.068274 | 0.0 | 0.11 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.53024 | 0.53024 | 0.53024 | 0.0 | 0.85 Other | | 0.03094 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061.00 ave 5061 max 5061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227238.0 ave 227238 max 227238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227238 Ave neighs/atom = 28.404750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.118677669304, Press = -3.03961058121004 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36388.502 -36388.502 -36709.971 -36709.971 310.9129 310.9129 159911.36 159911.36 -408.45038 -408.45038 21000 -36384.162 -36384.162 -36710.262 -36710.262 315.39148 315.39148 159696.5 159696.5 1018.3899 1018.3899 Loop time of 55.6772 on 1 procs for 1000 steps with 8000 atoms Performance: 1.552 ns/day, 15.466 hours/ns, 17.961 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.057 | 55.057 | 55.057 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.07 Output | 6.64e-05 | 6.64e-05 | 6.64e-05 | 0.0 | 0.00 Modify | 0.53225 | 0.53225 | 0.53225 | 0.0 | 0.96 Other | | 0.05072 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227220.0 ave 227220 max 227220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227220 Ave neighs/atom = 28.402500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.118014715144, Press = -1.47373314155282 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36384.162 -36384.162 -36710.262 -36710.262 315.39148 315.39148 159696.5 159696.5 1018.3899 1018.3899 22000 -36386.19 -36386.19 -36708.416 -36708.416 311.64528 311.64528 159783.7 159783.7 155.62042 155.62042 Loop time of 54.3876 on 1 procs for 1000 steps with 8000 atoms Performance: 1.589 ns/day, 15.108 hours/ns, 18.387 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.897 | 53.897 | 53.897 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037775 | 0.037775 | 0.037775 | 0.0 | 0.07 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.42189 | 0.42189 | 0.42189 | 0.0 | 0.78 Other | | 0.03068 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5041.00 ave 5041 max 5041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227190.0 ave 227190 max 227190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227190 Ave neighs/atom = 28.398750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098822600082, Press = -3.40007263828481 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36386.19 -36386.19 -36708.416 -36708.416 311.64528 311.64528 159783.7 159783.7 155.62042 155.62042 23000 -36394.238 -36394.238 -36710.652 -36710.652 306.02396 306.02396 159776.11 159776.11 5.4497467 5.4497467 Loop time of 48.4391 on 1 procs for 1000 steps with 8000 atoms Performance: 1.784 ns/day, 13.455 hours/ns, 20.644 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.803 | 47.803 | 47.803 | 0.0 | 98.69 Neigh | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.31 Comm | 0.038939 | 0.038939 | 0.038939 | 0.0 | 0.08 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.39659 | 0.39659 | 0.39659 | 0.0 | 0.82 Other | | 0.04998 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047.00 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227172.0 ave 227172 max 227172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227172 Ave neighs/atom = 28.396500 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.070361074829, Press = -1.2179728136761 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36394.238 -36394.238 -36710.652 -36710.652 306.02396 306.02396 159776.11 159776.11 5.4497467 5.4497467 24000 -36382.908 -36382.908 -36708.726 -36708.726 315.11919 315.11919 159965.35 159965.35 -769.25636 -769.25636 Loop time of 47.5787 on 1 procs for 1000 steps with 8000 atoms Performance: 1.816 ns/day, 13.216 hours/ns, 21.018 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.004 | 47.004 | 47.004 | 0.0 | 98.79 Neigh | 0.041462 | 0.041462 | 0.041462 | 0.0 | 0.09 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 0.08 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.44237 | 0.44237 | 0.44237 | 0.0 | 0.93 Other | | 0.05168 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227190.0 ave 227190 max 227190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227190 Ave neighs/atom = 28.398750 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.002964736846, Press = -1.84098855947098 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36382.908 -36382.908 -36708.726 -36708.726 315.11919 315.11919 159965.35 159965.35 -769.25636 -769.25636 25000 -36383.552 -36383.552 -36712.948 -36712.948 318.58004 318.58004 159890.79 159890.79 -356.39623 -356.39623 Loop time of 43.2622 on 1 procs for 1000 steps with 8000 atoms Performance: 1.997 ns/day, 12.017 hours/ns, 23.115 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.738 | 42.738 | 42.738 | 0.0 | 98.79 Neigh | 0.081488 | 0.081488 | 0.081488 | 0.0 | 0.19 Comm | 0.04287 | 0.04287 | 0.04287 | 0.0 | 0.10 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.32983 | 0.32983 | 0.32983 | 0.0 | 0.76 Other | | 0.07018 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226970.0 ave 226970 max 226970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226970 Ave neighs/atom = 28.371250 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.968371925079, Press = -1.28555824609104 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36383.552 -36383.552 -36712.948 -36712.948 318.58004 318.58004 159890.79 159890.79 -356.39623 -356.39623 26000 -36386.474 -36386.474 -36708.675 -36708.675 311.62048 311.62048 159864.51 159864.51 -104.0166 -104.0166 Loop time of 41.3439 on 1 procs for 1000 steps with 8000 atoms Performance: 2.090 ns/day, 11.484 hours/ns, 24.187 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.85 | 40.85 | 40.85 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043352 | 0.043352 | 0.043352 | 0.0 | 0.10 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.40853 | 0.40853 | 0.40853 | 0.0 | 0.99 Other | | 0.0419 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058.00 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227066.0 ave 227066 max 227066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227066 Ave neighs/atom = 28.383250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963060819852, Press = -1.72988689931487 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36386.474 -36386.474 -36708.675 -36708.675 311.62048 311.62048 159864.51 159864.51 -104.0166 -104.0166 27000 -36384.462 -36384.462 -36708.258 -36708.258 313.16379 313.16379 159940.19 159940.19 -644.79596 -644.79596 Loop time of 43.8513 on 1 procs for 1000 steps with 8000 atoms Performance: 1.970 ns/day, 12.181 hours/ns, 22.804 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.324 | 43.324 | 43.324 | 0.0 | 98.80 Neigh | 0.021099 | 0.021099 | 0.021099 | 0.0 | 0.05 Comm | 0.053559 | 0.053559 | 0.053559 | 0.0 | 0.12 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.42206 | 0.42206 | 0.42206 | 0.0 | 0.96 Other | | 0.03054 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227252.0 ave 227252 max 227252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227252 Ave neighs/atom = 28.406500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.978755894589, Press = -2.14491566226132 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36384.462 -36384.462 -36708.258 -36708.258 313.16379 313.16379 159940.19 159940.19 -644.79596 -644.79596 28000 -36390.179 -36390.179 -36713.448 -36713.448 312.65346 312.65346 159836.24 159836.24 180.23788 180.23788 Loop time of 39.8541 on 1 procs for 1000 steps with 8000 atoms Performance: 2.168 ns/day, 11.071 hours/ns, 25.092 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.458 | 39.458 | 39.458 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036994 | 0.036994 | 0.036994 | 0.0 | 0.09 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.32882 | 0.32882 | 0.32882 | 0.0 | 0.83 Other | | 0.0305 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227178.0 ave 227178 max 227178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227178 Ave neighs/atom = 28.397250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949021458294, Press = -1.85745270596287 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36390.179 -36390.179 -36713.448 -36713.448 312.65346 312.65346 159836.24 159836.24 180.23788 180.23788 29000 -36382.437 -36382.437 -36708.737 -36708.737 315.58556 315.58556 159816.28 159816.28 215.03804 215.03804 Loop time of 39.2416 on 1 procs for 1000 steps with 8000 atoms Performance: 2.202 ns/day, 10.900 hours/ns, 25.483 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.774 | 38.774 | 38.774 | 0.0 | 98.81 Neigh | 0.075493 | 0.075493 | 0.075493 | 0.0 | 0.19 Comm | 0.037862 | 0.037862 | 0.037862 | 0.0 | 0.10 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.32367 | 0.32367 | 0.32367 | 0.0 | 0.82 Other | | 0.03031 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5040.00 ave 5040 max 5040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227334.0 ave 227334 max 227334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227334 Ave neighs/atom = 28.416750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.907898193869, Press = -1.90331630540063 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36382.437 -36382.437 -36708.737 -36708.737 315.58556 315.58556 159816.28 159816.28 215.03804 215.03804 30000 -36382.215 -36382.215 -36702.482 -36702.482 309.75018 309.75018 159921.28 159921.28 -374.22331 -374.22331 Loop time of 38.9316 on 1 procs for 1000 steps with 8000 atoms Performance: 2.219 ns/day, 10.814 hours/ns, 25.686 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.525 | 38.525 | 38.525 | 0.0 | 98.96 Neigh | 0.021459 | 0.021459 | 0.021459 | 0.0 | 0.06 Comm | 0.040077 | 0.040077 | 0.040077 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.31422 | 0.31422 | 0.31422 | 0.0 | 0.81 Other | | 0.03083 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049.00 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227114.0 ave 227114 max 227114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227114 Ave neighs/atom = 28.389250 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.936494215329, Press = -1.69831300758278 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36382.215 -36382.215 -36702.482 -36702.482 309.75018 309.75018 159921.28 159921.28 -374.22331 -374.22331 31000 -36376.801 -36376.801 -36708.072 -36708.072 320.39296 320.39296 159707.22 159707.22 1025.2607 1025.2607 Loop time of 39.7556 on 1 procs for 1000 steps with 8000 atoms Performance: 2.173 ns/day, 11.043 hours/ns, 25.154 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.327 | 39.327 | 39.327 | 0.0 | 98.92 Neigh | 0.021345 | 0.021345 | 0.021345 | 0.0 | 0.05 Comm | 0.051988 | 0.051988 | 0.051988 | 0.0 | 0.13 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.3252 | 0.3252 | 0.3252 | 0.0 | 0.82 Other | | 0.03038 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227332.0 ave 227332 max 227332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227332 Ave neighs/atom = 28.416500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.989465195989, Press = -1.74254054064128 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36376.801 -36376.801 -36708.072 -36708.072 320.39296 320.39296 159707.22 159707.22 1025.2607 1025.2607 32000 -36381.639 -36381.639 -36705.932 -36705.932 313.64386 313.64386 159811.2 159811.2 179.46072 179.46072 Loop time of 37.4903 on 1 procs for 1000 steps with 8000 atoms Performance: 2.305 ns/day, 10.414 hours/ns, 26.674 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.065 | 37.065 | 37.065 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037131 | 0.037131 | 0.037131 | 0.0 | 0.10 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.35766 | 0.35766 | 0.35766 | 0.0 | 0.95 Other | | 0.0302 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058.00 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227186.0 ave 227186 max 227186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227186 Ave neighs/atom = 28.398250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993702994743, Press = -0.57835339145119 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36381.639 -36381.639 -36705.932 -36705.932 313.64386 313.64386 159811.2 159811.2 179.46072 179.46072 33000 -36375.981 -36375.981 -36707.519 -36707.519 320.6509 320.6509 159835.8 159835.8 107.89487 107.89487 Loop time of 38.9583 on 1 procs for 1000 steps with 8000 atoms Performance: 2.218 ns/day, 10.822 hours/ns, 25.668 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.523 | 38.523 | 38.523 | 0.0 | 98.88 Neigh | 0.041246 | 0.041246 | 0.041246 | 0.0 | 0.11 Comm | 0.037591 | 0.037591 | 0.037591 | 0.0 | 0.10 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.3061 | 0.3061 | 0.3061 | 0.0 | 0.79 Other | | 0.04993 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227100.0 ave 227100 max 227100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227100 Ave neighs/atom = 28.387500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.999752456793, Press = -1.20495872571492 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36375.981 -36375.981 -36707.519 -36707.519 320.6509 320.6509 159835.8 159835.8 107.89487 107.89487 34000 -36380.338 -36380.338 -36708.071 -36708.071 316.97124 316.97124 159794.22 159794.22 329.96064 329.96064 Loop time of 40.5932 on 1 procs for 1000 steps with 8000 atoms Performance: 2.128 ns/day, 11.276 hours/ns, 24.635 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.968 | 39.968 | 39.968 | 0.0 | 98.46 Neigh | 0.16275 | 0.16275 | 0.16275 | 0.0 | 0.40 Comm | 0.041278 | 0.041278 | 0.041278 | 0.0 | 0.10 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.33085 | 0.33085 | 0.33085 | 0.0 | 0.82 Other | | 0.09027 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063.00 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227346.0 ave 227346 max 227346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227346 Ave neighs/atom = 28.418250 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.019583354641, Press = -1.22136795306068 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36380.338 -36380.338 -36708.071 -36708.071 316.97124 316.97124 159794.22 159794.22 329.96064 329.96064 35000 -36389.923 -36389.923 -36713.705 -36713.705 313.14968 313.14968 159818.5 159818.5 -17.792468 -17.792468 Loop time of 38.8325 on 1 procs for 1000 steps with 8000 atoms Performance: 2.225 ns/day, 10.787 hours/ns, 25.752 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.355 | 38.355 | 38.355 | 0.0 | 98.77 Neigh | 0.060612 | 0.060612 | 0.060612 | 0.0 | 0.16 Comm | 0.03779 | 0.03779 | 0.03779 | 0.0 | 0.10 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.32927 | 0.32927 | 0.32927 | 0.0 | 0.85 Other | | 0.04996 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227208.0 ave 227208 max 227208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227208 Ave neighs/atom = 28.401000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.060575032095, Press = -1.16606616437981 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36389.923 -36389.923 -36713.705 -36713.705 313.14968 313.14968 159818.5 159818.5 -17.792468 -17.792468 36000 -36382.063 -36382.063 -36705.753 -36705.753 313.06098 313.06098 159890.83 159890.83 -288.71958 -288.71958 Loop time of 38.4672 on 1 procs for 1000 steps with 8000 atoms Performance: 2.246 ns/day, 10.685 hours/ns, 25.996 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 | 37.99 | 37.99 | 37.99 | 0.0 | 98.76 Neigh | 0.041323 | 0.041323 | 0.041323 | 0.0 | 0.11 Comm | 0.037359 | 0.037359 | 0.037359 | 0.0 | 0.10 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.36841 | 0.36841 | 0.36841 | 0.0 | 0.96 Other | | 0.02994 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227192.0 ave 227192 max 227192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227192 Ave neighs/atom = 28.399000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.056728569082, Press = -0.838720851886299 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36382.063 -36382.063 -36705.753 -36705.753 313.06098 313.06098 159890.83 159890.83 -288.71958 -288.71958 37000 -36383.094 -36383.094 -36710.71 -36710.71 316.85861 316.85861 159920.68 159920.68 -413.4743 -413.4743 Loop time of 37.7807 on 1 procs for 1000 steps with 8000 atoms Performance: 2.287 ns/day, 10.495 hours/ns, 26.469 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.325 | 37.325 | 37.325 | 0.0 | 98.79 Neigh | 0.06399 | 0.06399 | 0.06399 | 0.0 | 0.17 Comm | 0.037627 | 0.037627 | 0.037627 | 0.0 | 0.10 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.32481 | 0.32481 | 0.32481 | 0.0 | 0.86 Other | | 0.02959 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062.00 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227284.0 ave 227284 max 227284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227284 Ave neighs/atom = 28.410500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.061707005075, Press = -1.62406776345433 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36383.094 -36383.094 -36710.71 -36710.71 316.85861 316.85861 159920.68 159920.68 -413.4743 -413.4743 38000 -36383.747 -36383.747 -36706.639 -36706.639 312.28907 312.28907 159749.94 159749.94 312.74983 312.74983 Loop time of 38.362 on 1 procs for 1000 steps with 8000 atoms Performance: 2.252 ns/day, 10.656 hours/ns, 26.067 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.925 | 37.925 | 37.925 | 0.0 | 98.86 Neigh | 0.058825 | 0.058825 | 0.058825 | 0.0 | 0.15 Comm | 0.037946 | 0.037946 | 0.037946 | 0.0 | 0.10 Output | 6.23e-05 | 6.23e-05 | 6.23e-05 | 0.0 | 0.00 Modify | 0.31004 | 0.31004 | 0.31004 | 0.0 | 0.81 Other | | 0.03012 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227130.0 ave 227130 max 227130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227130 Ave neighs/atom = 28.391250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.100970866409, Press = -1.16993780522411 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36383.747 -36383.747 -36706.639 -36706.639 312.28907 312.28907 159749.94 159749.94 312.74983 312.74983 39000 -36376.769 -36376.769 -36704.579 -36704.579 317.04619 317.04619 159833.78 159833.78 -108.46164 -108.46164 Loop time of 39.3462 on 1 procs for 1000 steps with 8000 atoms Performance: 2.196 ns/day, 10.929 hours/ns, 25.415 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.9 | 38.9 | 38.9 | 0.0 | 98.87 Neigh | 0.021123 | 0.021123 | 0.021123 | 0.0 | 0.05 Comm | 0.037341 | 0.037341 | 0.037341 | 0.0 | 0.09 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.35522 | 0.35522 | 0.35522 | 0.0 | 0.90 Other | | 0.03256 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5039.00 ave 5039 max 5039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227124.0 ave 227124 max 227124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227124 Ave neighs/atom = 28.390500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.115340445146, Press = -1.47716728394965 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36376.769 -36376.769 -36704.579 -36704.579 317.04619 317.04619 159833.78 159833.78 -108.46164 -108.46164 40000 -36380.978 -36380.978 -36707.898 -36707.898 316.18458 316.18458 159876.56 159876.56 -417.04061 -417.04061 Loop time of 37.8467 on 1 procs for 1000 steps with 8000 atoms Performance: 2.283 ns/day, 10.513 hours/ns, 26.422 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.464 | 37.464 | 37.464 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0369 | 0.0369 | 0.0369 | 0.0 | 0.10 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.31519 | 0.31519 | 0.31519 | 0.0 | 0.83 Other | | 0.03028 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227302.0 ave 227302 max 227302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227302 Ave neighs/atom = 28.412750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.11051106592, Press = -1.15909494700641 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36380.978 -36380.978 -36707.898 -36707.898 316.18458 316.18458 159876.56 159876.56 -417.04061 -417.04061 41000 -36388.983 -36388.983 -36709.874 -36709.874 310.35366 310.35366 159894.38 159894.38 -474.07039 -474.07039 Loop time of 39.4169 on 1 procs for 1000 steps with 8000 atoms Performance: 2.192 ns/day, 10.949 hours/ns, 25.370 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.957 | 38.957 | 38.957 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036755 | 0.036755 | 0.036755 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.38455 | 0.38455 | 0.38455 | 0.0 | 0.98 Other | | 0.03838 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050.00 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227194.0 ave 227194 max 227194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227194 Ave neighs/atom = 28.399250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.075970360603, Press = -0.851012806908973 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36388.983 -36388.983 -36709.874 -36709.874 310.35366 310.35366 159894.38 159894.38 -474.07039 -474.07039 42000 -36381.348 -36381.348 -36709.127 -36709.127 317.01561 317.01561 160018.05 160018.05 -997.91124 -997.91124 Loop time of 38.9488 on 1 procs for 1000 steps with 8000 atoms Performance: 2.218 ns/day, 10.819 hours/ns, 25.675 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 | 38.528 | 38.528 | 38.528 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0366 | 0.0366 | 0.0366 | 0.0 | 0.09 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.33326 | 0.33326 | 0.33326 | 0.0 | 0.86 Other | | 0.05056 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227296.0 ave 227296 max 227296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227296 Ave neighs/atom = 28.412000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.078565668414, Press = -1.37112065900048 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36381.348 -36381.348 -36709.127 -36709.127 317.01561 317.01561 160018.05 160018.05 -997.91124 -997.91124 43000 -36391.88 -36391.88 -36712.671 -36712.671 310.25711 310.25711 159862.6 159862.6 -108.56414 -108.56414 Loop time of 36.5291 on 1 procs for 1000 steps with 8000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.375 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.134 | 36.134 | 36.134 | 0.0 | 98.92 Neigh | 0.018609 | 0.018609 | 0.018609 | 0.0 | 0.05 Comm | 0.03718 | 0.03718 | 0.03718 | 0.0 | 0.10 Output | 6.03e-05 | 6.03e-05 | 6.03e-05 | 0.0 | 0.00 Modify | 0.30959 | 0.30959 | 0.30959 | 0.0 | 0.85 Other | | 0.03006 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227158.0 ave 227158 max 227158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227158 Ave neighs/atom = 28.394750 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.070711485729, Press = -0.988011843930579 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36391.88 -36391.88 -36712.671 -36712.671 310.25711 310.25711 159862.6 159862.6 -108.56414 -108.56414 44000 -36382.17 -36382.17 -36706.954 -36706.954 314.1189 314.1189 159894.09 159894.09 -765.55261 -765.55261 Loop time of 38.3762 on 1 procs for 1000 steps with 8000 atoms Performance: 2.251 ns/day, 10.660 hours/ns, 26.058 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.936 | 37.936 | 37.936 | 0.0 | 98.85 Neigh | 0.041526 | 0.041526 | 0.041526 | 0.0 | 0.11 Comm | 0.037994 | 0.037994 | 0.037994 | 0.0 | 0.10 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.3311 | 0.3311 | 0.3311 | 0.0 | 0.86 Other | | 0.03007 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060.00 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227228.0 ave 227228 max 227228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227228 Ave neighs/atom = 28.403500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.04532082107, Press = -1.31595928436188 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36382.17 -36382.17 -36706.954 -36706.954 314.1189 314.1189 159894.09 159894.09 -765.55261 -765.55261 45000 -36385.862 -36385.862 -36705.779 -36705.779 309.41188 309.41188 159934.1 159934.1 -667.35433 -667.35433 Loop time of 41.4463 on 1 procs for 1000 steps with 8000 atoms Performance: 2.085 ns/day, 11.513 hours/ns, 24.128 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.968 | 40.968 | 40.968 | 0.0 | 98.85 Neigh | 0.04241 | 0.04241 | 0.04241 | 0.0 | 0.10 Comm | 0.038074 | 0.038074 | 0.038074 | 0.0 | 0.09 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.36774 | 0.36774 | 0.36774 | 0.0 | 0.89 Other | | 0.03004 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227162.0 ave 227162 max 227162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227162 Ave neighs/atom = 28.395250 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.059991114981, Press = -0.825897521721063 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36385.862 -36385.862 -36705.779 -36705.779 309.41188 309.41188 159934.1 159934.1 -667.35433 -667.35433 46000 -36382.285 -36382.285 -36708.613 -36708.613 315.61305 315.61305 159727.41 159727.41 173.52888 173.52888 Loop time of 51.4783 on 1 procs for 1000 steps with 8000 atoms Performance: 1.678 ns/day, 14.300 hours/ns, 19.426 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.954 | 50.954 | 50.954 | 0.0 | 98.98 Neigh | 0.056944 | 0.056944 | 0.056944 | 0.0 | 0.11 Comm | 0.039445 | 0.039445 | 0.039445 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.39773 | 0.39773 | 0.39773 | 0.0 | 0.77 Other | | 0.03014 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5065.00 ave 5065 max 5065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227308.0 ave 227308 max 227308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227308 Ave neighs/atom = 28.413500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.074569071741, Press = -1.30220703787538 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36382.285 -36382.285 -36708.613 -36708.613 315.61305 315.61305 159727.41 159727.41 173.52888 173.52888 47000 -36381.632 -36381.632 -36706.371 -36706.371 314.07578 314.07578 159869.3 159869.3 -361.20763 -361.20763 Loop time of 53.4723 on 1 procs for 1000 steps with 8000 atoms Performance: 1.616 ns/day, 14.853 hours/ns, 18.701 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.864 | 52.864 | 52.864 | 0.0 | 98.86 Neigh | 0.081717 | 0.081717 | 0.081717 | 0.0 | 0.15 Comm | 0.039207 | 0.039207 | 0.039207 | 0.0 | 0.07 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.43727 | 0.43727 | 0.43727 | 0.0 | 0.82 Other | | 0.04994 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227338.0 ave 227338 max 227338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227338 Ave neighs/atom = 28.417250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.098811085279, Press = -1.33815897140813 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36381.632 -36381.632 -36706.371 -36706.371 314.07578 314.07578 159869.3 159869.3 -361.20763 -361.20763 48000 -36389.542 -36389.542 -36711.887 -36711.887 311.76041 311.76041 159926.71 159926.71 -403.67291 -403.67291 Loop time of 52.641 on 1 procs for 1000 steps with 8000 atoms Performance: 1.641 ns/day, 14.622 hours/ns, 18.997 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.065 | 52.065 | 52.065 | 0.0 | 98.91 Neigh | 0.021219 | 0.021219 | 0.021219 | 0.0 | 0.04 Comm | 0.058018 | 0.058018 | 0.058018 | 0.0 | 0.11 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.44784 | 0.44784 | 0.44784 | 0.0 | 0.85 Other | | 0.04897 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227308.0 ave 227308 max 227308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227308 Ave neighs/atom = 28.413500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.100392196373, Press = -1.05563549599328 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36389.542 -36389.542 -36711.887 -36711.887 311.76041 311.76041 159926.71 159926.71 -403.67291 -403.67291 49000 -36386.263 -36386.263 -36707.087 -36707.087 310.28932 310.28932 159821.84 159821.84 57.295232 57.295232 Loop time of 51.37 on 1 procs for 1000 steps with 8000 atoms Performance: 1.682 ns/day, 14.269 hours/ns, 19.467 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.703 | 50.703 | 50.703 | 0.0 | 98.70 Neigh | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.31 Comm | 0.064235 | 0.064235 | 0.064235 | 0.0 | 0.13 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.39315 | 0.39315 | 0.39315 | 0.0 | 0.77 Other | | 0.04994 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227290.0 ave 227290 max 227290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227290 Ave neighs/atom = 28.411250 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.116649828436, Press = -0.870450870815572 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36386.263 -36386.263 -36707.087 -36707.087 310.28932 310.28932 159821.84 159821.84 57.295232 57.295232 50000 -36377.978 -36377.978 -36703.186 -36703.186 314.52981 314.52981 159807.78 159807.78 144.79222 144.79222 Loop time of 53.6974 on 1 procs for 1000 steps with 8000 atoms Performance: 1.609 ns/day, 14.916 hours/ns, 18.623 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.157 | 53.157 | 53.157 | 0.0 | 98.99 Neigh | 0.020298 | 0.020298 | 0.020298 | 0.0 | 0.04 Comm | 0.056735 | 0.056735 | 0.056735 | 0.0 | 0.11 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.41349 | 0.41349 | 0.41349 | 0.0 | 0.77 Other | | 0.05025 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227346.0 ave 227346 max 227346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227346 Ave neighs/atom = 28.418250 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.133558781432, Press = -1.23671653901668 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36377.978 -36377.978 -36703.186 -36703.186 314.52981 314.52981 159807.78 159807.78 144.79222 144.79222 51000 -36386.927 -36386.927 -36708.031 -36708.031 310.55927 310.55927 159835.72 159835.72 -239.48911 -239.48911 Loop time of 54.1186 on 1 procs for 1000 steps with 8000 atoms Performance: 1.596 ns/day, 15.033 hours/ns, 18.478 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.347 | 53.347 | 53.347 | 0.0 | 98.57 Neigh | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.21 Comm | 0.058934 | 0.058934 | 0.058934 | 0.0 | 0.11 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.57048 | 0.57048 | 0.57048 | 0.0 | 1.05 Other | | 0.03052 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042.00 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227206.0 ave 227206 max 227206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227206 Ave neighs/atom = 28.400750 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.144614061522, Press = -1.14881967306051 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36386.927 -36386.927 -36708.031 -36708.031 310.55927 310.55927 159835.72 159835.72 -239.48911 -239.48911 52000 -36381.725 -36381.725 -36706.45 -36706.45 314.06251 314.06251 159721.41 159721.41 603.00135 603.00135 Loop time of 52.029 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.452 hours/ns, 19.220 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.521 | 51.521 | 51.521 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037745 | 0.037745 | 0.037745 | 0.0 | 0.07 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.43925 | 0.43925 | 0.43925 | 0.0 | 0.84 Other | | 0.03049 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5064.00 ave 5064 max 5064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227376.0 ave 227376 max 227376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227376 Ave neighs/atom = 28.422000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176851954672, Press = -1.11809727946757 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36381.725 -36381.725 -36706.45 -36706.45 314.06251 314.06251 159721.41 159721.41 603.00135 603.00135 53000 -36382.428 -36382.428 -36708.096 -36708.096 314.97395 314.97395 159895.54 159895.54 -331.47158 -331.47158 Loop time of 52.404 on 1 procs for 1000 steps with 8000 atoms Performance: 1.649 ns/day, 14.557 hours/ns, 19.083 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.826 | 51.826 | 51.826 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073186 | 0.073186 | 0.073186 | 0.0 | 0.14 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.47107 | 0.47107 | 0.47107 | 0.0 | 0.90 Other | | 0.0333 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227404.0 ave 227404 max 227404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227404 Ave neighs/atom = 28.425500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.187512591524, Press = -1.1428641901701 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36382.428 -36382.428 -36708.096 -36708.096 314.97395 314.97395 159895.54 159895.54 -331.47158 -331.47158 54000 -36385.686 -36385.686 -36709.546 -36709.546 313.22578 313.22578 159826.55 159826.55 163.0381 163.0381 Loop time of 52.1213 on 1 procs for 1000 steps with 8000 atoms Performance: 1.658 ns/day, 14.478 hours/ns, 19.186 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.432 | 51.432 | 51.432 | 0.0 | 98.68 Neigh | 0.041023 | 0.041023 | 0.041023 | 0.0 | 0.08 Comm | 0.07872 | 0.07872 | 0.07872 | 0.0 | 0.15 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.42927 | 0.42927 | 0.42927 | 0.0 | 0.82 Other | | 0.1406 | | | 0.27 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227278.0 ave 227278 max 227278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227278 Ave neighs/atom = 28.409750 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.214336570394, Press = -0.847468393559788 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36385.686 -36385.686 -36709.546 -36709.546 313.22578 313.22578 159826.55 159826.55 163.0381 163.0381 55000 -36376.362 -36376.362 -36705.392 -36705.392 318.22532 318.22532 159853.08 159853.08 -429.16424 -429.16424 Loop time of 51.9578 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.433 hours/ns, 19.246 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.331 | 51.331 | 51.331 | 0.0 | 98.79 Neigh | 0.070014 | 0.070014 | 0.070014 | 0.0 | 0.13 Comm | 0.058637 | 0.058637 | 0.058637 | 0.0 | 0.11 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.44856 | 0.44856 | 0.44856 | 0.0 | 0.86 Other | | 0.04985 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050.00 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227192.0 ave 227192 max 227192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227192 Ave neighs/atom = 28.399000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.22804585632, Press = -0.647052484911731 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36376.362 -36376.362 -36705.392 -36705.392 318.22532 318.22532 159853.08 159853.08 -429.16424 -429.16424 56000 -36385.143 -36385.143 -36707.365 -36707.365 311.64154 311.64154 159878.63 159878.63 -334.7742 -334.7742 Loop time of 54.5179 on 1 procs for 1000 steps with 8000 atoms Performance: 1.585 ns/day, 15.144 hours/ns, 18.343 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.847 | 53.847 | 53.847 | 0.0 | 98.77 Neigh | 0.030452 | 0.030452 | 0.030452 | 0.0 | 0.06 Comm | 0.078776 | 0.078776 | 0.078776 | 0.0 | 0.14 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.49447 | 0.49447 | 0.49447 | 0.0 | 0.91 Other | | 0.06672 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049.00 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227228.0 ave 227228 max 227228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227228 Ave neighs/atom = 28.403500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.24513896645, Press = -0.959897208863042 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36385.143 -36385.143 -36707.365 -36707.365 311.64154 311.64154 159878.63 159878.63 -334.7742 -334.7742 57000 -36388.866 -36388.866 -36710.843 -36710.843 311.40344 311.40344 159850.89 159850.89 -246.30785 -246.30785 Loop time of 54.7229 on 1 procs for 1000 steps with 8000 atoms Performance: 1.579 ns/day, 15.201 hours/ns, 18.274 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.132 | 54.132 | 54.132 | 0.0 | 98.92 Neigh | 0.064102 | 0.064102 | 0.064102 | 0.0 | 0.12 Comm | 0.039845 | 0.039845 | 0.039845 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.41502 | 0.41502 | 0.41502 | 0.0 | 0.76 Other | | 0.07166 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5065.00 ave 5065 max 5065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227232.0 ave 227232 max 227232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227232 Ave neighs/atom = 28.404000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.247172877012, Press = -0.46126959001378 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36388.866 -36388.866 -36710.843 -36710.843 311.40344 311.40344 159850.89 159850.89 -246.30785 -246.30785 58000 -36387.42 -36387.42 -36706.513 -36706.513 308.61438 308.61438 159930.39 159930.39 -626.24768 -626.24768 Loop time of 52.4724 on 1 procs for 1000 steps with 8000 atoms Performance: 1.647 ns/day, 14.576 hours/ns, 19.058 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.8 | 51.8 | 51.8 | 0.0 | 98.72 Neigh | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.23 Comm | 0.061358 | 0.061358 | 0.061358 | 0.0 | 0.12 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.46134 | 0.46134 | 0.46134 | 0.0 | 0.88 Other | | 0.02997 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5057.00 ave 5057 max 5057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227182.0 ave 227182 max 227182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227182 Ave neighs/atom = 28.397750 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.217480923417, Press = -0.973642600690039 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36387.42 -36387.42 -36706.513 -36706.513 308.61438 308.61438 159930.39 159930.39 -626.24768 -626.24768 59000 -36380.544 -36380.544 -36706.398 -36706.398 315.15376 315.15376 159792.77 159792.77 257.03189 257.03189 Loop time of 51.5171 on 1 procs for 1000 steps with 8000 atoms Performance: 1.677 ns/day, 14.310 hours/ns, 19.411 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.93 | 50.93 | 50.93 | 0.0 | 98.86 Neigh | 0.02119 | 0.02119 | 0.02119 | 0.0 | 0.04 Comm | 0.061223 | 0.061223 | 0.061223 | 0.0 | 0.12 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.45036 | 0.45036 | 0.45036 | 0.0 | 0.87 Other | | 0.05462 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058.00 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227148.0 ave 227148 max 227148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227148 Ave neighs/atom = 28.393500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.210171517957, Press = -0.758686447834699 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36380.544 -36380.544 -36706.398 -36706.398 315.15376 315.15376 159792.77 159792.77 257.03189 257.03189 60000 -36386.246 -36386.246 -36710.931 -36710.931 314.02302 314.02302 159773.08 159773.08 .68588 -172.68588 Loop time of 55.3015 on 1 procs for 1000 steps with 8000 atoms Performance: 1.562 ns/day, 15.362 hours/ns, 18.083 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.78 | 54.78 | 54.78 | 0.0 | 99.06 Neigh | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.04 Comm | 0.048795 | 0.048795 | 0.048795 | 0.0 | 0.09 Output | 6.63e-05 | 6.63e-05 | 6.63e-05 | 0.0 | 0.00 Modify | 0.40087 | 0.40087 | 0.40087 | 0.0 | 0.72 Other | | 0.05063 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226708.0 ave 226708 max 226708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226708 Ave neighs/atom = 28.338500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.065519365407, Press = -0.853149067113791 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36433.06 -36433.06 -36732.514 -36732.514 289.62132 289.62132 159892.07 159892.07 -172.68588 -172.68588 61000 -36430.12 -36430.12 -36733.955 -36733.955 293.85826 293.85826 159741.93 159741.93 771.30699 771.30699 Loop time of 50.0665 on 1 procs for 1000 steps with 8000 atoms Performance: 1.726 ns/day, 13.907 hours/ns, 19.973 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.4 | 49.4 | 49.4 | 0.0 | 98.67 Neigh | 0.021889 | 0.021889 | 0.021889 | 0.0 | 0.04 Comm | 0.05877 | 0.05877 | 0.05877 | 0.0 | 0.12 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.55494 | 0.55494 | 0.55494 | 0.0 | 1.11 Other | | 0.03042 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037.00 ave 5037 max 5037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226942.0 ave 226942 max 226942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226942 Ave neighs/atom = 28.367750 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.072434327731, Press = -0.860976316297258 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36430.12 -36430.12 -36733.955 -36733.955 293.85826 293.85826 159741.93 159741.93 771.30699 771.30699 62000 -36421.145 -36421.145 -36727.83 -36727.83 296.61433 296.61433 159839.7 159839.7 -41.03125 -41.03125 Loop time of 48.785 on 1 procs for 1000 steps with 8000 atoms Performance: 1.771 ns/day, 13.551 hours/ns, 20.498 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.286 | 48.286 | 48.286 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05874 | 0.05874 | 0.05874 | 0.038084 | 0.0 | 0.08 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.4258 | 0.4258 | 0.4258 | 0.0 | 0.91 Other | | 0.05201 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060.00 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227510.0 ave 227510 max 227510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227510 Ave neighs/atom = 28.438750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.22899646096, Press = -0.689569089931695 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -36338.457 -36338.457 -36682.808 -36682.808 333.04333 333.04333 159797.78 159797.78 -119.53324 -119.53324 63000 -36341.487 -36341.487 -36682.664 -36682.664 329.9743 329.9743 159762.79 159762.79 242.32601 242.32601 Loop time of 53.069 on 1 procs for 1000 steps with 8000 atoms Performance: 1.628 ns/day, 14.741 hours/ns, 18.843 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 | 52.386 | 52.386 | 52.386 | 0.0 | 98.71 Neigh | 0.041117 | 0.041117 | 0.041117 | 0.0 | 0.08 Comm | 0.059265 | 0.059265 | 0.059265 | 0.0 | 0.11 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.51235 | 0.51235 | 0.51235 | 0.0 | 0.97 Other | | 0.07037 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5057.00 ave 5057 max 5057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227584.0 ave 227584 max 227584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227584 Ave neighs/atom = 28.448000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.227212106852, Press = -0.450344521727291 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -36341.487 -36341.487 -36682.664 -36682.664 329.9743 329.9743 159762.79 159762.79 242.32601 242.32601 64000 -36351.764 -36351.764 -36690.449 -36690.449 327.56276 327.56276 159781.84 159781.84 249.13778 249.13778 Loop time of 61.7036 on 1 procs for 1000 steps with 8000 atoms Performance: 1.400 ns/day, 17.140 hours/ns, 16.207 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.992 | 60.992 | 60.992 | 0.0 | 98.85 Neigh | 0.09809 | 0.09809 | 0.09809 | 0.0 | 0.16 Comm | 0.03972 | 0.03972 | 0.03972 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.53988 | 0.53988 | 0.53988 | 0.0 | 0.87 Other | | 0.03401 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078.00 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227446.0 ave 227446 max 227446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227446 Ave neighs/atom = 28.430750 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.214245167556, Press = -0.501516387088738 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -36351.764 -36351.764 -36690.449 -36690.449 327.56276 327.56276 159781.84 159781.84 249.13778 249.13778 65000 -36336.747 -36336.747 -36685.372 -36685.372 337.17635 337.17635 159762.78 159762.78 249.65384 249.65384 Loop time of 56.306 on 1 procs for 1000 steps with 8000 atoms Performance: 1.534 ns/day, 15.641 hours/ns, 17.760 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.528 | 55.528 | 55.528 | 0.0 | 98.62 Neigh | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.28 Comm | 0.059819 | 0.059819 | 0.059819 | 0.0 | 0.11 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.45376 | 0.45376 | 0.45376 | 0.0 | 0.81 Other | | 0.1044 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227548.0 ave 227548 max 227548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227548 Ave neighs/atom = 28.443500 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.192458095539, Press = -1.14050251272769 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -36336.747 -36336.747 -36685.372 -36685.372 337.17635 337.17635 159762.78 159762.78 249.65384 249.65384 66000 -36337.308 -36337.308 -36686.181 -36686.181 337.41706 337.41706 159699.25 159699.25 489.74208 489.74208 Loop time of 58.9419 on 1 procs for 1000 steps with 8000 atoms Performance: 1.466 ns/day, 16.373 hours/ns, 16.966 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.41 | 58.41 | 58.41 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058585 | 0.058585 | 0.058585 | 0.0 | 0.10 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.43626 | 0.43626 | 0.43626 | 0.0 | 0.74 Other | | 0.03748 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227678.0 ave 227678 max 227678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227678 Ave neighs/atom = 28.459750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201356258124, Press = -0.848315502135495 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -36337.308 -36337.308 -36686.181 -36686.181 337.41706 337.41706 159699.25 159699.25 489.74208 489.74208 67000 -36345.186 -36345.186 -36692.325 -36692.325 335.74015 335.74015 159836.73 159836.73 -494.50956 -494.50956 Loop time of 56.936 on 1 procs for 1000 steps with 8000 atoms Performance: 1.517 ns/day, 15.816 hours/ns, 17.564 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.39 | 56.39 | 56.39 | 0.0 | 99.04 Neigh | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.04 Comm | 0.051036 | 0.051036 | 0.051036 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.42229 | 0.42229 | 0.42229 | 0.0 | 0.74 Other | | 0.05062 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061.00 ave 5061 max 5061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227666.0 ave 227666 max 227666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227666 Ave neighs/atom = 28.458250 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.221469077885, Press = -0.732607172516853 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -36345.186 -36345.186 -36692.325 -36692.325 335.74015 335.74015 159836.73 159836.73 -494.50956 -494.50956 68000 -36336.59 -36336.59 -36683.801 -36683.801 335.80946 335.80946 159788.21 159788.21 -63.790194 -63.790194 Loop time of 63.552 on 1 procs for 1000 steps with 8000 atoms Performance: 1.360 ns/day, 17.653 hours/ns, 15.735 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.738 | 62.738 | 62.738 | 0.0 | 98.72 Neigh | 0.16156 | 0.16156 | 0.16156 | 0.0 | 0.25 Comm | 0.090498 | 0.090498 | 0.090498 | 0.0 | 0.14 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.53199 | 0.53199 | 0.53199 | 0.0 | 0.84 Other | | 0.03024 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227654.0 ave 227654 max 227654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227654 Ave neighs/atom = 28.456750 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.230625522311, Press = -0.508201090028977 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -36336.59 -36336.59 -36683.801 -36683.801 335.80946 335.80946 159788.21 159788.21 -63.790194 -63.790194 69000 -36342.565 -36342.565 -36687.456 -36687.456 333.5657 333.5657 159793.65 159793.65 171.47567 171.47567 Loop time of 76.0776 on 1 procs for 1000 steps with 8000 atoms Performance: 1.136 ns/day, 21.133 hours/ns, 13.144 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.042 | 75.042 | 75.042 | 0.0 | 98.64 Neigh | 0.085661 | 0.085661 | 0.085661 | 0.0 | 0.11 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.15 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.78778 | 0.78778 | 0.78778 | 0.0 | 1.04 Other | | 0.05136 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5069.00 ave 5069 max 5069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227676.0 ave 227676 max 227676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227676 Ave neighs/atom = 28.459500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.225072159703, Press = -0.792344627581992 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -36342.565 -36342.565 -36687.456 -36687.456 333.5657 333.5657 159793.65 159793.65 171.47567 171.47567 70000 -36332.841 -36332.841 -36679.824 -36679.824 335.58849 335.58849 159718.52 159718.52 460.38766 460.38766 Loop time of 76.5277 on 1 procs for 1000 steps with 8000 atoms Performance: 1.129 ns/day, 21.258 hours/ns, 13.067 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 | 75.499 | 75.499 | 75.499 | 0.0 | 98.66 Neigh | 0.26513 | 0.26513 | 0.26513 | 0.0 | 0.35 Comm | 0.08542 | 0.08542 | 0.08542 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.58753 | 0.58753 | 0.58753 | 0.0 | 0.77 Other | | 0.09047 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5079.00 ave 5079 max 5079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227680.0 ave 227680 max 227680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227680 Ave neighs/atom = 28.460000 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.243821580171, Press = -0.237661620083491 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -36332.841 -36332.841 -36679.824 -36679.824 335.58849 335.58849 159718.52 159718.52 460.38766 460.38766 71000 -36347.417 -36347.417 -36689.563 -36689.563 330.91095 330.91095 159717.38 159717.38 303.13539 303.13539 Loop time of 76.3232 on 1 procs for 1000 steps with 8000 atoms Performance: 1.132 ns/day, 21.201 hours/ns, 13.102 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.224 | 75.224 | 75.224 | 0.0 | 98.56 Neigh | 0.20416 | 0.20416 | 0.20416 | 0.0 | 0.27 Comm | 0.080063 | 0.080063 | 0.080063 | 0.0 | 0.10 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.71446 | 0.71446 | 0.71446 | 0.0 | 0.94 Other | | 0.1001 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043.00 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227346.0 ave 227346 max 227346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227346 Ave neighs/atom = 28.418250 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.255485834526, Press = -0.967441706891525 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -36347.417 -36347.417 -36689.563 -36689.563 330.91095 330.91095 159717.38 159717.38 303.13539 303.13539 72000 -36339.88 -36339.88 -36679.585 -36679.585 328.55046 328.55046 159711.19 159711.19 136.58887 136.58887 Loop time of 73.959 on 1 procs for 1000 steps with 8000 atoms Performance: 1.168 ns/day, 20.544 hours/ns, 13.521 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.798 | 72.798 | 72.798 | 0.0 | 98.43 Neigh | 0.2465 | 0.2465 | 0.2465 | 0.0 | 0.33 Comm | 0.063515 | 0.063515 | 0.063515 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.75754 | 0.75754 | 0.75754 | 0.0 | 1.02 Other | | 0.09371 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078.00 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227796.0 ave 227796 max 227796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227796 Ave neighs/atom = 28.474500 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.241186680306, Press = -0.246066549419156 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -36339.88 -36339.88 -36679.585 -36679.585 328.55046 328.55046 159711.19 159711.19 136.58887 136.58887 73000 -36348.594 -36348.594 -36687.229 -36687.229 327.51538 327.51538 159774.11 159774.11 89.600152 89.600152 Loop time of 75.1727 on 1 procs for 1000 steps with 8000 atoms Performance: 1.149 ns/day, 20.881 hours/ns, 13.303 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.351 | 74.351 | 74.351 | 0.0 | 98.91 Neigh | 0.13369 | 0.13369 | 0.13369 | 0.0 | 0.18 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.14 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.53911 | 0.53911 | 0.53911 | 0.0 | 0.72 Other | | 0.04146 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227692.0 ave 227692 max 227692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227692 Ave neighs/atom = 28.461500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.221948842085, Press = -0.371739890779609 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -36348.594 -36348.594 -36687.229 -36687.229 327.51538 327.51538 159774.11 159774.11 89.600152 89.600152 74000 -36338.69 -36338.69 -36683.175 -36683.175 333.17261 333.17261 159834.32 159834.32 -442.0922 -442.0922 Loop time of 81.3954 on 1 procs for 1000 steps with 8000 atoms Performance: 1.061 ns/day, 22.610 hours/ns, 12.286 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 | 80.321 | 80.321 | 80.321 | 0.0 | 98.68 Neigh | 0.25524 | 0.25524 | 0.25524 | 0.0 | 0.31 Comm | 0.11329 | 0.11329 | 0.11329 | 0.0 | 0.14 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.63381 | 0.63381 | 0.63381 | 0.0 | 0.78 Other | | 0.07212 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5079.00 ave 5079 max 5079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227834.0 ave 227834 max 227834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227834 Ave neighs/atom = 28.479250 Neighbor list builds = 6 Dangerous builds = 0 159810.282904246 LAMMPS calculation completed