LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000302076 secs Initial system volume: 31710.5281386213 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.11476 ghost atom cutoff = 6.11476 binsize = 3.05738, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.11476 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17739.084 -17739.084 -17820 -17820 313.15 313.15 31710.528 31710.528 2725.4706 2725.4706 1000 -17661.037 -17661.037 -17741.128 -17741.128 309.95898 309.95898 31707.191 31707.191 2362.1212 2362.1212 Loop time of 3.58591 on 1 procs for 1000 steps with 2000 atoms Performance: 24.094 ns/day, 0.996 hours/ns, 278.869 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3677 | 3.3677 | 3.3677 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14928 | 0.14928 | 0.14928 | 0.0 | 4.16 Other | | 0.05013 | | | 1.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17661.037 -17661.037 -17741.128 -17741.128 309.95898 309.95898 31707.191 31707.191 2362.1212 2362.1212 2000 -17657.68 -17657.68 -17734.902 -17734.902 298.85637 298.85637 31725.014 31725.014 -711.03396 -711.03396 Loop time of 4.12328 on 1 procs for 1000 steps with 2000 atoms Performance: 20.954 ns/day, 1.145 hours/ns, 242.526 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8659 | 3.8659 | 3.8659 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058645 | 0.058645 | 0.058645 | 0.0 | 1.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18855 | 0.18855 | 0.18855 | 0.0 | 4.57 Other | | 0.01014 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17647.369 -17647.369 -17728.865 -17728.865 315.4 315.4 31735.682 31735.682 -1783.5436 -1783.5436 3000 -17652.405 -17652.405 -17735.971 -17735.971 323.4107 323.4107 31719.367 31719.367 71.781717 71.781717 Loop time of 3.97627 on 1 procs for 1000 steps with 2000 atoms Performance: 21.729 ns/day, 1.105 hours/ns, 251.492 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7261 | 3.7261 | 3.7261 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058326 | 0.058326 | 0.058326 | 0.0 | 1.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18197 | 0.18197 | 0.18197 | 0.0 | 4.58 Other | | 0.009862 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17652.405 -17652.405 -17735.971 -17735.971 323.4107 323.4107 31719.367 31719.367 71.781717 71.781717 4000 -17646.615 -17646.615 -17735.424 -17735.424 343.70075 343.70075 31724.644 31724.644 718.28333 718.28333 Loop time of 4.13564 on 1 procs for 1000 steps with 2000 atoms Performance: 20.892 ns/day, 1.149 hours/ns, 241.800 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9249 | 3.9249 | 3.9249 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078726 | 0.078726 | 0.078726 | 0.0 | 1.90 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 2.94 Other | | 0.01021 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17646.615 -17646.615 -17735.424 -17735.424 343.70075 343.70075 31724.644 31724.644 718.28333 718.28333 5000 -17650.951 -17650.951 -17738.201 -17738.201 337.66469 337.66469 31716.625 31716.625 1347.7007 1347.7007 Loop time of 4.05311 on 1 procs for 1000 steps with 2000 atoms Performance: 21.317 ns/day, 1.126 hours/ns, 246.724 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8148 | 3.8148 | 3.8148 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018251 | 0.018251 | 0.018251 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21016 | 0.21016 | 0.21016 | 0.0 | 5.19 Other | | 0.009919 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 326.861204631106, Press = -128.605199415432 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17650.951 -17650.951 -17738.201 -17738.201 337.66469 337.66469 31716.625 31716.625 1347.7007 1347.7007 6000 -17649.19 -17649.19 -17737.25 -17737.25 340.79848 340.79848 31734.524 31734.524 -906.26953 -906.26953 Loop time of 3.59525 on 1 procs for 1000 steps with 2000 atoms Performance: 24.032 ns/day, 0.999 hours/ns, 278.145 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.303 | 3.303 | 3.303 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068678 | 0.068678 | 0.068678 | 0.0 | 1.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21338 | 0.21338 | 0.21338 | 0.0 | 5.94 Other | | 0.01017 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851239335477, Press = 28.9005865348705 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17649.19 -17649.19 -17737.25 -17737.25 340.79848 340.79848 31734.524 31734.524 -906.26953 -906.26953 7000 -17647.595 -17647.595 -17732.389 -17732.389 328.16221 328.16221 31705.48 31705.48 1759.4145 1759.4145 Loop time of 4.09585 on 1 procs for 1000 steps with 2000 atoms Performance: 21.095 ns/day, 1.138 hours/ns, 244.150 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8622 | 3.8622 | 3.8622 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018494 | 0.018494 | 0.018494 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16483 | 0.16483 | 0.16483 | 0.0 | 4.02 Other | | 0.05032 | | | 1.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 m6000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.741797614476, Press = -20.4887503749132 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17661.884 -17661.884 -17740.644 -17740.644 304.80947 304.80947 31706.624 31706.624 1575.0568 1575.0568 8000 -17662.605 -17662.605 -17743.17 -17743.17 311.79419 311.79419 31732.102 31732.102 -740.84837 -740.84837 Loop time of 4.10078 on 1 procs for 1000 steps with 2000 atoms Performance: 21.069 ns/day, 1.139 hours/ns, 243.856 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.908 | 3.908 | 3.908 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14407 | 0.14407 | 0.14407 | 0.0 | 3.51 Other | | 0.03006 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810951104952, Press = -18.072307206115 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17662.605 -17662.605 -17743.17 -17743.17 311.79419 311.79419 31732.102 31732.102 -740.84837 -740.84837 9000 -17658.975 -17658.975 -17740.831 -17740.831 316.79389 316.79389 31750.526 31750.526 -2533.7801 -2533.7801 Loop time of 4.03046 on 1 procs for 1000 steps with 2000 atoms Performance: 21.437 ns/day, 1.120 hours/ns, 248.111 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8186 | 3.8186 | 3.8186 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038357 | 0.038357 | 0.038357 | 0.0 | 0.95 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.16354 | 0.16354 | 0.16354 | 0.0 | 4.06 Other | | 0.009886 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.186127129732, Press = -9.06006914459012 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17658.975 -17658.975 -17740.831 -17740.831 316.79389 316.79389 31750.526 31750.526 -2533.7801 -2533.7801 10000 -17661.882 -17661.882 -17742.39 -17742.39 311.57517 311.57517 31756.734 31756.734 -2667.1692 -266753 Loop time of 3.95714 on 1 procs for 1000 steps with 2000 atoms Performance: 21.834 ns/day, 1.099 hours/ns, 252.707 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6468 | 3.6468 | 3.6468 | 0.0 | 92.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077658 | 0.077658 | 0.077658 | 0.0 | 1.96 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.20308 | 0.20308 | 0.20308 | 0.0 | 5.13 Other | | 0.02953 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.073804195815, Press = -13.3985662190096 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17677.691 -17677.691 -17753.088 -17753.088 291.7951 291.7951 31749.661 31749.661 -2057.653 -2057.653 11000 -17681.245 -17681.245 -17750.2 -17750.2 266.86392 266.86392 31735.289 31735.289 -753.68602 -753.68602 Loop time of 4.08474 on 1 procs for 1000 steps with 2000 atoms Performance: 21.152 ns/day, 1.135 hours/ns, 244.814 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9319 | 3.9319 | 3.9319 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018251 | 0.018251 | 0.018251 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12461 | 0.12461 | 0.12461 | 0.0 | 3.05 Other | | 0.009948 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.369985038965, Press = -13.4878202295687 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17681.245 -17681.245 -17750.2 -17750.2 266.86392 266.86392 31735.289 31735.289 -753.68602 -753.68602 12000 -17680.854 -17680.854 -17751.898 -17751.898 274.94807 274.94807 31744.573 31744.573 -1899.6284 -1899.6284 Loop time of 3.85123 on 1 procs for 1000 steps with 2000 atoms Performance: 22.434 ns/day, 1.070 hours/ns, 259.657 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6602 | 3.6602 | 3.6602 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018022 | 0.018022 | 0.018022 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 4.23 Other | | 0.009877 | | | 0.26 Nlocal: Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841964443114, Press = 7.69368288036946 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17653.555 -17653.555 -17736.874 -17736.874 322.45209 322.45209 31707.744 31707.744 2472.1412 2472.1412 13000 -17649.865 -17649.865 -17734.666 -17734.666 328.18997 328.18997 31726.615 31726.615 -93.07617 -93.07617 Loop time of 4.08206 on 1 procs for 1000 steps with 2000 atoms Performance: 21.166 ns/day, 1.134 hours/ns, 244.974 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 | 3.8698 | 3.8698 | 3.8698 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16418 | 0.16418 | 0.16418 | 0.0 | 4.02 Other | | 0.02993 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715720416422, Press = 1.06888662073372 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17649.865 -17649.865 -17734.666 -17734.666 328.18997 328.18997 31726.615 31726.615 -93.07617 -93.07617 14000 -17647.586 -17647.586 -17733.979 -17733.979 334.34692 334.34692 31714.506 31714.506 615.53598 615.53598 Loop time of 4.11152 on 1 procs for 1000 steps with 2000 atoms Performance: 21.014 ns/day, 1.142 hours/ns, 243.219 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.878 | 3.878 | 3.878 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038569 | 0.038569 | 0.038569 | 0.0 | 0.94 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18481 | 0.18481 | 0.18481 | 0.0 | 4.49 Other | | 0.01008 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738647274668, Press = 4.22462956166992 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17647.586 -17647.586 -17733.979 -17733.979 334.34692 334.34692 31714.506 31714.506 615.53598 615.53598 15000 -17645.492 -17645.492 -17732.917 -17732.917 338.34354 338.34354 31713.451 31713.451 1281.2557 1281.2557 Loop time of 4.16776 on 1 procs for 1000 steps with 2000 atoms Performance: 20.731 ns/day, 1.158 hours/ns, 239.937 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9553 | 3.9553 | 3.9553 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078607 | 0.078607 | 0.078607 | 0.0 | 1.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12373 | 0.12373 | 0.12373 | 0.0 | 2.97 Other | | 0.01011 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762871298213, Press = 5.57908168184897 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17645.492 -17645.492 -17732.917 -17732.917 338.34354 338.34354 31713.451 31713.451 1281.2557 1281.2557 16000 -17650.346 -17650.346 -17735.917 -17735.917 331.16997 331.16997 31703.376 31703.376 2456.7287 2456.7287 Loop time of 4.02932 on 1 procs for 1000 steps with 2000 atoms Performance: 21.443 ns/day, 1.119 hours/ns, 248.181 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7976 | 3.7976 | 3.7976 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038306 | 0.038306 | 0.038306 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18333 | 0.18333 | 0.18333 | 0.0 | 4.55 Other | | 0.01003 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.075240095606, Press = 4.63679026057607 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17650.346 -17650.346 -17735.917 -17735.917 331.16997 331.16997 31703.376 31703.376 2456.7287 2456.7287 17000 -17645.682 -17645.682 -17732.897 -17732.897 337.53168 337.53168 31737.738 31737.738 -1559.2013 -1559.2013 Loop time of 3.45073 on 1 procs for 1000 steps with 2000 atoms Performance: 25.038 ns/day, 0.959 hours/ns, 289.794 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2781 | 3.2781 | 3.2781 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12408 | 0.12408 | 0.12408 | 0.0 | 3.60 Other | | 0.03016 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215866318655, Press = 5.36900375826085 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17645.682 -17645.682 -17732.897 -17732.897 337.53168 337.53168 31737.738 31737.738 -1559.2013 -1559.2013 18000 -17650.044 -17650.044 -17735.877 -17735.877 332.18026 332.18026 31721.787 31721.787 531.60566 531.60566 Loop time of 3.60388 on 1 procs for 1000 steps with 2000 atoms Performance: 23.974 ns/day, 1.001 hours/ns, 277.479 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4121 | 3.4121 | 3.4121 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038175 | 0.038175 | 0.038175 | 0.0 | 1.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12365 | 0.12365 | 0.12365 | 0.0 | 3.43 Other | | 0.02995 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465461410476, Press = 0.417704340005058 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17650.044 -17650.044 -17735.877 -17735.877 332.18026 332.18026 31721.787 31721.787 531.60566 531.60566 19000 -17645.286 -17645.286 -17733.541 -17733.541 341.55595 341.55595 31711.14 31711.14 1668.655 1668.655 Loop time of 4.07243 on 1 procs for 1000 steps with 2000 atoms Performance: 21.216 ns/day, 1.131 hours/ns, 245.553 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8404 | 3.8404 | 3.8404 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 0.45 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18394 | 0.18394 | 0.18394 | 0.0 | 4.52 Other | | 0.02994 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.517159300308, Press = 5.04383839161001 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17645.286 -17645.286 -17733.541 -17733.541 341.55595 341.55595 31711.14 31711.14 1668.655 1668.655 20000 -17651.042 -17651.042 -17737.937 -17737.937 336.29256 336.29256 31760.541 31760.541 -3178.2844 -3178.2844 Loop time of 4.13539 on 1 procs for 1000 steps with 2000 atoms Performance: 20.893 ns/day, 1.149 hours/ns, 241.815 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8394 | 3.8394 | 3.8394 | 0.0 | 92.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0586 | 0.0586 | 0.0586 | 0.0 | 1.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22542 | 0.22542 | 0.22542 | 0.0 | 5.45 Other | | 0.01197 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.659147319363, Press = 2.44811369629526 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17651.042 -17651.042 -17737.937 -17737.937 336.29256 336.29256 31760.541 31760.541 -3178.2844 -3178.2844 21000 -17646.602 -17646.602 -17734.312 -17734.312 339.44798 339.44798 31718.109 31718.109 1252.0307 1252.0307 Loop time of 4.06036 on 1 procs for 1000 steps with 2000 atoms Performance: 21.279 ns/day, 1.128 hours/ns, 246.284 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 | 3.8076 | 3.8076 | 3.8076 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058461 | 0.058461 | 0.058461 | 0.0 | 1.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14416 | 0.14416 | 0.14416 | 0.0 | 3.55 Other | | 0.05007 | | | 1.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.761841331732, Press = 1.93870148629885 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17646.602 -17646.602 -17734.312 -17734.312 339.44798 339.44798 31718.109 31718.109 1252.0307 1252.0307 22000 -17649.492 -17649.492 -17735.283 -17735.283 332.02134 332.02134 31722.453 31722.453 406.97615 406.97615 Loop time of 2.96671 on 1 procs for 1000 steps with 2000 atoms Performance: 29.123 ns/day, 0.824 hours/ns, 337.074 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 | 2.7747 | 2.7747 | 2.7747 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16412 | 0.16412 | 0.16412 | 0.0 | 5.53 Other | | 0.009905 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.73984725718, Press = 4.28906782948725 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17649.492 -17649.492 -17735.283 -17735.283 332.02134 332.02134 31722.453 31722.453 406.97615 406.97615 23000 -17649.898 -17649.898 -17735.128 -17735.128 329.84978 329.84978 31753.771 31753.771 -2854.1928 -2854.1928 Loop time of 3.90872 on 1 procs for 1000 steps with 2000 atoms Performance: 22.104 ns/day, 1.086 hours/ns, 255.839 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7364 | 3.7364 | 3.7364 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038318 | 0.038318 | 0.038318 | 0.0 | 0.98 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10378 | 0.10378 | 0.10378 | 0.0 | 2.66 Other | | 0.03017 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.723257641648, Press = -0.737517356012789 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17649.898 -17649.898 -17735.128 -17735.128 329.84978 329.84978 31753.771 31753.771 -2854.1928 -2854.1928 24000 -17651.481 -17651.481 -17736.272 -17736.272 328.14797 328.14797 31692.45 31692.45 3648.6285 3648.6285 Loop time of 4.03203 on 1 procs for 1000 steps with 2000 atoms Performance: 21.428 ns/day, 1.120 hours/ns, 248.014 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.859 | 3.859 | 3.859 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038265 | 0.038265 | 0.038265 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12484 | 0.12484 | 0.12484 | 0.0 | 3.10 Other | | 0.009905 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.687442931704, Press = 4.99039750143237 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17651.481 -17651.481 -17736.272 -17736.272 328.14797 328.14797 31692.45 31692.45 3648.6285 3648.6285 25000 -17645.192 -17645.192 -17731.731 -17731.731 334.91467 334.91467 31755.281 31755.281 -3283.4864 -3283.4864 Loop time of 4.07732 on 1 procs for 1000 steps with 2000 atoms Performance: 21.190 ns/day, 1.133 hours/ns, 245.259 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 | 3.8045 | 3.8045 | 3.8045 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018279 | 0.018279 | 0.018279 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20443 | 0.20443 | 0.20443 | 0.0 | 5.01 Other | | 0.05012 | | | 1.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.781047831344, Press = -1.07243018520357 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17645.192 -17645.192 -17731.731 -17731.731 334.91467 334.91467 31755.281 31755.281 -3283.4864 -3283.4864 26000 -17650.781 -17650.781 -17738.281 -17738.281 338.63445 338.63445 31735.786 31735.786 -534.53398 -534.53398 Loop time of 4.09592 on 1 procs for 1000 steps with 2000 atoms Performance: 21.094 ns/day, 1.138 hours/ns, 244.146 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8616 | 3.8616 | 3.8616 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018403 | 0.018403 | 0.018403 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20579 | 0.20579 | 0.20579 | 0.0 | 5.02 Other | | 0.0101 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.86661055167, Press = 1.86767743410788 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17650.781 -17650.781 -17738.281 -17738.281 338.63445 338.63445 31735.786 31735.786 -534.53398 -534.53398 27000 -17646.97 -17646.97 -17734.458 -17734.458 338.58525 338.58525 31722.737 31722.737 334.3341 334.3341 Loop time of 4.07599 on 1 procs for 1000 steps with 2000 atoms Performance: 21.197 ns/day, 1.132 hours/ns, 245.339 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8826 | 3.8826 | 3.8826 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16505 | 0.16505 | 0.16505 | 0.0 | 4.05 Other | | 0.01007 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.916260343805, Press = 2.45997306654963 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17646.97 -17646.97 -17734.458 -17734.458 338.58525 338.58525 31722.737 31722.737 334.3341 334.3341 28000 -17646.811 -17646.811 -17736.621 -17736.621 347.57247 347.57247 31733.819 31733.819 -408.15049 -408.15049 Loop time of 2.92916 on 1 procs for 1000 steps with 2000 atoms Performance: 29.496 ns/day, 0.814 hours/ns, 341.394 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.775 | 2.775 | 2.775 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020767 | 0.020767 | 0.020767 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12362 | 0.12362 | 0.12362 | 0.0 | 4.22 Other | | 0.00977 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.888364699809, Press = -1.28366599912135 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17646.811 -17646.811 -17736.621 -17736.621 347.57247 347.57247 31733.819 31733.819 -408.15049 -408.15049 29000 -17653.183 -17653.183 -17737.754 -17737.754 327.29815 327.29815 31707.651 31707.651 2064.9699 2064.9699 Loop time of 3.19107 on 1 procs for 1000 steps with 2000 atoms Performance: 27.076 ns/day, 0.886 hours/ns, 313.374 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9786 | 2.9786 | 2.9786 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017942 | 0.017942 | 0.017942 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16465 | 0.16465 | 0.16465 | 0.0 | 5.16 Other | | 0.02982 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.762566843909, Press = 4.30034141577018 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17653.183 -17653.183 -17737.754 -17737.754 327.29815 327.29815 31707.651 31707.651 2064.9699 2064.9699 30000 -17648.929 -17648.929 -17733.685 -17733.685 328.01437 328.01437 31733.603 31733.603 -796.44423 -796.44423 Loop time of 3.72256 on 1 procs for 1000 steps with 2000 atoms Performance: 23.210 ns/day, 1.034 hours/ns, 268.632 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4304 | 3.4304 | 3.4304 | 0.0 | 92.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017951 | 0.017951 | 0.017951 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24433 | 0.24433 | 0.24433 | 0.0 | 6.56 Other | | 0.02986 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.666888513574, Press = -0.515432711100321 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17648.929 -17648.929 -17733.685 -17733.685 328.01437 328.01437 31733.603 31733.603 -796.44423 -796.44423 31000 -17649.555 -17649.555 -17733.282 -17733.282 324.03046 324.03046 31714.518 31714.518 991.72967 991.72967 Loop time of 4.01179 on 1 procs for 1000 steps with 2000 atoms Performance: 21.537 ns/day, 1.114 hours/ns, 249.265 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8384 | 3.8384 | 3.8384 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018047 | 0.018047 | 0.018047 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14542 | 0.14542 | 0.14542 | 0.0 | 3.62 Other | | 0.009848 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.521735269453, Press = 3.02554889271013 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17649.555 -17649.555 -17733.282 -17733.282 324.03046 324.03046 31714.518 31714.518 991.72967 991.72967 32000 -17652.55 -17652.55 -17735.268 -17735.268 320.12705 320.12705 31701.007 31701.007 2373.0809 2373.0809 Loop time of 3.98032 on 1 procs for 1000 steps with 2000 atoms Performance: 21.707 ns/day, 1.106 hours/ns, 251.236 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7871 | 3.7871 | 3.7871 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017725 | 0.017725 | 0.017725 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1453 | 0.1453 | 0.1453 | 0.0 | 3.65 Other | | 0.03017 | | | 0.76 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491950460699, Press = 0.156419098045578 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17652.55 -17652.55 -17735.268 -17735.268 320.12705 320.12705 31701.007 31701.007 2373.0809 2373.0809 33000 -17652.003 -17652.003 -17734.968 -17734.968 321.08322 321.08322 31746.112 31746.112 -1966.9926 -1966.9926 Loop time of 3.3564 on 1 procs for 1000 steps with 2000 atoms Performance: 25.742 ns/day, 0.932 hours/ns, 297.938 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1818 | 3.1818 | 3.1818 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0178 | 0.0178 | 0.0178 | 0.0 | 0.53 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12696 | 0.12696 | 0.12696 | 0.0 | 3.78 Other | | 0.02977 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43243122385, Press = 3.12045051686723 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17652.003 -17652.003 -17734.968 -17734.968 321.08322 321.08322 31746.112 31746.112 -1966.9926 -1966.9926 34000 -17650.307 -17650.307 -17735.384 -17735.384 329.25723 329.25723 31724.426 31724.426 -219.0471 -219.0471 Loop time of 2.51044 on 1 procs for 1000 steps with 2000 atoms Performance: 34.416 ns/day, 0.697 hours/ns, 398.337 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3461 | 2.3461 | 2.3461 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03825 | 0.03825 | 0.03825 | 0.0 | 1.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11611 | 0.11611 | 0.11611 | 0.0 | 4.63 Other | | 0.009951 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.5028199662, Press = -2.04500776317955 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17650.307 -17650.307 -17735.384 -17735.384 329.25723 329.25723 31724.426 31724.426 -219.0471 -219.0471 35000 -17648.919 -17648.919 -17735.055 -17735.055 333.35656 333.35656 31704.234 31704.234 1774.8289 1774.8289 Loop time of 3.9407 on 1 procs for 1000 steps with 2000 atoms Performance: 21.925 ns/day, 1.095 hours/ns, 253.762 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.747 | 3.747 | 3.747 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.97 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14554 | 0.14554 | 0.14554 | 0.0 | 3.69 Other | | 0.009948 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.520437108404, Press = 2.53031694743327 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17648.919 -17648.919 -17735.055 -17735.055 333.35656 333.35656 31704.234 31704.234 1774.8289 1774.8289 36000 -17650.665 -17650.665 -17735.641 -17735.641 328.86282 328.86282 31749.444 31749.444 -2382.1799 -2382.1799 Loop time of 4.00068 on 1 procs for 1000 steps with 2000 atoms Performance: 21.596 ns/day, 1.111 hours/ns, 249.958 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 | 3.7882 | 3.7882 | 3.7882 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058091 | 0.058091 | 0.058091 | 0.0 | 1.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14449 | 0.14449 | 0.14449 | 0.0 | 3.61 Other | | 0.00988 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.567704817168, Press = 0.282758770024206 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17650.665 -17650.665 -17735.641 -17735.641 328.86282 328.86282 31749.444 31749.444 -2382.1799 -2382.1799 37000 -17644.775 -17644.775 -17733.422 -17733.422 343.07068 343.07068 31745.99 31745.99 -1787.2688 -1787.2688 Loop time of 2.70552 on 1 procs for 1000 steps with 2000 atoms Performance: 31.935 ns/day, 0.752 hours/ns, 369.614 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5501 | 2.5501 | 2.5501 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038621 | 0.038621 | 0.038621 | 0.0 | 1.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10644 | 0.10644 | 0.10644 | 0.0 | 3.93 Other | | 0.01033 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.575703893274, Press = 1.986642320406 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17644.775 -17644.775 -17733.422 -17733.422 343.07068 343.07068 31745.99 31745.99 -1787.2688 -1787.2688 38000 -17650.783 -17650.783 -17737.64 -17737.64 336.14541 336.14541 31715.209 31715.209 1462.3561 1462.3561 Loop time of 3.14727 on 1 procs for 1000 steps with 2000 atoms Performance: 27.452 ns/day, 0.874 hours/ns, 317.736 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9328 | 2.9328 | 2.9328 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18617 | 0.18617 | 0.18617 | 0.0 | 5.92 Other | | 0.009955 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.639662133386, Press = -0.851680199710569 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17650.783 -17650.783 -17737.64 -17737.64 336.14541 336.14541 31715.209 31715.209 1462.3561 1462.3561 39000 -17647.659 -17647.659 -17734.832 -17734.832 337.36871 337.36871 31721.077 31721.077 753.59217 753.59217 Loop time of 3.17486 on 1 procs for 1000 steps with 2000 atoms Performance: 27.214 ns/day, 0.882 hours/ns, 314.974 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0412 | 3.0412 | 3.0412 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018108 | 0.018108 | 0.018108 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10559 | 0.10559 | 0.10559 | 0.0 | 3.33 Other | | 0.009983 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.653405612701, Press = 1.19548328188367 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17647.659 -17647.659 -17734.832 -17734.832 337.36871 337.36871 31721.077 31721.077 753.59217 753.59217 40000 -17648.119 -17648.119 -17734.547 -17734.547 334.48474 334.48474 31752.043 31752.043 -3325.8695 -3325.8695 Loop time of 3.52406 on 1 procs for 1000 steps with 2000 atoms Performance: 24.517 ns/day, 0.979 hours/ns, 283.763 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2107 | 3.2107 | 3.2107 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037944 | 0.037944 | 0.037944 | 0.0 | 1.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26549 | 0.26549 | 0.26549 | 0.0 | 7.53 Other | | 0.009926 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.647577094012, Press = -0.409870169355582 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17648.119 -17648.119 -17734.547 -17734.547 334.48474 334.48474 31752.043 31752.043 -3325.8695 -3325.8695 41000 -17649.687 -17649.687 -17735.596 -17735.596 332.47633 332.47633 31691.7 31691.7 3571.976 3571.976 Loop time of 3.65293 on 1 procs for 1000 steps with 2000 atoms Performance: 23.652 ns/day, 1.015 hours/ns, 273.753 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.417 | 3.417 | 3.417 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038257 | 0.038257 | 0.038257 | 0.0 | 1.05 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18748 | 0.18748 | 0.18748 | 0.0 | 5.13 Other | | 0.01015 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.728609524082, Press = 3.14242750489392 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17649.687 -17649.687 -17735.596 -17735.596 332.47633 332.47633 31691.7 31691.7 3571.976 3571.976 42000 -17647.079 -17647.079 -17735.668 -17735.668 342.8462 342.8462 31738.88 31738.88 -1545.9294 -1545.9294 Loop time of 3.16784 on 1 procs for 1000 steps with 2000 atoms Performance: 27.274 ns/day, 0.880 hours/ns, 315.673 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 | 3.0029 | 3.0029 | 3.0029 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028584 | 0.028584 | 0.028584 | 0.0 | 0.90 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10621 | 0.10621 | 0.10621 | 0.0 | 3.35 Other | | 0.03008 | | | 0.95 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.769148525758, Press = -0.0480726971864453 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17647.079 -17647.079 -17735.668 -17735.668 342.8462 342.8462 31738.88 31738.88 -1545.9294 -1545.9294 43000 -17651.228 -17651.228 -17736.475 -17736.475 329.91382 329.91382 31715.047 31715.047 1265.3686 1265.3686 Loop time of 2.53825 on 1 procs for 1000 steps with 2000 atoms Performance: 34.039 ns/day, 0.705 hours/ns, 393.972 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3839 | 2.3839 | 2.3839 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01867 | 0.01867 | 0.01867 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1257 | 0.1257 | 0.1257 | 0.0 | 4.95 Other | | 0.009948 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.767304142672, Press = 1.07177705305375 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17651.228 -17651.228 -17736.475 -17736.475 329.91382 329.91382 31715.047 31715.047 1265.3686 1265.3686 44000 -17647.537 -17647.537 -17732.741 -17732.741 329.75073 329.75073 31737.647 31737.647 -1978.5811 -1978.5811 Loop time of 3.61784 on 1 procs for 1000 steps with 2000 atoms Performance: 23.882 ns/day, 1.005 hours/ns, 276.408 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.404 | 3.404 | 3.404 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14604 | 0.14604 | 0.14604 | 0.0 | 4.04 Other | | 0.04985 | | | 1.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.72983191143, Press = -0.749795640977006 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17647.537 -17647.537 -17732.741 -17732.741 329.75073 329.75073 31737.647 31737.647 -1978.5811 -1978.5811 45000 -17650.188 -17650.188 -17738.469 -17738.469 341.65689 341.65689 31716.416 31716.416 646.7548 646.7548 Loop time of 3.32351 on 1 procs for 1000 steps with 2000 atoms Performance: 25.997 ns/day, 0.923 hours/ns, 300.887 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1301 | 3.1301 | 3.1301 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018076 | 0.018076 | 0.018076 | 0.0 | 0.54 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 4.98 Other | | 0.009914 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.802380737254, Press = 1.90060830616419 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17650.188 -17650.188 -17738.469 -17738.469 341.65689 341.65689 31716.416 31716.416 646.7548 646.7548 46000 -17647.15 -17647.15 -17732.948 -17732.948 332.04951 332.04951 31736.4 31736.4 -1135.3235 -1135.3235 Loop time of 3.06585 on 1 procs for 1000 steps with 2000 atoms Performance: 28.181 ns/day, 0.852 hours/ns, 326.174 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9097 | 2.9097 | 2.9097 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10769 | 0.10769 | 0.10769 | 0.0 | 3.51 Other | | 0.03007 | | | 0.98 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.811770505273, Press = 1.35704379870763 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17647.15 -17647.15 -17732.948 -17732.948 332.04951 332.04951 31736.4 31736.4 -1135.3235 -1135.3235 47000 -17648.777 -17648.777 -17734.943 -17734.943 333.47093 333.47093 31672.619 31672.619 5859.738 5859.738 Loop time of 2.28445 on 1 procs for 1000 steps with 2000 atoms Performance: 37.821 ns/day, 0.635 hours/ns, 437.742 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1666 | 2.1666 | 2.1666 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018081 | 0.018081 | 0.018081 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.089856 | 0.089856 | 0.089856 | 0.0 | 3.93 Other | | 0.009867 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.737133004169, Press = 0.866008507366181 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17648.777 -17648.777 -17734.943 -17734.943 333.47093 333.47093 31672.619 31672.619 5859.738 5859.738 48000 -17652.476 -17652.476 -17737.425 -17737.425 328.76004 328.76004 31772.329 31772.329 -5107.8176 -5107.8176 Loop time of 3.21802 on 1 procs for 1000 steps with 2000 atoms Performance: 26.849 ns/day, 0.894 hours/ns, 310.750 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9285 | 2.9285 | 2.9285 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058052 | 0.058052 | 0.058052 | 0.0 | 1.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20157 | 0.20157 | 0.20157 | 0.0 | 6.26 Other | | 0.02988 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.683783103513, Press = 0.620817797603036 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17652.476 -17652.476 -17737.425 -17737.425 328.76004 328.76004 31772.329 31772.329 -5107.8176 -5107.8176 49000 -17650.905 -17650.905 -17736.732 -17736.732 332.15659 332.15659 31746.692 31746.692 -1518.5203 -1518.5203 Loop time of 3.01499 on 1 procs for 1000 steps with 2000 atoms Performance: 28.657 ns/day, 0.837 hours/ns, 331.676 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8507 | 2.8507 | 2.8507 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029988 | 0.029988 | 0.029988 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12467 | 0.12467 | 0.12467 | 0.0 | 4.13 Other | | 0.00965 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.67109258406, Press = 1.89609799172196 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17650.905 -17650.905 -17736.732 -17736.732 332.15659 332.15659 31746.692 31746.692 -1518.5203 -1518.5203 50000 -17645.829 -17645.829 -17734.305 -17734.305 342.41156 342.41156 31736.971 31736.971 -1738.4661 -1738.4661 Loop time of 2.97024 on 1 procs for 1000 steps with 2000 atoms Performance: 29.089 ns/day, 0.825 hours/ns, 336.673 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8386 | 2.8386 | 2.8386 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017805 | 0.017805 | 0.017805 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10411 | 0.10411 | 0.10411 | 0.0 | 3.51 Other | | 0.009699 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.670699967675, Press = 0.658113929593558 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17645.829 -17645.829 -17734.305 -17734.305 342.41156 342.41156 31736.971 31736.971 -1738.4661 -1738.4661 51000 -17649.798 -17649.798 -17736.15 -17736.15 334.19183 334.19183 31693.316 31693.316 3485.3448 3485.3448 Loop time of 3.60437 on 1 procs for 1000 steps with 2000 atoms Performance: 23.971 ns/day, 1.001 hours/ns, 277.441 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3713 | 3.3713 | 3.3713 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037769 | 0.037769 | 0.037769 | 0.0 | 1.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16535 | 0.16535 | 0.16535 | 0.0 | 4.59 Other | | 0.02997 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.72228538144, Press = 1.02007527049375 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17649.798 -17649.798 -17736.15 -17736.15 334.19183 334.19183 31693.316 31693.316 3485.3448 3485.3448 52000 -17647.776 -17647.776 -17731.83 -17731.83 325.29682 325.29682 31737.314 31737.314 -1667.3193 -1667.3193 Loop time of 2.30526 on 1 procs for 1000 steps with 2000 atoms Performance: 37.480 ns/day, 0.640 hours/ns, 433.791 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 | 2.1475 | 2.1475 | 2.1475 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12987 | 0.12987 | 0.12987 | 0.0 | 5.63 Other | | 0.009933 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116012 ave 116012 max 116012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116012 Ave neighs/atom = 58.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.713462594234, Press = 0.509336850612457 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17647.776 -17647.776 -17731.83 -17731.83 325.29682 325.29682 31737.314 31737.314 -1667.3193 -1667.3193 53000 -17650.359 -17650.359 -17737.739 -17737.739 338.16725 338.16725 31711.554 31711.554 1577.2215 1577.2215 Loop time of 2.41256 on 1 procs for 1000 steps with 2000 atoms Performance: 35.813 ns/day, 0.670 hours/ns, 414.498 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2591 | 2.2591 | 2.2591 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017954 | 0.017954 | 0.017954 | 0.0 | 0.74 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12572 | 0.12572 | 0.12572 | 0.0 | 5.21 Other | | 0.009799 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.703378182814, Press = -0.234081644331791 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17650.359 -17650.359 -17737.739 -17737.739 338.16725 338.16725 31711.554 31711.554 1577.2215 1577.2215 54000 -17650.964 -17650.964 -17737.444 -17737.444 334.68495 334.68495 31735.538 31735.538 -902.24472 -902.24472 Loop time of 2.93875 on 1 procs for 1000 steps with 2000 atoms Performance: 29.400 ns/day, 0.816 hours/ns, 340.281 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 | 2.7863 | 2.7863 | 2.7863 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037701 | 0.037701 | 0.037701 | 0.0 | 1.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085123 | 0.085123 | 0.085123 | 0.0 | 2.90 Other | | 0.02963 | | | 1.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.6801530194, Press = 2.11426221566595 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17650.964 -17650.964 -17737.444 -17737.444 334.68495 334.68495 31735.538 31735.538 -902.24472 -902.24472 55000 -17651.563 -17651.563 -17735.208 -17735.208 323.71558 323.71558 31742.599 31742.599 -1053.9069 -1053.9069 Loop time of 3.30716 on 1 procs for 1000 steps with 2000 atoms Performance: 26.125 ns/day, 0.919 hours/ns, 302.374 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1751 | 3.1751 | 3.1751 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10454 | 0.10454 | 0.10454 | 0.0 | 3.16 Other | | 0.009673 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.585518416603, Press = 0.495605780790747 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17651.563 -17651.563 -17735.208 -17735.208 323.71558 323.71558 31742.599 31742.599 -1053.9069 -1053.9069 56000 -17651.171 -17651.171 -17735.217 -17735.217 325.26906 325.26906 31698.518 31698.518 3167.6903 3167.6903 Loop time of 2.90655 on 1 procs for 1000 steps with 2000 atoms Performance: 29.726 ns/day, 0.807 hours/ns, 344.050 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 | 2.753 | 2.753 | 2.753 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12566 | 0.12566 | 0.12566 | 0.0 | 4.32 Other | | 0.009905 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.596780578414, Press = 1.60392191448781 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17651.171 -17651.171 -17735.217 -17735.217 325.26906 325.26906 31698.518 31698.518 3167.6903 3167.6903 57000 -17651.01 -17651.01 -17735.021 -17735.021 325.13277 325.13277 31705.908 31705.908 1777.1171 1777.1171 Loop time of 3.24289 on 1 procs for 1000 steps with 2000 atoms Performance: 26.643 ns/day, 0.901 hours/ns, 308.367 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1094 | 3.1094 | 3.1094 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017931 | 0.017931 | 0.017931 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10578 | 0.10578 | 0.10578 | 0.0 | 3.26 Other | | 0.00978 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.571756909895, Press = 0.630962152994442 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17651.01 -17651.01 -17735.021 -17735.021 325.13277 325.13277 31705.908 31705.908 1777.1171 1777.1171 58000 -17648.487 -17648.487 -17735.497 -17735.497 336.73618 336.73618 31744.516 31744.516 -1805.2256 -1805.2256 Loop time of 3.45679 on 1 procs for 1000 steps with 2000 atoms Performance: 24.994 ns/day, 0.960 hours/ns, 289.285 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2247 | 3.2247 | 3.2247 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058139 | 0.058139 | 0.058139 | 0.0 | 1.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16414 | 0.16414 | 0.16414 | 0.0 | 4.75 Other | | 0.009779 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.600087412773, Press = 1.26421930311299 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17648.487 -17648.487 -17735.497 -17735.497 336.73618 336.73618 31744.516 31744.516 -1805.2256 -1805.2256 59000 -17650.831 -17650.831 -17736.701 -17736.701 332.326 332.326 31691.587 31691.587 3575.8252 3575.8252 Loop time of 4.03345 on 1 procs for 1000 steps with 2000 atoms Performance: 21.421 ns/day, 1.120 hours/ns, 247.927 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8401 | 3.8401 | 3.8401 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058177 | 0.058177 | 0.058177 | 0.0 | 1.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12514 | 0.12514 | 0.12514 | 0.0 | 3.10 Other | | 0.009956 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.621692453719, Press = -0.369638165287159 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17650.831 -17650.831 -17736.701 -17736.701 332.326 332.326 31691.587 31691.587 3575.8252 3575.8252 60000 -17647.125 -17647.125 -17733.273 -17733.273 333.40274 333.40274 31722.374 31722.374 395.66405 395.66405 Loop time of 2.70223 on 1 procs for 1000 steps with 2000 atoms Performance: 31.974 ns/day, 0.751 hours/ns, 370.064 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5292 | 2.5292 | 2.5292 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017865 | 0.017865 | 0.017865 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12531 | 0.12531 | 0.12531 | 0.0 | 4.64 Other | | 0.02988 | | | 1.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.654819120026, Press = 1.4990417980056 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17647.125 -17647.125 -17733.273 -17733.273 333.40274 333.40274 31722.374 31722.374 395.66405 395.66405 61000 -17646.594 -17646.594 -17732.857 -17732.857 333.84729 333.84729 31726.037 31726.037 109.09211 109.09211 Loop time of 2.74024 on 1 procs for 1000 steps with 2000 atoms Performance: 31.530 ns/day, 0.761 hours/ns, 364.932 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5559 | 2.5559 | 2.5559 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037968 | 0.037968 | 0.037968 | 0.0 | 1.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11656 | 0.11656 | 0.11656 | 0.0 | 4.25 Other | | 0.02983 | | | 1.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.649694203177, Press = 1.02068083853346 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17646.594 -17646.594 -17732.857 -17732.857 333.84729 333.84729 31726.037 31726.037 109.09211 109.09211 62000 -17649.892 -17649.892 -17738.029 -17738.029 341.09977 341.09977 31702.014 31702.014 2705.115 2705.115 Loop time of 2.83691 on 1 procs for 1000 steps with 2000 atoms Performance: 30.456 ns/day, 0.788 hours/ns, 352.496 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6832 | 2.6832 | 2.6832 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038124 | 0.038124 | 0.038124 | 0.0 | 1.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10559 | 0.10559 | 0.10559 | 0.0 | 3.72 Other | | 0.009916 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.692075289882, Press = 0.216018586817454 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17649.892 -17649.892 -17738.029 -17738.029 341.09977 341.09977 31702.014 31702.014 2705.115 2705.115 63000 -17648.115 -17648.115 -17734.897 -17734.897 335.85521 335.85521 31719.505 31719.505 224.68134 224.68134 Loop time of 2.77838 on 1 procs for 1000 steps with 2000 atoms Performance: 31.097 ns/day, 0.772 hours/ns, 359.921 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6459 | 2.6459 | 2.6459 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037989 | 0.037989 | 0.037989 | 0.0 | 1.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084737 | 0.084737 | 0.084737 | 0.0 | 3.05 Other | | 0.009745 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.697627054956, Press = 1.44104773158563 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17648.115 -17648.115 -17734.897 -17734.897 335.85521 335.85521 31719.505 31719.505 224.68134 224.68134 64000 -17647.367 -17647.367 -17734.316 -17734.316 336.49953 336.49953 31726.513 31726.513 -31.391691 -31.391691 Loop time of 3.65455 on 1 procs for 1000 steps with 2000 atoms Performance: 23.642 ns/day, 1.015 hours/ns, 273.632 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4208 | 3.4208 | 3.4208 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01779 | 0.01779 | 0.01779 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20603 | 0.20603 | 0.20603 | 0.0 | 5.64 Other | | 0.009858 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.643781069413, Press = -0.0727113410200496 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17647.367 -17647.367 -17734.316 -17734.316 336.49953 336.49953 31726.513 31726.513 -31.391691 -31.391691 65000 -17650.46 -17650.46 -17735.941 -17735.941 330.82101 330.82101 31757.493 31757.493 -3084.1674 -3084.1674 Loop time of 3.10349 on 1 procs for 1000 steps with 2000 atoms Performance: 27.840 ns/day, 0.862 hours/ns, 322.218 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9288 | 2.9288 | 2.9288 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017849 | 0.017849 | 0.017849 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12677 | 0.12677 | 0.12677 | 0.0 | 4.08 Other | | 0.02999 | | | 0.97 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.635438167437, Press = 1.43422734614323 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17650.46 -17650.46 -17735.941 -17735.941 330.82101 330.82101 31757.493 31757.493 -3084.1674 -3084.1674 66000 -17647.803 -17647.803 -17734.103 -17734.103 333.99033 333.99033 31695.553 31695.553 3234.773 3234.773 Loop time of 2.93649 on 1 procs for 1000 steps with 2000 atoms Performance: 29.423 ns/day, 0.816 hours/ns, 340.542 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7845 | 2.7845 | 2.7845 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 0.61 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12431 | 0.12431 | 0.12431 | 0.0 | 4.23 Other | | 0.00975 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.619573632666, Press = 0.724174049723326 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17647.803 -17647.803 -17734.103 -17734.103 333.99033 333.99033 31695.553 31695.553 3234.773 3234.773 67000 -17650.604 -17650.604 -17736.76 -17736.76 333.43185 333.43185 31731.277 31731.277 -312.42768 -312.42768 Loop time of 2.73489 on 1 procs for 1000 steps with 2000 atoms Performance: 31.592 ns/day, 0.760 hours/ns, 365.646 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6195 | 2.6195 | 2.6195 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086992 | 0.086992 | 0.086992 | 0.0 | 3.18 Other | | 0.01012 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.55652655303, Press = 0.314212062432859 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17650.604 -17650.604 -17736.76 -17736.76 333.43185 333.43185 31731.277 31731.277 -312.42768 -312.42768 68000 -17649.909 -17649.909 -17737.871 -17737.871 340.42155 340.42155 31731.751 31731.751 -775.62534 -775.62534 Loop time of 2.66679 on 1 procs for 1000 steps with 2000 atoms Performance: 32.399 ns/day, 0.741 hours/ns, 374.983 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5129 | 2.5129 | 2.5129 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12616 | 0.12616 | 0.12616 | 0.0 | 4.73 Other | | 0.0099 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.558503366693, Press = 0.687374904478795 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17649.909 -17649.909 -17737.871 -17737.871 340.42155 340.42155 31731.751 31731.751 -775.62534 -775.62534 69000 -17647.647 -17647.647 -17733.015 -17733.015 330.38525 330.38525 31749.448 31749.448 -2688.668 -2688.668 Loop time of 2.99794 on 1 procs for 1000 steps with 2000 atoms Performance: 28.820 ns/day, 0.833 hours/ns, 333.562 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 | 2.8848 | 2.8848 | 2.8848 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.085353 | 0.085353 | 0.085353 | 0.0 | 2.85 Other | | 0.009802 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538733401677, Press = 0.718409611516534 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17647.647 -17647.647 -17733.015 -17733.015 330.38525 330.38525 31749.448 31749.448 -2688.668 -2688.668 70000 -17650.384 -17650.384 -17736.997 -17736.997 335.20335 335.20335 31732.887 31732.887 -251.88767 -251.88767 Loop time of 2.69404 on 1 procs for 1000 steps with 2000 atoms Performance: 32.071 ns/day, 0.748 hours/ns, 371.190 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5206 | 2.5206 | 2.5206 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14578 | 0.14578 | 0.14578 | 0.0 | 5.41 Other | | 0.009726 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.563406585533, Press = 1.02944264655497 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memov_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17670.674 -17670.674 -17745.301 -17745.301 288.8154 288.8154 31731.391 31731.391 -499.34627 -499.34627 71000 -17669.147 -17669.147 -17744.234 -17744.234 290.59507 290.59507 31742.838 31742.838 -2065.9267 -2065.9267 Loop time of 4.07096 on 1 procs for 1000 steps with 2000 atoms Performance: 21.223 ns/day, 1.131 hours/ns, 245.642 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8565 | 3.8565 | 3.8565 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018735 | 0.018735 | 0.018735 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18577 | 0.18577 | 0.18577 | 0.0 | 4.56 Other | | 0.009887 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398263242577, Press = -0.755950046513966 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17669.147 -17669.147 -17744.234 -17744.234 290.59507 290.59507 31742.838 31742.838 -2065.9267 -2065.9267 72000 -17670.008 -17670.008 -17744.826 -17744.826 289.55367 289.55367 31796.053 31796.053 -7815.3973 -7815.3973 Loop time of 3.7855 on 1 procs for 1000 steps with 2000 atoms Performance: 22.824 ns/day, 1.052 hours/ns, 264.166 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 | 3.6117 | 3.6117 | 3.6117 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018576 | 0.018576 | 0.018576 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1255 | 0.1255 | 0.1255 | 0.0 | 3.32 Other | | 0.02969 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396799427971, Press = -1.14238741418763 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17670.008 -17670.008 -17744.826 -17744.826 289.55367 289.55367 31796.053 31796.053 -7815.3973 -7815.3973 73000 -17666.644 -17666.644 -17741.647 -17741.647 290.26682 290.26682 31740.034 31740.034 -1567.7134 -1567.7134 Loop time of 3.49685 on 1 procs for 1000 steps with 2000 atoms Performance: 24.708 ns/day, 0.971 hours/ns, 285.971 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3232 | 3.3232 | 3.3232 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018412 | 0.018412 | 0.018412 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12547 | 0.12547 | 0.12547 | 0.0 | 3.59 Other | | 0.02973 | | | 0.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425035582333, Press = -1.31477780355486 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17666.644 -17666.644 -17741.647 -17741.647 290.26682 290.26682 31740.034 31740.034 -1567.7134 -1567.7134 74000 -17670.082 -17670.082 -17744.389 -17744.389 287.5761 287.5761 31719.474 31719.474 318.5022 318.5022 Loop time of 3.75097 on 1 procs for 1000 steps with 2000 atoms Performance: 23.034 ns/day, 1.042 hours/ns, 266.598 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5779 | 3.5779 | 3.5779 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018475 | 0.018475 | 0.018475 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14478 | 0.14478 | 0.14478 | 0.0 | 3.86 Other | | 0.009798 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424944304151, Press = -1.16475012012285 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17670.082 -17670.082 -17744.389 -17744.389 287.5761 287.5761 31719.474 31719.474 318.5022 318.5022 75000 -17670.035 -17670.035 -17747.562 -17747.562 300.03844 300.03844 31723.099 31723.099 577.04644 577.04644 Loop time of 2.89787 on 1 procs for 1000 steps with 2000 atoms Performance: 29.815 ns/day, 0.805 hours/ns, 345.081 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6836 | 2.6836 | 2.6836 | 0.0 | 92.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038423 | 0.038423 | 0.038423 | 0.0 | 1.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14602 | 0.14602 | 0.14602 | 0.0 | 5.04 Other | | 0.02978 | | | 1.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43596490485, Press = -0.910225663619504 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17670.035 -17670.035 -17747.562 -17747.562 300.03844 300.03844 31723.099 31723.099 577.04644 577.04644 76000 -17669.666 -17669.666 -17744.791 -17744.791 290.74026 290.74026 31705.009 31705.009 2104.5375 2104.5375 Loop time of 2.76061 on 1 procs for 1000 steps with 2000 atoms Performance: 31.297 ns/day, 0.767 hours/ns, 362.239 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.597 | 2.597 | 2.597 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0384 | 0.0384 | 0.0384 | 0.0 | 1.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11537 | 0.11537 | 0.11537 | 0.0 | 4.18 Other | | 0.009792 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421296480925, Press = 0.0212007341931251 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17669.666 -17669.666 -17744.791 -17744.791 290.74026 290.74026 31705.009 31705.009 2104.5375 2104.5375 77000 -17671.782 -17671.782 -17747.693 -17747.693 293.78339 293.78339 31708.034 31708.034 1880.0137 1880.0137 Loop time of 3.71727 on 1 procs for 1000 steps with 2000 atoms Performance: 23.243 ns/day, 1.033 hours/ns, 269.014 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4833 | 3.4833 | 3.4833 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038556 | 0.038556 | 0.038556 | 0.0 | 1.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1655 | 0.1655 | 0.1655 | 0.0 | 4.45 Other | | 0.02986 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415899332676, Press = 0.0608583843202099 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17671.782 -17671.782 -17747.693 -17747.693 293.78339 293.78339 31708.034 31708.034 1880.0137 1880.0137 78000 -17668.353 -17668.353 -17745.169 -17745.169 297.28788 297.28788 31713.898 31713.898 1158.2667 1158.2667 Loop time of 3.07009 on 1 procs for 1000 steps with 2000 atoms Performance: 28.143 ns/day, 0.853 hours/ns, 325.724 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9549 | 2.9549 | 2.9549 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087286 | 0.087286 | 0.087286 | 0.0 | 2.84 Other | | 0.009642 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428485356299, Press = 0.156540639892926 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17668.353 -17668.353 -17745.169 -17745.169 297.28788 297.28788 31713.898 31713.898 1158.2667 1158.2667 79000 -17670.766 -17670.766 -17746.563 -17746.563 293.34197 293.34197 31728.067 31728.067 -288.0202 -288.0202 Loop time of 2.7404 on 1 procs for 1000 steps with 2000 atoms Performance: 31.528 ns/day, 0.761 hours/ns, 364.911 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5392 | 2.5392 | 2.5392 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038838 | 0.038838 | 0.038838 | 0.0 | 1.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13183 | 0.13183 | 0.13183 | 0.0 | 4.81 Other | | 0.03045 | | | 1.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42073809774, Press = 0.494491684960896 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17670.766 -17670.766 -17746.563 -17746.563 293.34197 293.34197 31728.067 31728.067 -288.0202 -288.0202 80000 -17666.735 -17666.735 -17743.479 -17743.479 297.00659 297.00659 31736.844 31736.844 -1160.8906 -1160.8906 Loop time of 3.92199 on 1 procs for 1000 steps with 2000 atoms Performance: 22.030 ns/day, 1.089 hours/ns, 254.972 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7342 | 3.7342 | 3.7342 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032449 | 0.032449 | 0.032449 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12543 | 0.12543 | 0.12543 | 0.0 | 3.20 Other | | 0.02989 | | | 0.76 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.447879099707, Press = 0.17156924661885 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17666.735 -17666.735 -17743.479 -17743.479 297.00659 297.00659 31736.844 31736.844 -1160.8906 -1160.8906 81000 -17671.291 -17671.291 -17745.756 -17745.756 288.18499 288.18499 31722.079 31722.079 193.70261 193.70261 Loop time of 3.4406 on 1 procs for 1000 steps with 2000 atoms Performance: 25.112 ns/day, 0.956 hours/ns, 290.647 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3071 | 3.3071 | 3.3071 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10555 | 0.10555 | 0.10555 | 0.0 | 3.07 Other | | 0.009719 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471993344278, Press = 0.00585607710227887 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17671.291 -17671.291 -17745.756 -17745.756 288.18499 288.18499 31722.079 31722.079 193.70261 193.70261 82000 -17669.257 -17669.257 -17745.057 -17745.057 293.35285 293.35285 31751.374 31751.374 -3084.4184 -3084.4184 Loop time of 3.08363 on 1 procs for 1000 steps with 2000 atoms Performance: 28.019 ns/day, 0.857 hours/ns, 324.293 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 | 2.9305 | 2.9305 | 2.9305 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038043 | 0.038043 | 0.038043 | 0.0 | 1.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.085589 | 0.085589 | 0.085589 | 0.0 | 2.78 Other | | 0.02952 | | | 0.96 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.477604368416, Press = -0.20913340726654 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17669.257 -17669.257 -17745.057 -17745.057 293.35285 293.35285 31751.374 31751.374 -3084.4184 -3084.4184 83000 -17668.619 -17668.619 -17746.777 -17746.777 302.48072 302.48072 31791.738 31791.738 -6836.7767 -6836.7767 Loop time of 3.2212 on 1 procs for 1000 steps with 2000 atoms Performance: 26.822 ns/day, 0.895 hours/ns, 310.443 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0482 | 3.0482 | 3.0482 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018097 | 0.018097 | 0.018097 | 0.0 | 0.56 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1252 | 0.1252 | 0.1252 | 0.0 | 3.89 Other | | 0.02966 | | | 0.92 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.4801299492, Press = -0.0864211883954041 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17668.619 -17668.619 -17746.777 -17746.777 302.48072 302.48072 31791.738 31791.738 -6836.7767 -6836.7767 84000 -17668.699 -17668.699 -17746.429 -17746.429 300.82468 300.82468 31753.535 31753.535 -3325.663 -3325.663 Loop time of 2.33886 on 1 procs for 1000 steps with 2000 atoms Performance: 36.941 ns/day, 0.650 hours/ns, 427.559 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2022 | 2.2022 | 2.2022 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 0.82 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10716 | 0.10716 | 0.10716 | 0.0 | 4.58 Other | | 0.01031 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.516484156225, Press = -0.724333237242436 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17668.699 -17668.699 -17746.429 -17746.429 300.82468 300.82468 31753.535 31753.535 -3325.663 -3325.663 85000 -17668.503 -17668.503 -17746.824 -17746.824 303.10974 303.10974 31740.036 31740.036 -1348.3072 -1348.3072 Loop time of 3.32705 on 1 procs for 1000 steps with 2000 atoms Performance: 25.969 ns/day, 0.924 hours/ns, 300.566 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1106 | 3.1106 | 3.1106 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038692 | 0.038692 | 0.038692 | 0.0 | 1.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14785 | 0.14785 | 0.1478e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16635 | 0.16635 | 0.16635 | 0.0 | 4.13 Other | | 0.009966 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.520567769364, Press = 0.734773059615014 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17649.67 -17649.67 -17734.449 -17734.449 328.10383 328.10383 31725.113 31725.113 529.76546 529.76546 86000 -17650.366 -17650.366 -17735.884 -17735.884 330.96598 330.96598 31727.797 31727.797 -164.10727 -164.10727 Loop time of 4.03725 on 1 procs for 1000 steps with 2000 atoms Performance: 21.401 ns/day, 1.121 hours/ns, 247.693 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6946 | 3.6946 | 3.6946 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058085 | 0.058085 | 0.058085 | 0.0 | 1.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27467 | 0.27467 | 0.27467 | 0.0 | 6.80 Other | | 0.009867 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.521925368954, Press = -0.64170241634312 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17650.366 -17650.366 -17735.884 -17735.884 330.96598 330.96598 31727.797 31727.797 -164.10727 -164.10727 87000 -17651.215 -17651.215 -17735.009 -17735.009 324.28982 324.28982 31707.712 31707.712 1854.9188 1854.9188 Loop time of 3.4063 on 1 procs for 1000 steps with 2000 atoms Performance: 25.365 ns/day, 0.946 hours/ns, 293.573 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1911 | 3.1911 | 3.1911 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038281 | 0.038281 | 0.038281 | 0.0 | 1.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16689 | 0.16689 | 0.16689 | 0.0 | 4.90 Other | | 0.009982 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493308039762, Press = 1.33577112768418 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (memp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17668.729 -17668.729 -17743.628 -17743.628 289.86795 289.86795 31779.277 31779.277 -5550.8552 -5550.8552 88000 -17671.68 -17671.68 -17746.291 -17746.291 288.75317 288.75317 31741.206 31741.206 -2078.1344 -2078.1344 Loop time of 2.65235 on 1 procs for 1000 steps with 2000 atoms Performance: 32.575 ns/day, 0.737 hours/ns, 377.024 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4782 | 2.4782 | 2.4782 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018272 | 0.018272 | 0.018272 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14607 | 0.14607 | 0.14607 | 0.0 | 5.51 Other | | 0.009798 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.46813888387, Press = -0.48540857504847 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17671.68 -17671.68 -17746.291 -17746.291 288.75317 288.75317 31741.206 31741.206 -2078.1344 -2078.1344 89000 -17671.89 -17671.89 -17746.546 -17746.546 288.9255 288.9255 31721.114 31721.114 535.52464 535.52464 Loop time of 3.5063 on 1 procs for 1000 steps with 2000 atoms Performance: 24.641 ns/day, 0.974 hours/ns, 285.201 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3112 | 3.3112 | 3.3112 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 4.76 Other | | 0.009722 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.459390639343, Press = -0.637364508948301 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17671.89 -17671.89 -17746.546 -17746.546 288.9255 288.9255 31721.114 31721.114 535.52464 535.52464 90000 -17668.31 -17668.31 -17744.761 -17744.761 295.87511 295.87511 31717.774 31717.774 510.69997 510.69997 Loop time of 3.25046 on 1 procs for 1000 steps with 2000 atoms Performance: 26.581 ns/day, 0.903 hours/ns, 307.649 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1166 | 3.1166 | 3.1166 | 0.0 | 95.88 Neigh --------------------- Pair | 2.6165 | 2.6165 | 2.6165 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019318 | 0.019318 | 0.019318 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10612 | 0.10612 | 0.10612 | 0.0 | 3.86 Other | | 0.009922 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.456762165723, Press = 0.119973161783102 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17651.181 -17651.181 -17735.788 -17735.788 327.43955 327.43955 31687.673 31687.673 4222.2604 4222.2604 91000 -17645.202 -17645.202 -17732.947 -17732.947 339.58212 339.58212 31745.001 31745.001 -2144.7384 -2144.7384 Loop time of 3.58412 on 1 procs for 1000 steps with 2000 atoms Performance: 24.106 ns/day, 0.996 hours/ns, 279.008 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4512 | 3.4512 | 3.4512 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017952 | 0.017952 | 0.017952 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10512 | 0.10512 | 0.10512 | 0.0 | 2.93 Other | | 0.009861 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.462058475774, Press = 0.745977328289046 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17645.202 -17645.202 -17732.947 -17732.947 339.58212 339.58212 31745.001 31745.001 -2144.7384 -2144.7384 92000 -17651.684 -17651.684 -17736.204 -17736.204 327.10081 327.10081 31708.179 31708.179 1528.7255 1528.7255 Loop time of 3.24294 on 1 procs for 1000 steps with 2000 atoms Performance: 26.642 ns/day, 0.901 hours/ns, 308.362 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0002 | 3.0002 | 3.0002 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037897 | 0.037897 | 0.037897 | 0.0 | 1.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17507 | 0.17507 | 0.17507 | 0.0 | 5.40 Other | | 0.0297 | | | 0.92 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488547965718, Press = -0.228113957799279 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17651.684 -17651.684 -17736.204 -17736.204 327.10081 327.10081 31708.179 31708.179 1528.7255 1528.7255 93000 -17646.636 -17646.636 -17734.655 -17734.655 340.64376 340.64376 31738.577 31738.577 -1494.4663 -1494.4663 Loop time of 3.06784 on 1 procs for 1000 steps with 2000 atoms Performance: 28.163 ns/day, 0.852 hours/ns, 325.962 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9361 | 2.9361 | 2.9361 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018442 | 0.018442 | 0.018442 | 0.0 | 0.60 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10357 | 0.10357 | 0.10357 | 0.0 | 3.38 Other | | 0.009669 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116008 ave 116008 max 116008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116008 Ave neighs/atom = 58.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.495723098632, Press = 1.04652813109132 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17646.636 -17646.636 -17734.655 -17734.655 340.64376 340.64376 31738.577 31738.577 -1494.4663 -1494.4663 94000 -17650.082 -17650.082 -17736.725 -17736.725 335.31781 335.31781 31745.607 31745.607 -2214.118 -2214.118 Loop time of 2.94261 on 1 procs for 1000 steps with 2000 atoms Performance: 29.362 ns/day, 0.817 hours/ns, 339.834 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7587 | 2.7587 | 2.7587 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03867 | 0.03867 | 0.03867 | 0.0 | 1.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13527 | 0.13527 | 0.13527 | 0.0 | 4.60 Other | | 0.009979 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.49521752621, Press = -0.0459698727544248 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17650.082 -17650.082 -17736.725 -17736.725 335.31781 335.31781 31745.607 31745.607 -2214.118 -2214.118 95000 -17650.606 -17650.606 -17735.51 -17735.51 328.58651 328.58651 31703.44 31703.44 2303.2008 2303.2008 Loop time of 2.38452 on 1 procs for 1000 steps with 2000 atoms Performance: 36.234 ns/day, 0.662 hours/ns, 419.372 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2491 | 2.2491 | 2.2491 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018269 | 0.018269 | 0.018269 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10709 | 0.10709 | 0.10709 | 0.0 | 4.49 Other | | 0.01004 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.452058422423, Press = 0.760619344419928 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17650.606 -17650.606 -17735.51 -17735.51 328.58651 328.58651 31703.44 31703.44 2303.2008 2303.2008 96000 -17650.272 -17650.272 -17737.41 -17737.41 337.23137 337.23137 31730.689 31730.689 -545.97772 -545.97772 Loop time of 2.92326 on 1 procs for 1000 steps with 2000 atoms Performance: 29.556 ns/day, 0.812 hours/ns, 342.084 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7678 | 2.7678 | 2.7678 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018534 | 0.018534 | 0.018534 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10685 | 0.10685 | 0.10685 | 0.0 | 3.66 Other | | 0.03 | | | 1.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442999298381, Press = 0.626547311284839 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17650.272 -17650.272 -17737.41 -17737.41 337.23137 337.23137 31730.689 31730.689 -545.97772 -545.97772 97000 -17646.654 -17646.654 -17734.593 -17734.593 340.33044 340.33044 31728.708 31728.708 -43.033861 -43.033861 Loop time of 3.18537 on 1 procs for 1000 steps with 2000 atoms Performance: 27.124 ns/day, 0.885 hours/ns, 313.935 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9713 | 2.9713 | 2.9713 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037914 | 0.037914 | 0.037914 | 0.0 | 1.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1663 | 0.1663 | 0.1663 | 0.0 | 5.22 Other | | 0.009868 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.506017094549, Press = -0.327832168824483 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17666.071 -17666.071 -17743.06 -17743.06 297.95454 297.95454 31731.362 31731.362 -706.86528 -706.86528 98000 -17670.234 -17670.234 -17744.764 -17744.764 288.43586 288.43586 31709.182 31709.182 1915.522 1915.522 Loop time of 3.64053 on 1 procs for 1000 steps with 2000 atoms Performance: 23.733 ns/day, 1.011 hours/ns, 274.685 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 | 3.4189 | 3.4189 | 3.4189 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038515 | 0.038515 | 0.038515 | 0.0 | 1.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17335 | 0.17335 | 0.17335 | 0.0 | 4.76 Other | | 0.009774 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.513707852212, Press = -0.242441229132182 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17670.234 -17670.234 -17744.764 -17744.764 288.43586 288.43586 31709.182 31709.182 1915.522 1915.522 99000 -17667.865 -17667.865 -17745.186 -17745.186 299.24278 299.24278 31729.391 31729.391 -309.60174 -309.60174 Loop time of 2.35301 on 1 procs for 1000 steps with 2000 atoms Performance: 36.719 ns/day, 0.654 hours/ns, 424.987 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.219 | 2.219 | 2.219 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018055 | 0.018055 | 0.018055 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1062 | 0.1062 | 0.1062 | 0.0 | 4.51 Other | | 0.009688 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.531310237353, Press = -0.357034048377392 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17667.865 -17667.865 -17745.186 -17745.186 299.24278 299.24278 31729.391 31729.391 -309.60174 -309.60174 100000 -17672.076 -17672.076 -17746.631 -17746.631 288.53426 227.894 -476.8998 -476.8998 100000 -17646.753 -17646.753 -17735.551 -17735.551 343.65562 343.65562 31765.829 31765.829 -4585.4153 -4585.4153 Loop time of 3.00602 on 1 procs for 1000 steps with 2000 atoms Performance: 28.742 ns/day, 0.835 hours/ns, 332.666 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.813 | 2.813 | 2.813 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038 | 0.038 | 0.038 | 0.0 | 1.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1252 | 0.1252 | 0.1252 | 0.0 | 4.16 Other | | 0.02985 | | | 0.99 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472194507222, Press = 0.479447762023328 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17646.753 -17646.753 -17735.551 -17735.551 343.65562 343.65562 31765.829 31765.829 -4585.4153 -4585.4153 101000 -17651.21 -17651.21 -17735.656 -17735.656 326.81508 326.81508 31714.776 31714.776 906.25714 906.25714 Loop time of 3.44427 on 1 procs for 1000 steps with 2000 atoms Performance: 25.085 ns/day, 0.957 hours/ns, 290.337 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 | 3.2506 | 3.2506 | 3.2506 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037766 | 0.037766 | 0.037766 | 0.0 | 1.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14603 | 0.14603 | 0.14603 | 0.0 | 4.24 Other | | 0.009816 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474448890565, Press = -0.0909877958347796 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17651.21 -17651.21 -17735.656 -17735.656 326.81508 326.81508 31714.776 31714.776 906.25714 906.25714 102000 -17648.791 -17648.791 -17735.047 -17735.047 333.82043 333.82043 31708.649 31708.649 1763.9829 1763.9829 Loop time of 3.67134 on 1 procs for 1000 steps with 2000 atoms Performance: 23.534 ns/day, 1.020 hours/ns, 272.380 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4203 | 3.4203 | 3.4203 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075651 | 0.075651 | 0.075651 | 0.0 | 2.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16531 | 0.16531 | 0.16531 | 0.0 | 4.50 Other | | 0.01006 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464078450664, Press = 0.556469459056198 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17648.791 -17648.791 -17735.047 -17735.047 333.82043 333.82043 31708.649 31708.649 1763.9829 1763.9829 103000 -17652.484 -17652.484 -17737.13 -17737.13 327.59203 327.59203 31761.743 31761.743 -3800.2596 -3800.2596 Loop time of 3.76849 on 1 procs for 1000 steps with 2000 atoms Performance: 22.927 ns/day, 1.047 hours/ns, 265.358 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5451 | 3.5451 | 3.5451 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038078 | 0.038078 | 0.038078 | 0.0 | 1.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 4.12 Other | | 0.02992 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.427939807735, Press = -0.395322176041082 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17652.484 -17652.484 -17737.13 -17737.13 327.59203 327.59203 31761.743 31761.743 -3800.2596 -3800.2596 104000 -17647.172 -17647.172 -17735.416 -17735.416 341.51328 341.51328 31704.341 31704.341 2090.1846 2090.1846 Loop time of 3.23445 on 1 procs for 1000 steps with 2000 atoms Performance: 26.712 ns/day, 0.898 hours/ns, 309.171 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1203 | 3.1203 | 3.1203 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018153 | 0.018153 | 0.018153 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086013 | 0.086013 | 0.086013 | 0.0 | 2.66 Other | | 0.009968 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420468962084, Press = 0.404945311545742 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17647.172 -17647.172 -17735.416 -17735.416 341.51328 341.51328 31704.341 31704.341 2090.1846 2090.1846 105000 -17650.629 -17650.629 -17735.745 -17735.745 329.40722 329.40722 31730.509 31730.509 -790.35034 -790.35034 Loop time of 2.96856 on 1 procs for 1000 steps with 2000 atoms Performance: 29.105 ns/day, 0.825 hours/ns, 336.864 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7533 | 2.7533 | 2.7533 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16735 | 0.16735 | 0.16735 | 0.0 | 5.64 Other | | 0.02995 | | | 1.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42839708653, Press = 0.363979147807946 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17650.629 -17650.629 -17735.745 -17735.745 329.40722 329.40722 31730.509 31730.509 -790.35034 -790.35034 106000 -17646.189 -17646.189 -17734.095 -17734.095 340.20497 340.20497 31735.521 31735.521 -592.57672 -592.57672 Loop time of 3.32689 on 1 procs for 1000 steps with 2000 atoms Performance: 25.970 ns/day, 0.924 hours/ns, 300.581 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0696 | 3.0696 | 3.0696 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077824 | 0.077824 | 0.077824 | 0.0 | 2.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16957 | 0.16957 | 0.16957 | 0.0 | 5.10 Other | | 0.009863 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440521477832, Press = 0.252849143648347 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17646.189 -17646.189 -17734.095 -17734.095 340.20497 340.20497 31735.521 31735.521 -592.57672 -592.57672 107000 -17649.882 -17649.882 -17734.228 -17734.228 326.42882 326.42882 31738.476 31738.476 -1610.3801 -1610.3801 Loop time of 2.60492 on 1 procs for 1000 steps with 2000 atoms Performance: 33.168 ns/day, 0.724 hours/ns, 383.889 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4324 | 2.4324 | 2.4324 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01776 | 0.01776 | 0.01776 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12501 | 0.12501 | 0.12501 | 0.0 | 4.80 Other | | 0.02975 | | | 1.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.471253132371, Press = 0.0757931991979275 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17649.882 -17649.882 -17734.228 -17734.228 326.42882 326.42882 31738.476 31738.476 -1610.3801 -1610.3801 108000 -17646.851 -17646.851 -17734.363 -17734.363 338.67884 338.67884 31740.515 31740.515 -1263.2125 -1263.2125 Loop time of 2.8902 on 1 procs for 1000 steps with 2000 atoms Performance: 29.894 ns/day, 0.803 hours/ns, 345.997 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 | 2.7366 | 2.7366 | 2.7366 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017816 | 0.017816 | 0.017816 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.126 | 0.126 | 0.126 | 0.0 | 4.36 Other | | 0.009709 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472569398543, Press = 0.205204251099 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17646.851 -17646.851 -17734.363 -17734.363 338.67884 338.67884 31740.515 31740.515 -1263.2125 -1263.2125 109000 -17651.724 -17651.724 -17734.473 -17734.473 320.24493 320.24493 31693.555 31693.555 3001.9397 3001.9397 Loop time of 2.55876 on 1 procs for 1000 steps with 2000 atoms Performance: 33.766 ns/day, 0.711 hours/ns, 390.814 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4265 | 2.4265 | 2.4265 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10465 | 0.10465 | 0.10465 | 0.0 | 4.09 Other | | 0.009756 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.441757441073, Press = 0.421270389796685 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17651.724 -17651.724 -17734.473 -17734.473 320.24493 320.24493 31693.555 31693.555 3001.9397 3001.9397 110000 -17649.944 -17649.944 -17734.47 -17734.47 327.12567 327.12567 31749.188 31749.188 -2915.7896 -2915.7896 Loop time of 3.05457 on 1 procs for 1000 steps with 2000 atoms Performance: 28.286 ns/day, 0.848 hours/ns, 327.379 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 | 2.911 | 2.911 | 2.911 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017902 | 0.017902 | 0.017902 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11572 | 0.11572 | 0.11572 | 0.0 | 3.79 Other | | 0.009939 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116010 ave 116010 max 116010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116010 Ave neighs/atom = 58.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.438612975482, Press = 0.337104228830146 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17649.944 -17649.944 -17734.47 -17734.47 327.12567 327.12567 31749.188 31749.188 -2915.7896 -2915.7896 111000 -17648.783 -17648.783 -17736.505 -17736.505 339.49162 339.49162 31704.996 31704.996 2144.4154 2144.4154 Loop time of 2.17972 on 1 procs for 1000 steps with 2000 atoms Performance: 39.638 ns/day, 0.605 hours/ns, 458.774 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0466 | 2.0466 | 2.0466 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018017 | 0.018017 | 0.018017 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10514 | 0.10514 | 0.10514 | 0.0 | 4.82 Other | | 0.009902 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42057392019, Press = 0.0489172105601625 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17648.783 -17648.783 -17736.505 -17736.505 339.49162 339.49162 31704.996 31704.996 2144.4154 2144.4154 112000 -17649.43 -17649.43 -17736.325 -17736.325 336.29277 336.29277 31760.005 31760.005 -3613.1398 -3613.1398 Loop time of 3.04147 on 1 procs for 1000 steps with 2000 atoms Performance: 28.407 ns/day, 0.845 hours/ns, 328.788 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9081 | 2.9081 | 2.9081 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037652 | 0.037652 | 0.037652 | 0.0 | 1.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.085961 | 0.085961 | 0.085961 | 0.0 | 2.83 Other | | 0.009728 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403586155618, Press = 0.575883723659415 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17649.43 -17649.43 -17736.325 -17736.325 336.29277 336.29277 31760.005 31760.005 -3613.1398 -3613.1398 113000 -17648.404 -17648.404 -17735.231 -17735.231 336.03116 336.03116 31724.329 31724.329 -189.05171 -189.05171 Loop time of 3.65797 on 1 procs for 1000 steps with 2000 atoms Performance: 23.620 ns/day, 1.016 hours/ns, 273.376 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4852 | 3.4852 | 3.4852 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14542 | 0.14542 | 0.14542 | 0.0 | 3.98 Other | | 0.009739 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383058187962, Press = 0.0204854819094095 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17648.404 -17648.404 -17735.231 -17735.231 336.03116 336.03116 31724.329 31724.329 -189.05171 -189.05171 114000 -17651.62 -17651.62 -17736.955 -17736.955 330.25648 330.25648 31728.929 31728.929 -596.02789 -596.02789 Loop time of 2.81234 on 1 procs for 1000 steps with 2000 atoms Performance: 30.722 ns/day, 0.781 hours/ns, 355.576 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6784 | 2.6784 | 2.6784 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017741 | 0.017741 | 0.017741 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10641 | 0.10641 | 0.10641 | 0.0 | 3.78 Other | | 0.009745 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.53286833674, Press = 0.00325188399838497 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17668.007 -17668.007 -17744.404 -17744.404 295.6652 295.6652 31731.969 31731.969 -1140.09 -1140.09 115000 -17666.425 -17666.425 -17743.943 -17743.943 300.00256 300.00256 31749.039 31749.039 -2712.1501 -2712.1501 Loop time of 3.45928 on 1 procs for 1000 steps with 2000 atoms Performance: 24.976 ns/day, 0.961 hours/ns, 289.078 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2297 | 3.2297 | 3.2297 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058063 | 0.058063 | 0.058063 | 0.0 | 1.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16196 | 0.16196 | 0.16196 | 0.0 | 4.68 Other | | 0.009487 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.525342543615, Press = -0.246837957566236 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17666.425 -17666.425 -17743.943 -17743.943 300.00256 300.00256 31749.039 31749.039 -2712.1501 -2712.1501 116000 -17670.399 -17670.399 -17746.109 -17746.109 293.0036 293.0036 31782.206 31782.206 -6303.7358 -6303.7358 Loop time of 2.40879 on 1 procs for 1000 steps with 2000 atoms Performance: 35.869 ns/day, 0.669 hours/ns, 415.146 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.255 | 2.255 | 2.255 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 0.76 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12569 | 0.12569 | 0.12569 | 0.0 | 5.22 Other | | 0.009802 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.545176332677, Press = -0.41366094148137 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17670.399 -17670.399 -17746.109 -17746.109 293.0036 293.0036 31782.206 31782.206 -6303.7358 -6303.7358 117000 -17669.299 -17669.299 -17745 -17745 292.96994 292.96931729.091 -677.01723 -677.01723 117000 -17650.567 -17650.567 -17737.681 -17737.681 337.13788 337.13788 31734.369 31734.369 -788.87354 -788.87354 Loop time of 2.43585 on 1 procs for 1000 steps with 2000 atoms Performance: 35.470 ns/day, 0.677 hours/ns, 410.534 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2978 | 2.2978 | 2.2978 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10979 | 0.10979 | 0.10979 | 0.0 | 4.51 Other | | 0.009883 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363857314403, Press = -0.0290285188645592 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17650.567 -17650.567 -17737.681 -17737.681 337.13788 337.13788 31734.369 31734.369 -788.87354 -788.87354 118000 -17644.915 -17644.915 -17733.901 -17733.901 344.38453 344.38453 31687.235 31687.235 3767.6862 3767.6862 Loop time of 2.7312 on 1 procs for 1000 steps with 2000 atoms Performance: 31.634 ns/day, 0.759 hours/ns, 366.139 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5483 | 2.5483 | 2.5483 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037705 | 0.037705 | 0.037705 | 0.0 | 1.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13554 | 0.13554 | 0.13554 | 0.0 | 4.96 Other | | 0.009631 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375088789848, Press = 0.82410770979522 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17644.915 -17644.915 -17733.901 -17733.901 344.38453 344.38453 31687.235 31687.235 3767.6862 3767.6862 119000 -17649.84 -17649.84 -17736.101 -17736.101 333.8385 333.8385 31725.294 31725.294 -160.86695 -160.86695 Loop time of 2.79652 on 1 procs for 1000 steps with 2000 atoms Performance: 30.896 ns/day, 0.777 hours/ns, 357.587 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6008 | 2.6008 | 2.6008 | 0.0 | 93.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037881 | 0.037881 | 0.037881 | 0.0 | 1.35 Output | 2.7895e-05 | 0.009589 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.522876213444, Press = -0.120744754645992 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17667.959 -17667.959 -17743.32 -17743.32 291.65496 291.65496 31709.099 31709.099 1062.469 1062.469 120000 -17671.19 -17671.19 -17744.044 -17744.044 281.94982 281.94982 31684.731 31684.731 3799.2835 3799.2835 Loop time of 3.45383 on 1 procs for 1000 steps with 2000 atoms Performance: 25.016 ns/day, 0.959 hours/ns, 289.533 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.259 | 3.259 | 3.259 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038436 | 0.038436 | 0.038436 | 0.0 | 1.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14667 | 0.14667 | 0.14667 | 0.0 | 4.25 Other | | 0.00973 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.534387872368, Press = 0.179868570282649 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17671.19 -17671.19 -17744.044 -17744.044 281.94982 281.94982 31684.731 31684.731 3799.2835 3799.2835 121000 -17667.3 -17667.3 -17745.283 -17745.283 301.8006 301.8006 31735.429 31735.429 -1442.2118 -1442.2118 Loop time of 3.1008 on 1 procs for 1000 steps with 2000 atoms Performance: 27.864 ns/day, 0.861 hours/ns, 322.498 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9265 | 2.9265 | 2.9265 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038379 | 0.038379 | 0.038379 | 0.0 | 1.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1062 | 0.1062 | 0.1062 | 0.0 | 3.42 Other | | 0.02969 | | | 0.96 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.555330302086, Press = 0.257380284749881 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metallocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17650.034 -17650.034 -17733.148 -17733.148 321.66131 321.66131 31717.028 31717.028 974.02368 974.02368 122000 -17644.022 -17644.022 -17733.332 -17733.332 345.63798 345.63798 31735.715 31735.715 -1005.9887 -1005.9887 Loop time of 2.67646 on 1 procs for 1000 steps with 2000 atoms Performance: 32.281 ns/day, 0.743 hours/ns, 373.628 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4833 | 2.4833 | 2.4833 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037738 | 0.037738 | 0.037738 | 0.0 | 1.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14574 | 0.14574 | 0.14574 | 0.0 | 5.45 Other | | 0.009685 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.449387776958, Press = 0.514815030757911 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17644.022 -17644.022 -17733.332 -17733.332 345.63798 345.63798 31735.715 31735.715 -1005.9887 -1005.9887 123000 -17650.197 -17650.197 -17733.801 -17733.801 323.55777 323.55777 31736.844 31736.844 -1136.5509 -1136.5509 Loop time of 3.23561 on 1 procs for 1000 steps with 2000 atoms Performance: 26.703 ns/day, 0.899 hours/ns, 309.061 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0418 | 3.0418 | 3.0418 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14618 | 0.14618 | 0.14618 | 0.0 | 4.52 Other | | 0.02985 | | | 0.92 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465017439135, Press = 0.0382620339519216 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17650.197 -17650.197 -17733.801 -17733.801 323.55777 323.55777 31736.844 31736.844 -1136.5509 -1136.5509 124000 -17644.166 -17644.166 -17733.714 -17733.714 346.55965 346.55965 31705.337 31705.337 1892.3763 1892.3763 Loop time of 4.05375 on 1 procs for 1000 steps with 2000 atoms Performance: 21.314 ns/day, 1.126 hours/ns, 246.685 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------- | 0 | 0.0 | 0.00 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 0.78 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1246 | 0.1246 | 0.1246 | 0.0 | 5.42 Other | | 0.009484 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.546399699123, Press = -0.340851506197548 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17670.899 -17670.899 -17745.309 -17745.309 287.97376 287.97376 31744.009 31744.009 -2303.8194 -2303.8194 125000 -17671.618 -17671.618 -17746.741 -17746.741 290.73424 290.73424 31715.876 31715.876 730.79318 730.79318 Loop time of 2.23578 on 1 procs for 1000 steps with 2000 atoms Performance: 38.644 ns/day, 0.621 hours/ns, 447.272 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1027 | 2.1027 | 2.1027 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018255 | 0.018255 | 0.018255 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10525 | 0.10525 | 0.10525 | 0.0 | 4.71 Other | | 0.009512 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.53588739766, Press = -0.17097552857112 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17671.618 -17671.618 -17746.741 -17746.741 290.73424 290.73424 31715.876 31715.876 730.79318 730.79318 126000 -17669.312 -17669.312 -17744.456 -17744.456 290.81658 290.81658 31730.268 31730.268 -406.3742 -406.3742 Loop time of 4.07817 on 1 procs for 1000 steps with 2000 atoms Performance: 21.186 ns/day, 1.133 hours/ns, 245.208 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8841 | 3.8841 | 3.8841 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019014 | 0.019014 | 0.019014 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14487 | 0.14487 | 0.14487 | 0.0 | 3.55 Other | | 0.03021 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507987148243, Press = -0.296461401027098 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17669.312 -17669.312 -17744.456 -17744.456 290.81658 290.81658 31730.268 31730.268 -406.3742 -406.3742 127000 -17672.684 -17672.684 -17746.996 -17746.996 287.59315 287.59315 31721.595 31721.595 468.55883 468.55883 Loop time of 3.45896 on 1 procs for 1000 steps with 2000 atoms Performance: 24.979 ns/day, 0.961 hours/ns, 289.104 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3004 | 3.3004 | 3.3004 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 0.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10817 | 0.10817 | 0.10817 | 0.0 | 3.13 Other | | 0.03058 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.502445908589, Press = 0.0596998486850226 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17672.684 -17672.684 -17746.996 -17746.996 287.59315 287.59315 31721.595 31721.595 468.55883 468.55883 128000 -17668.928 -17668.928 -17745.953 -17745.953 298.09282 298.09282 31713.167 31713.167 1482.57 1482.57 Loop time of 4.1345 on 1 procs for 1000 steps with 2000 atoms Performance: 20.897 ns/day, 1.148 hours/ns, 241.867 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8861 | 3.8861 | 3.8861 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21866 | 0.21866 | 0.21866 | 0.0 | 5.29 Other | | 0.01031 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.479910433621, Press = 0.179370336609516 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17668.928 -17668.928 -17745.953 -17745.953 298.09282 298.09282 31713.167 31713.167 1482.57 1482.57 129000 -17672.508 -17672.508 -17747.003 -17747.003 288.30206 288.30206 31716.471 31716.471 426.50514 426.50514 Loop time of 3.68636 on 1 procs for 1000 steps with 2000 atoms Performance: 23.438 ns/day, 1.024 hours/ns, 271.271 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5459 | 3.5459 | 3.5459 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040893 | 0.040893 | 0.040893 | 0.0 | 1.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089007 | 0.089007 | 0.089007 | 0.0 | 2.41 Other | | 0.01055 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.463954746087, Press = 0.159784923534413 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17672.508 -17672.508 -17747.003 -17747.003 288.30206 288.30206 31716.471 31716.471 426.50514 426.50514 130000 -17667.994 -17667.994 -17747.093 -17747.093 306.12015 306.12015 31736.087 31736.087 -993.6199 -993.6199 Loop time of 4.15581 on 1 procs for 1000 steps with 2000 atoms Performance: 20.790 ns/day, 1.154 hours/ns, 240.627 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9164 | 3.9164 | 3.9164 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059268 | 0.059268 | 0.059268 | 0.0 | 1.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 3.60 Other | | 0.03039 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460504768069, Press = -0.173766993389195 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -17667.994 -17667.994 -17747.093 -17747.093 306.12015 306.12015 31736.087 31736.087 -993.6199 -993.6199 131000 -17670.199 -17670.199 -17744.967 -17744.967 289.35905 289.35905 31719.117 31719.117 303.42571 303.42571 Loop time of 4.29679 on 1 procs for 1000 steps with 2000 atoms Performance: 20.108 ns/day, 1.194 hours/ns, 232.732 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1142 | 4.1142 | 4.1142 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040083 | 0.040083 | 0.040083 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13156 | 0.13156 | 0.13156 | 0.0 | 3.06 Other | | 0.0109 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.484793751718, Press = 0.220096462429626 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -17670.199 -17670.199 -17744.967 -17744.967 289.35905 289.35905 31719.117 31719.117 303.42571 303.42571 132000 -17666.909 -17666.909 -17742.335 -17742.335 291.90637 291.90637 31715.95 31715.95 563.62654 563.62654 Loop time of 4.07889 on 1 procs for 1000 steps with 2000 atoms Performance: 21.182 ns/day, 1.133 hours/ns, 245.165 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 | 3.8596 | 3.8596 | 3.8596 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059461 | 0.059461 | 0.059461 | 0.0 | 1.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 3.66 Other | | 0.01042 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.485101006379, Press = 0.0654592350966094 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -17666.909 -17666.909 -17742.335 -17742.335 291.90637 291.90637 31715.95 31715.95 563.62654 563.62654 133000 -17670.177 -17670.177 -17745.29 -17745.29 290.69668 290.69668 31708.395 31708.395 1749.3072 1749.3072 Loop time of 4.20325 on 1 procs for 1000 steps with 2000 atoms Performance: 20.556 ns/day, 1.168 hours/ns, 237.911 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.984 | 3.984 | 3.984 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0393 | 0.0393 | 0.0393 | 0.0 | 0.93 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12937 | 0.12937 | 0.12937 | 0.0 | 3.08 Other | | 0.0505 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481995902076, Press = -0.348035451014476 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -17670.177 -17670.177 -17745.29 -17745.29 290.69668 290.69668 31708.395 31708.395 1749.3072 1749.3072 134000 -17674.215 -17674.215 -17748.06 -17748.06 285.78719 285.78719 31708.853 31708.853 1803.438 1803.438 Loop time of 4.38587 on 1 procs for 1000 steps with 2000 atoms Performance: 19.700 ns/day, 1.218 hours/ns, 228.005 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2005 | 4.2005 | 4.2005 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040842 | 0.040842 | 0.040842 | 0.0 | 0.93 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.1132 | 0.1132 | 0.1132 | 0.0 | 2.58 Other | | 0.03114 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471755341628, Press = -0.12706199240007 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -17674.215 -17674.215 -17748.06 -17748.06 285.78719 285.78719 31708.853 31708.853 1803.438 1803.438 135000 -17669.049 -17669.049 -17746.012 -17746.012 297.85594 297.85594 31723.824 31723.824 51.263325 51.263325 Loop time of 3.67768 on 1 procs for 1000 steps with 2000 atoms Performance: 23.493 ns/day, 1.022 hours/ns, 271.911 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.477 | 3.477 | 3.477 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040032 | 0.040032 | 0.040032 | 0.0 | 1.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14998 | 0.14998 | 0.14998 | 0.0 | 4.08 Other | | 0.01068 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450629803222, Press = -0.0154530623509092 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -17669.049 -17669.049 -17746.012 -17746.012 297.85594 297.85594 31723.824 31723.824 51.263325 51.263325 136000 -17672.37 -17672.37 -17747.036 -17747.036 288.96561 288.96561 31705.058 31705.058 2027.196 2027.196 Loop time of 4.07207 on 1 procs for 1000 steps with 2000 atoms Performance: 21.218 ns/day, 1.131 hours/ns, 245.575 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8762 | 3.8762 | 3.8762 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16639 | 0.16639 | 0.16639 | 0.0 | 4.09 Other | | 0.01022 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439176589656, Press = 0.0562544116930731 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -17672.37 -17672.37 -17747.036 -17747.036 288.96561 288.96561 31705.058 31705.058 2027.196 2027.196 137000 -17668.269 -17668.269 -17745.417 -17745.417 298.57179 298.57179 31716.783 31716.783 348.24836 348.24836 Loop time of 3.58984 on 1 procs for 1000 steps with 2000 atoms Performance: 24.068 ns/day, 0.997 hours/ns, 278.564 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4292 | 3.4292 | 3.4292 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039762 | 0.039762 | 0.039762 | 0.0 | 1.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.090187 | 0.090187 | 0.090187 | 0.0 | 2.51 Other | | 0.03064 | | | 0.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437782378633, Press = -0.0789150650656142 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -17668.269 -17668.269 -17745.417 -17745.417 298.57179 298.57179 31716.783 31716.783 348.24836 348.24836 138000 -17671.263 -17671.263 -17747.287 -17747.287 294.2222 294.2222 31745.818 31745.818 -2562.3576 -2562.3576 Loop time of 4.10511 on 1 procs for 1000 steps with 2000 atoms Performance: 21.047 ns/day, 1.140 hours/ns, 243.599 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7675 | 3.7675 | 3.7675 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059403 | 0.059403 | 0.059403 | 0.0 | 1.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26782 | 0.26782 | 0.26782 | 0.0 | 6.52 Other | | 0.01036 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442908712416, Press = -0.0680030520216769 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -17671.263 -17671.263 -17747.287 -17747.287 294.2222 294.2222 31745.818 31745.818 -2562.3576 -2562.3576 139000 -17669.092 -17669.092 -17745.177 -17745.177 294.45592 294.45592 31756.671 31756.671 -3267.3109 -3267.3109 Loop time of 3.90141 on 1 procs for 1000 steps with 2000 atoms Performance: 22.146 ns/day, 1.084 hours/ns, 256.317 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6818 | 3.6818 | 3.6818 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040932 | 0.040932 | 0.040932 | 0.0 | 1.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16825 | 0.16825 | 0.16825 | 0.0 | 4.31 Other | | 0.01038 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442406497669, Press = -0.425841155627185 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -17669.092 -17669.092 -17745.177 -17745.177 294.45592 294.45592 31756.671 31756.671 -3267.3109 -3267.3109 140000 -17670.532 -17670.532 -17745.826 -17745.826 291.39314 291.39314 31759.68 31759.68 -3526.0352 -3526.0352 Loop time of 3.60113 on 1 procs for 1000 steps with 2000 atoms Performance: 23.992 ns/day, 1.000 hours/ns, 277.691 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 | 3.4214 | 3.4214 | 3.4214 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039839 | 0.039839 | 0.039839 | 0.0 | 1.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12911 | 0.12911 | 0.12911 | 0.0 | 3.59 Other | | 0.01071 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433665062504, Press = -0.501401216320224 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -17670.532 -17670.532 -17745.826 -17745.826 291.39314 291.39314 31759.68 31759.68 -3526.0352 -3526.0352 141000 -17668.208 -17668.208 -17745.208 -17745.208 297.99717 297.99717 31741.912 31741.912 -1846.3859 -1846.3859 Loop time of 3.92003 on 1 procs for 1000 steps with 2000 atoms Performance: 22.041 ns/day, 1.089 hours/ns, 255.100 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6834 | 3.6834 | 3.6834 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20728 | 0.20728 | 0.20728 | 0.0 | 5.29 Other | | 0.01033 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429157603097, Press = -0.256822385831488 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -17668.208 -17668.208 -17745.208 -17745.208 297.99717 297.99717 31741.912 31741.912 -1846.3859 -1846.3859 142000 -17672.48 -17672.48 -17746.821 -17746.821 287.70765 287.70765 31704.421 31704.421 1967.6792 1967.6792 Loop time of 3.72585 on 1 procs for 1000 steps with 2000 atoms Performance: 23.189 ns/day, 1.035 hours/ns, 268.395 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.505 | 3.505 | 3.505 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059921 | 0.059921 | 0.059921 | 0.0 | 1.61 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13026 | 0.13026 | 0.13026 | 0.0 | 3.50 Other | | 0.03062 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411553902168, Press = -0.266586125118308 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -17672.48 -17672.48 -17746.821 -17746.821 287.70765 287.70765 31704.421 31704.421 1967.6792 1967.6792 143000 -17667.958 -17667.958 -17745.525 -17745.525 300.1922 300.1922 31718.834 31718.834 1385.3217 1385.3217 Loop time of 4.13816 on 1 procs for 1000 steps with 2000 atoms Performance: 20.879 ns/day, 1.149 hours/ns, 241.653 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8802 | 3.8802 | 3.8802 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039432 | 0.039432 | 0.039432 | 0.0 | 0.95 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18811 | 0.18811 | 0.18811 | 0.0 | 4.55 Other | | 0.03043 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397848321693, Press = -0.00660347156139351 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -17667.958 -17667.958 -17745.525 -17745.525 300.1922 300.1922 31718.834 31718.834 1385.3217 1385.3217 144000 -17669.83 -17669.83 -17745.708 -17745.708 293.65871 293.65871 31757.099 31757.099 -3536.1918 -3536.1918 Loop time of 3.45215 on 1 procs for 1000 steps with 2000 atoms Performance: 25.028 ns/day, 0.959 hours/ns, 289.674 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 | 3.2425 | 3.2425 | 3.2425 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019806 | 0.019806 | 0.019806 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17924 | 0.17924 | 0.17924 | 0.0 | 5.19 Other | | 0.01059 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398204805922, Press = -0.252964515613374 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -17669.83 -17669.83 -17745.708 -17745.708 293.65871 293.65871 31757.099 31757.099 -3536.1918 -3536.1918 145000 -17670.934 -17670.934 -17747.296 -17747.296 295.52935 295.52935 31743.301 31743.301 -1954.7071 -1954.7071 Loop time of 3.54497 on 1 procs for 1000 steps with 2000 atoms Performance: 24.373 ns/day, 0.985 hours/ns, 282.090 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2766 | 3.2766 | 3.2766 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039902 | 0.039902 | 0.039902 | 0.0 | 1.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19789 | 0.19789 | 0.19789 | 0.0 | 5.58 Other | | 0.03057 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40350593232, Press = -0.305586154047142 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -17670.934 -17670.934 -17747.296 -17747.296 295.52935 295.52935 31743.301 31743.301 -1954.7071 -1954.7071 146000 -17667.872 -17667.872 -17743.738 -17743.738 293.60928 293.60928 31739.844 31739.844 -1422.1601 -1422.1601 Loop time of 4.27399 on 1 procs for 1000 steps with 2000 atoms Performance: 20.215 ns/day, 1.187 hours/ns, 233.973 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9724 | 3.9724 | 3.9724 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020615 | 0.020615 | 0.020615 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27021 | 0.27021 | 0.27021 | 0.0 | 6.32 Other | | 0.01069 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.399302662004, Press = -0.352153070493914 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -17667.872 -17667.872 -17743.738 -17743.738 293.60928 293.60928 31739.844 31739.844 -1422.1601 -1422.1601 147000 -17672.104 -17672.104 -17745.683 -17745.683 284.75652 284.75652 31703.242 31703.242 2352.7203 2352.7203 Loop time of 3.5953 on 1 procs for 1000 steps with 2000 atoms Performance: 24.031 ns/day, 0.999 hours/ns, 278.141 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3959 | 3.3959 | 3.3959 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039699 | 0.039699 | 0.039699 | 0.0 | 1.10 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 4.15 Other | | 0.01048 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403837899728, Press = -0.625058945997855 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -17672.104 -17672.104 -17745.683 -17745.683 284.75652 284.75652 31703.242 31703.242 2352.7203 2352.7203 148000 -17667.633 -17667.633 -17745.741 -17745.741 302.28352 302.28352 31699.76 31699.76 3199.6764 3199.6764 Loop time of 4.17073 on 1 procs for 1000 steps with 2000 atoms Performance: 20.716 ns/day, 1.159 hours/ns, 239.766 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9715 | 3.9715 | 3.9715 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16874 | 0.16874 | 0.16874 | 0.0 | 4.05 Other | | 0.01068 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415437507085, Press = -0.501671264192546 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -17667.633 -17667.633 -17745.741 -17745.741 302.28352 302.28352 31699.76 31699.76 3199.6764 3199.6764 149000 -17669.213 -17669.213 -17745.862 -17745.862 296.63865 296.63865 31710.02 31710.02 1790.4463 1790.4463 Loop time of 3.55624 on 1 procs for 1000 steps with 2000 atoms Performance: 24.295 ns/day, 0.988 hours/ns, 281.196 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 | 3.3368 | 3.3368 | 3.3368 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019685 | 0.019685 | 0.019685 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 4.19 Other | | 0.05057 | | | 1.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421804300224, Press = -0.113448073930682 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -17669.213 -17669.213 -17745.862 -17745.862 296.63865 296.63865 31710.02 31710.02 1790.4463 1790.4463 150000 -17673.002 -17673.002 -17746.41 -17746.41 284.09672 284.09672 31716.82 31716.82 1211.1801 1211.1801 Loop time of 3.89435 on 1 procs for 1000 steps with 2000 atoms Performance: 22.186 ns/day, 1.082 hours/ns, 256.782 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7139 | 3.7139 | 3.7139 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040032 | 0.040032 | 0.040032 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1296 | 0.1296 | 0.1296 | 0.0 | 3.33 Other | | 0.01077 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.431469784849, Press = -0.318668617880568 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -17673.002 -17673.002 -17746.41 -17746.41 284.09672 284.09672 31716.82 31716.82 1211.1801 1211.1801 151000 -17669.333 -17669.333 -17745.538 -17745.538 294.92431 294.92431 31750.872 31750.872 -2707.3354 -2707.3354 Loop time of 3.69815 on 1 procs for 1000 steps with 2000 atoms Performance: 23.363 ns/day, 1.027 hours/ns, 270.406 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 | 3.4578 | 3.4578 | 3.4578 | 0.0 | 93.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059842 | 0.059842 | 0.059842 | 0.0 | 1.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.16978 | 0.16978 | 0.16978 | 0.0 | 4.59 Other | | 0.01065 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411519459872, Press = -0.24200748935427 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -17669.333 -17669.333 -17745.538 -17745.538 294.92431 294.92431 31750.872 31750.872 -2707.3354 -2707.3354 152000 -17671.22 -17671.22 -17745.099 -17745.099 285.91904 285.91904 31733.516 31733.516 -1104.6332 -1104.6332 Loop time of 3.78568 on 1 procs for 1000 steps with 2000 atoms Performance: 22.823 ns/day, 1.052 hours/ns, 264.153 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5462 | 3.5462 | 3.5462 | 0.0 | 93.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01977 | 0.01977 | 0.01977 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20908 | 0.20908 | 0.20908 | 0.0 | 5.52 Other | | 0.01056 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413068351137, Press = -0.339193521173973 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -17671.22 -17671.22 -17745.099 -17745.099 285.91904 285.91904 31733.516 31733.516 -1104.6332 -1104.6332 153000 -17669.006 -17669.006 -17744.623 -17744.623 292.64631 292.64631 31775.923 31775.923 -5055.4827 -5055.4827 Loop time of 4.25029 on 1 procs for 1000 steps with 2000 atoms Performance: 20.328 ns/day, 1.181 hours/ns, 235.278 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0098 | 4.0098 | 4.0098 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020037 | 0.020037 | 0.020037 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20972 | 0.20972 | 0.20972 | 0.0 | 4.93 Other | | 0.01066 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421065295542, Press = -0.350730986833695 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -17669.006 -17669.006 -17744.623 -17744.623 292.64631 292.64631 31775.923 31775.923 -5055.4827 -5055.4827 154000 -17670.105 -17670.105 -17748.139 -17748.139 302.00243 302.00243 31741.204 31741.204 -1456.5474 -1456.5474 Loop time of 4.10672 on 1 procs for 1000 steps with 2000 atoms Performance: 21.039 ns/day, 1.141 hours/ns, 243.503 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7671 | 3.7671 | 3.7671 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059686 | 0.059686 | 0.059686 | 0.0 | 1.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22937 | 0.22937 | 0.22937 | 0.0 | 5.59 Other | | 0.05051 | | | 1.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438404390401, Press = -0.0706168728249396 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -17670.105 -17670.105 -17748.139 -17748.139 302.00243 302.00243 31741.204 31741.204 -1456.5474 -1456.5474 155000 -17668.322 -17668.322 -17744.092 -17744.092 293.23747 293.23747 31754.564 31754.564 -3136.4987 -3136.4987 Loop time of 4.17987 on 1 procs for 1000 steps with 2000 atoms Performance: 20.671 ns/day, 1.161 hours/ns, 239.242 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8309 | 3.8309 | 3.8309 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019641 | 0.019641 | 0.019641 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31877 | 0.31877 | 0.31877 | 0.0 | 7.63 Other | | 0.01054 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.441391271437, Press = -0.263874325768521 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -17668.322 -17668.322 -17744.092 -17744.092 293.23747 293.23747 31754.564 31754.564 -3136.4987 -3136.4987 156000 -17672.11 -17672.11 -17744.849 -17744.849 281.5066 281.5066 31749.716 31749.716 -2453.4985 -2453.4985 Loop time of 4.27498 on 1 procs for 1000 steps with 2000 atoms Performance: 20.211 ns/day, 1.187 hours/ns, 233.919 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0402 | 4.0402 | 4.0402 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043617 | 0.043617 | 0.043617 | 0.0 | 1.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18045 | 0.18045 | 0.18045 | 0.0 | 4.22 Other | | 0.0107 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439869271929, Press = -0.338355366085686 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -17672.11 -17672.11 -17744.849 -17744.849 281.5066 281.5066 31749.716 31749.716 -2453.4985 -2453.4985 157000 -17668.575 -17668.575 -17744.971 -17744.971 295.66124 295.66124 31738.622 31738.622 -1615.8407 -1615.8407 Loop time of 4.14657 on 1 procs for 1000 steps with 2000 atoms Performance: 20.837 ns/day, 1.152 hours/ns, 241.163 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9069 | 3.9069 | 3.9069 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039922 | 0.039922 | 0.039922 | 0.0 | 0.96 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18889 | 0.18889 | 0.18889 | 0.0 | 4.56 Other | | 0.0108 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419662690304, Press = -0.432780714689138 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -17668.575 -17668.575 -17744.971 -17744.971 295.66124 295.66124 31738.622 31738.622 -1615.8407 -1615.8407 158000 -17672.655 -17672.655 -17746.819 -17746.819 287.0229 287.0229 31752.906 31752.906 -3020.9318 -3020.9318 Loop time of 4.22788 on 1 procs for 1000 steps with 2000 atoms Performance: 20.436 ns/day, 1.174 hours/ns, 236.525 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.928 | 3.928 | 3.928 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059947 | 0.059947 | 0.059947 | 0.0 | 1.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2091 | 0.2091 | 0.2091 | 0.0 | 4.95 Other | | 0.03084 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411569942076, Press = -0.236733106758009 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -17672.655 -17672.655 -17746.819 -17746.819 287.0229 287.0229 31752.906 31752.906 -3020.9318 -3020.9318 159000 -17667.003 -17667.003 -17744.975 -17744.975 301.75924 301.75924 31748.015 31748.015 -2484.2962 -2484.2962 Loop time of 4.08976 on 1 procs for 1000 steps with 2000 atoms Performance: 21.126 ns/day, 1.136 hours/ns, 244.513 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8523 | 3.8523 | 3.8523 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019456 | 0.019456 | 0.019456 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18758 | 0.18758 | 0.18758 | 0.0 | 4.59 Other | | 0.03042 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410492018492, Press = -0.435153477192435 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -17667.003 -17667.003 -17744.975 -17744.975 301.75924 301.75924 31748.015 31748.015 -2484.2962 -2484.2962 160000 -17670.156 -17670.156 -17744.531 -17744.531 287.83919 287.83919 31747.705 31747.705 -2753.5401 -2753.5401 Loop time of 3.47697 on 1 procs for 1000 steps with 2000 atoms Performance: 24.849 ns/day, 0.966 hours/ns, 287.607 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2658 | 3.2658 | 3.2658 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019506 | 0.019506 | 0.019506 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18116 | 0.18116 | 0.18116 | 0.0 | 5.21 Other | | 0.01049 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425068646722, Press = -0.743832824005069 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -17670.156 -17670.156 -17744.531 -17744.531 287.83919 287.83919 31747.705 31747.705 -2753.5401 -2753.5401 161000 -17667.917 -17667.917 -17744.58 -17744.58 296.6921 296.6921 31715.153 31715.153 1135.5608 1135.5608 Loop time of 3.75898 on 1 procs for 1000 steps with 2000 atoms Performance: 22.985 ns/day, 1.044 hours/ns, 266.029 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4777 | 3.4777 | 3.4777 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039924 | 0.039924 | 0.039924 | 0.0 | 1.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17049 | 0.17049 | 0.17049 | 0.0 | 4.54 Other | | 0.07086 | | | 1.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.422970716588, Press = -0.219095810593316 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -17667.917 -17667.917 -17744.58 -17744.58 296.6921 296.6921 31715.153 31715.153 1135.5608 1135.5608 162000 -17671.958 -17671.958 -17748.613 -17748.613 296.66097 296.66097 31718.615 31718.615 996.0095 996.0095 Loop time of 3.20259 on 1 procs for 1000 steps with 2000 atoms Performance: 26.978 ns/day, 0.890 hours/ns, 312.247 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.965 | 2.965 | 2.965 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018959 | 0.018959 | 0.018959 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20841 | 0.20841 | 0.20841 | 0.0 | 6.51 Other | | 0.01022 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.407449021848, Press = -0.140911326054613 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -17671.958 -17671.958 -17748.613 -17748.613 296.66097 296.66097 31718.615 31718.615 996.0095 996.0095 163000 -17671.264 -17671.264 -17748.242 -17748.242 297.91049 297.91049 31715.344 31715.344 1017.2619 1017.2619 Loop time of 4.0492 on 1 procs for 1000 steps with 2000 atoms Performance: 21.338 ns/day, 1.125 hours/ns, 246.963 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.831 | 3.831 | 3.831 | 0.0 | 94.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03918 | 0.03918 | 0.03918 | 0.0 | 0.97 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16874 | 0.16874 | 0.16874 | 0.0 | 4.17 Other | | 0.01027 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404236523593, Press = 0.219653153672 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -17671.264 -17671.264 -17748.242 -17748.242 297.91049 297.91049 31715.344 31715.344 1017.2619 1017.2619 164000 -17668.615 -17668.615 -17743.761 -17743.761 290.82266 290.82266 31732.727 31732.727 -514.01934 -514.01934 Loop time of 3.72362 on 1 procs for 1000 steps with 2000 atoms Performance: 23.203 ns/day, 1.034 hours/ns, 268.556 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5459 | 3.5459 | 3.5459 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019706 | 0.019706 | 0.019706 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 3.96 Other | | 0.01057 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391374631473, Press = 0.256650066522772 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -17668.615 -17668.615 -17743.761 -17743.761 290.82266 290.82266 31732.727 31732.727 -514.01934 -514.01934 165000 -17672.057 -17672.057 -17746.212 -17746.212 286.98392 286.98392 31736.788 31736.788 -1278.1882 -1278.1882 Loop time of 3.96124 on 1 procs for 1000 steps with 2000 atoms Performance: 21.811 ns/day, 1.100 hours/ns, 252.446 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7407 | 3.7407 | 3.7407 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03934 | 0.03934 | 0.03934 | 0.0 | 0.99 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17066 | 0.17066 | 0.17066 | 0.0 | 4.31 Other | | 0.01055 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.377938381156, Press = 0.051872496430721 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -17672.057 -17672.057 -17746.212 -17746.212 286.98392 286.98392 31736.788 31736.788 -1278.1882 -1278.1882 166000 -17668.397 -17668.397 -17745.473 -17745.473 298.2915 298.2915 31737.913 31737.913 -1115.262 -1115.262 Loop time of 2.94803 on 1 procs for 1000 steps with 2000 atoms Performance: 29.308 ns/day, 0.819 hours/ns, 339.209 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8077 | 2.8077 | 2.8077 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11038 | 0.11038 | 0.11038 | 0.0 | 3.74 Other | | 0.0104 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.361720069914, Press = -0.165726676357141 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -17668.397 -17668.397 -17745.473 -17745.473 298.2915 298.2915 31737.913 31737.913 -1115.262 -1115.262 167000 -17670.982 -17670.982 -17746.481 -17746.481 292.18976 292.18976 31749.01 31749.01 -2368.6099 -2368.6099 Loop time of 2.72316 on 1 procs for 1000 steps with 2000 atoms Performance: 31.728 ns/day, 0.756 hours/ns, 367.221 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 | 2.5452 | 2.5452 | 2.5452 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01969 | 0.01969 | 0.01969 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14771 | 0.14771 | 0.14771 | 0.0 | 5.42 Other | | 0.0105 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.354351697717, Press = -0.248274062554697 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -17670.982 -17670.982 -17746.481 -17746.481 292.18976 292.18976 31749.01 31749.01 -2368.6099 -2368.6099 168000 -17669.826 -17669.826 -17745.928 -17745.928 294.52169 294.52169 31741.022 31741.022 -1637.2904 -1637.2904 Loop time of 4.228 on 1 procs for 1000 steps with 2000 atoms Performance: 20.435 ns/day, 1.174 hours/ns, 236.519 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0062 | 4.0062 | 4.0062 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020073 | 0.020073 | 0.020073 | 0.0 | 0.47 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.19091 | 0.19091 | 0.19091 | 0.0 | 4.52 Other | | 0.01077 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.354722105536, Press = -0.495815501374801 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -17669.826 -17669.826 -17745.928 -17745.928 294.52169 294.52169 31741.022 31741.022 -1637.2904 -1637.2904 169000 -17672.583 -17672.583 -17749.153 -17749.153 296.33534 296.33534 31742.393 31742.393 -1655.8173 -1655.8173 Loop time of 4.13704 on 1 procs for 1000 steps with 2000 atoms Performance: 20.885 ns/day, 1.149 hours/ns, 241.719 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8382 | 3.8382 | 3.8382 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039497 | 0.039497 | 0.039497 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2488 | 0.2488 | 0.2488 | 0.0 | 6.01 Other | | 0.01051 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.336917646279, Press = -0.520405899686472 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -17672.583 -17672.583 -17749.153 -17749.153 296.33534 296.33534 31742.393 31742.393 -1655.8173 -1655.8173 170000 -17669.218 -17669.218 -17746.114 -17746.114 297.59541 297.59541 31710.072 31710.072 1447.3495 1447.3495 Loop time of 3.08754 on 1 procs for 1000 steps with 2000 atoms Performance: 27.983 ns/day, 0.858 hours/ns, 323.883 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9279 | 2.9279 | 2.9279 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039473 | 0.039473 | 0.039473 | 0.0 | 1.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.089694 | 0.089694 | 0.089694 | 0.0 | 2.91 Other | | 0.03044 | | | 0.99 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.331280598575, Press = -0.240948230092414 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -17669.218 -17669.218 -17746.114 -17746.114 297.59541 297.59541 31710.072 31710.072 1447.3495 1447.3495 171000 -17669.953 -17669.953 -17746.112 -17746.112 294.74078 294.74078 31708.081 31708.081 2035.1466 2035.1466 Loop time of 3.79527 on 1 procs for 1000 steps with 2000 atoms Performance: 22.765 ns/day, 1.054 hours/ns, 263.486 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6124 | 3.6124 | 3.6124 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040267 | 0.040267 | 0.040267 | 0.0 | 1.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13157 | 0.13157 | 0.13157 | 0.0 | 3.47 Other | | 0.01102 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 31724.973172593 LAMMPS calculation completed