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 = 3.16485 3.16485 3.16485 Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000291109 secs Initial system volume: 31699.9868722234 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 = 8.1287 ghost atom cutoff = 8.1287 binsize = 4.06435, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1287 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17449.408 -17449.408 -17519.988 -17519.988 273.15 273.15 31699.987 31699.987 2378.1352 2378.1352 1000 -17378.308 -17378.308 -17447.223 -17447.223 266.70824 266.70824 31800.208 31800.208 484.43041 484.43041 Loop time of 14.6972 on 1 procs for 1000 steps with 2000 atoms Performance: 5.879 ns/day, 4.083 hours/ns, 68.040 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.4 | 14.4 | 14.4 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085251 | 0.085251 | 0.085251 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19925 | 0.19925 | 0.19925 | 0.0 | 1.36 Other | | 0.01283 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17378.308 -17378.308 -17447.223 -17447.223 266.70824 266.70824 31800.208 31800.208 484.43041 484.43041 2000 -17376.77 -17376.77 -17444.247 -17444.247 261.14413 261.14413 31773.567 31773.567 3012.2 3012.2 Loop time of 15.8436 on 1 procs for 1000 steps with 2000 atoms Performance: 5.453 ns/day, 4.401 hours/ns, 63.117 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.466 | 15.466 | 15.466 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095425 | 0.095425 | 0.095425 | 0.0 | 0.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24924 | 0.24924 | 0.24924 | 0.0 | 1.57 Other | | 0.03325 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274568 ave 274568 max 274568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274568 Ave neighs/atom = 137.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17376.77 -17376.77 -17444.247 -17444.247 261.14413 261.14413 31773.567 31773.567 3012.2 3012.2 3000 -17380.529 -17380.529 -17452.286 -17452.286 277.70988 277.70988 31789.248 31789.248 685.33799 685.33799 Loop time of 15.7553 on 1 procs for 1000 steps with 2000 atoms Performance: 5.484 ns/day, 4.376 hours/ns, 63.471 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.379 | 15.379 | 15.379 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11515 | 0.11515 | 0.11515 | 0.0 | 0.73 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22851 | 0.22851 | 0.22851 | 0.0 | 1.45 Other | | 0.03276 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275088 ave 275088 max 275088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275088 Ave neighs/atom = 137.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17380.529 -17380.529 -17452.286 -17452.286 277.70988 277.70988 31789.248 31789.248 685.33799 685.33799 4000 -17376.584 -17376.584 -17450.023 -17450.023 284.21557 284.21557 31786.946 31786.946 1303.3192 1303.3192 Loop time of 15.5441 on 1 procs for 1000 steps with 2000 atoms Performance: 5.558 ns/day, 4.318 hours/ns, 64.333 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.137 | 15.137 | 15.137 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14619 | 0.14619 | 0.14619 | 0.0 | 0.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20774 | 0.20774 | 0.20774 | 0.0 | 1.34 Other | | 0.05299 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274784 ave 274784 max 274784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274784 Ave neighs/atom = 137.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17376.584 -17376.584 -17450.023 -17450.023 284.21557 284.21557 31786.946 31786.946 1303.3192 1303.3192 5000 -17378.865 -17378.865 -17445.487 -17445.487 257.83481 257.83481 31804.738 31804.738 26.484733 26.484733 Loop time of 15.6606 on 1 procs for 1000 steps with 2000 atoms Performance: 5.517 ns/day, 4.350 hours/ns, 63.855 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.262 | 15.262 | 15.262 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09557 | 0.09557 | 0.09557 | 0.0 | 0.61 Output | 0.020093 | 0.020093 | 0.020093 | 0.0 | 0.13 Modify | 0.27003 | 0.27003 | 0.27003 | 0.0 | 1.72 Other | | 0.01316 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274860 ave 274860 max 274860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274860 Ave neighs/atom = 137.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.791409450143, Press = 159.799556763058 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17378.865 -17378.865 -17445.487 -17445.487 257.83481 257.83481 31804.738 31804.738 26.484733 26.484733 6000 -17376.525 -17376.525 -17444.854 -17444.854 264.44084 264.44084 31826.122 31826.122 -1968.3762 -1968.3762 Loop time of 15.0392 on 1 procs for 1000 steps with 2000 atoms Performance: 5.745 ns/day, 4.178 hours/ns, 66.493 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.759 | 14.759 | 14.759 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094999 | 0.094999 | 0.094999 | 0.0 | 0.63 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.15238 | 0.15238 | 0.15238 | 0.0 | 1.01 Other | | 0.03291 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274590 ave 274590 max 274590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274590 Ave neighs/atom = 137.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052342466733, Press = 84.137788270617 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17376.525 -17376.525 -17444.854 -17444.854 264.44084 264.44084 31826.122 31826.122 -1968.3762 -1968.3762 7000 -17377.72 -17377.72 -17448.925 -17448.925 275.57067 275.57067 31803.297 31803.297 -6.4748134 -6.4748134 Loop time of 15.0361 on 1 procs for 1000 steps with 2000 atoms Performance: 5.746 ns/day, 4.177 hours/ns, 66.507 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.64 | 14.64 | 14.64 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082521 | 0.082521 | 0.082521 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2803 | 0.2803 | 0.2803 | 0.0 | 1.86 Other | | 0.03292 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 00 0 0 0 FullNghs: 275926 ave 275926 max 275926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275926 Ave neighs/atom = 137.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.575803051482, Press = 42.1570393344152 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17360.564 -17360.564 -17440.506 -17440.506 309.38321 309.38321 31818.066 31818.066 -79.903704 -79.903704 8000 -17355.804 -17355.804 -17440.015 -17440.015 325.90363 325.90363 31827.704 31827.704 -800.06635 -800.06635 Loop time of 14.3904 on 1 procs for 1000 steps with 2000 atoms Performance: 6.004 ns/day, 3.997 hours/ns, 69.491 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.889 | 13.889 | 13.889 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055587 | 0.055587 | 0.055587 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39289 | 0.39289 | 0.39289 | 0.0 | 2.73 Other | | 0.05313 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274958 ave 274958 max 274958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274958 Ave neighs/atom = 137.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.454477900477, Press = 5.10880788550042 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17355.804 -17355.804 -17440.015 -17440.015 325.90363 325.90363 31827.704 31827.704 -800.06635 -800.06635 9000 -17358.475 -17358.475 -17437.958 -17437.958 307.6086 307.6086 31823.079 31823.079 -689.77286 -689.77286 Loop time of 13.9545 on 1 procs for 1000 steps with 2000 atoms Performance: 6.192 ns/day, 3.876 hours/ns, 71.661 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.584 | 13.584 | 13.584 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095428 | 0.095428 | 0.095428 | 0.0 | 0.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24233 | 0.24233 | 0.24233 | 0.0 | 1.74 Other | | 0.03307 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275068 ave 275068 max 275068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275068 Ave neighs/atom = 137.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.864210786162, Press = 2.74286690365935 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17358.475 -17358.475 -17437.958 -17437.958 307.6086 307.6086 31823.079 31823.079 -689.77286 -689.77286 10000 -17354.524 -17354.524 -17438.954 -17438.954 326.75527 326.75527 31822.314 31822.314 -429.78067 -429.78067 Loop time of 15.0009 on 1 procs for 1000 steps with 2000 atoms Performance: 5.760 ns/day, 4.167 hours/ns, 66.663 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.68 | 14.68 | 14.68 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055569 | 0.055569 | 0.055569 | 0.0 | 0.37 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23256 | 0.23256 | 0.23256 | 0.0 | 1.55 Other | | 0.03288 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275262 ave 275262 max 275262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275262 Ave neighs/atom = 137.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.11718575442, Press = -14.6637063727591 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17354.524 -17354.524 -17438.954 -17438.954 326.75527 326.75527 31822.314 31822.314 -429.78067 -429.78067 11000 -17360.01 -17360.01 -17436.558 -17436.558 296.24965 296.24965 31779.357 31779.357 3595.7124 3595.7124 Loop time of 14.2092 on 1 procs for 1000 steps with 2000 atoms Performance: 6.081 ns/day, 3.947 hours/ns, 70.377 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.788 | 13.788 | 13.788 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13589 | 0.13589 | 0.13589 | 0.0 | 0.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25272 | 0.25272 | 0.25272 | 0.0 | 1.78 Other | | 0.03299 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275280 ave 275280 max 275280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275280 Ave neighs/atom = 137.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.002530261445, Press = 1.56849113485919 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17360.01 -17360.01 -17436.558 -17436.558 296.24965 296.24965 31779.357 31779.357 3595.7124 3595.7124 12000 -17355.305 -17355.305 -17438.613 -17438.613 322.4089 322.4089 31809.488 31809.488 788.41264 788.41264 Loop time of 13.532 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.899 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.271 | 13.271 | 13.271 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035179 | 0.035179 | 0.035179 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17278 | 0.17278 | 0.17278 | 0.0 | 1.28 Other | | 0.05283 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275590 ave 275590 max 275590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275590 Ave neighs/atom = 137.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.95669774317, Press = 9.87235742684577 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17355.305 -17355.305 -17438.613 -17438.613 322.4089 322.4089 31809.488 31809.488 788.41264 788.41264 13000 -17358.665 -17358.665 -17438.052 -17438.052 307.23387 307.23387 31854.757 31854.757 -3880.911 -3880.911 Loop time of 13.7789 on 1 procs for 1000 steps with 2000 atoms Performance: 6.270 ns/day, 3.827 hours/ns, 72.574 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.398 | 13.398 | 13.398 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075611 | 0.075611 | 0.075611 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28273 | 0.28273 | 0.28273 | 0.0 | 2.05 Other | | 0.02282 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275354 ave 275354 max 275354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275354 Ave neighs/atom = 137.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.896667751126, Press = 3.49561536263916 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17358.665 -17358.665 -17438.052 -17438.052 307.23387 307.23387 31854.757 31854.757 -3880.911 -3880.911 14000 -17358.57 -17358.57 -17440.51 -17440.51 317.11448 317.11448 31820.151 31820.151 -324.71282 -324.71282 Loop time of 13.8301 on 1 procs for 1000 steps with 2000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.306 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.511 | 13.511 | 13.511 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054993 | 0.054993 | 0.054993 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25158 | 0.25158 | 0.25158 | 0.0 | 1.82 Other | | 0.01276 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274838 ave 274838 max 274838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274838 Ave neighs/atom = 137.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.173217895103, Press = 1.90518871811652 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17358.57 -17358.57 -17440.51 -17440.51 317.11448 317.11448 31820.151 31820.151 -324.71282 -324.71282 15000 -17354.785 -17354.785 -17436.553 -17436.553 316.44902 316.44902 31836.074 31836.074 -1611.8706 -1611.8706 Loop time of 13.3432 on 1 procs for 1000 steps with 2000 atoms Performance: 6.475 ns/day, 3.706 hours/ns, 74.945 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.884 | 12.884 | 12.884 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13491 | 0.13491 | 0.13491 | 0.0 | 1.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25112 | 0.25112 | 0.25112 | 0.0 | 1.88 Other | | 0.07295 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274844 ave 274844 max 274844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274844 Ave neighs/atom = 137.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.271285551487, Press = 2.4849371109919 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17354.785 -17354.785 -17436.553 -17436.553 316.44902 316.44902 31836.074 31836.074 -1611.8706 -1611.8706 16000 -17358.333 -17358.333 -17437.882 -17437.882 307.86509 307.86509 31830.86 31830.86 -1263.1423 -1263.1423 Loop time of 14.268 on 1 procs for 1000 steps with 2000 atoms Performance: 6.056 ns/day, 3.963 hours/ns, 70.087 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.987 | 13.987 | 13.987 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075149 | 0.075149 | 0.075149 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19286 | 0.19286 | 0.19286 | 0.0 | 1.35 Other | | 0.01286 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275202 ave 275202 max 275202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275202 Ave neighs/atom = 137.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.486385981582, Press = 5.31451065921104 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17358.333 -17358.333 -17437.882 -17437.882 307.86509 307.86509 31830.86 31830.86 -1263.1423 -1263.1423 17000 -17353.685 -17353.685 -17436.639 -17436.639 321.03873 321.03873 31831.216 31831.216 -1226.5271 -1226.5271 Loop time of 13.8033 on 1 procs for 1000 steps with 2000 atoms Performance: 6.259 ns/day, 3.834 hours/ns, 72.447 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.431 | 13.431 | 13.431 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09548 | 0.09548 | 0.09548 | 0.0 | 0.69 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24676 | 0.24676 | 0.24676 | 0.0 | 1.79 Other | | 0.03041 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274994 ave 274994 max 274994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274994 Ave neighs/atom = 137.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.729628303739, Press = -0.925730201148019 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17353.685 -17353.685 -17436.639 -17436.639 321.03873 321.03873 31831.216 31831.216 -1226.5271 -1226.5271 18000 -17356.123 -17356.123 -17434.407 -17434.407 302.96394 302.96394 31827.519 31827.519 -708.25828 -708.25828 Loop time of 14.5434 on 1 procs for 1000 steps with 2000 atoms Performance: 5.941 ns/day, 4.040 hours/ns, 68.760 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.222 | 14.222 | 14.222 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095384 | 0.095384 | 0.095384 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21279 | 0.21279 | 0.21279 | 0.0 | 1.46 Other | | 0.01302 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275212 ave 275212 max 275212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275212 Ave neighs/atom = 137.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.799136457793, Press = -1.25700068823007 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17356.123 -17356.123 -17434.407 -17434.407 302.96394 302.96394 31827.519 31827.519 -708.25828 -708.25828 19000 -17352.899 -17352.899 -17437.446 -17437.446 327.2065 327.2065 31797.506 31797.506 2130.5334 2130.5334 Loop time of 13.7491 on 1 procs for 1000 steps with 2000 atoms Performance: 6.284 ns/day, 3.819 hours/ns, 72.732 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.459 | 13.459 | 13.459 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064831 | 0.064831 | 0.064831 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21209 | 0.21209 | 0.21209 | 0.0 | 1.54 Other | | 0.01286 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275396 ave 275396 max 275396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275396 Ave neighs/atom = 137.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876509796046, Press = -1.2962524065988 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17352.899 -17352.899 -17437.446 -17437.446 327.2065 327.2065 31797.506 31797.506 2130.5334 2130.5334 20000 -17357.996 -17357.996 -17438.075 -17438.075 309.91278 309.91278 31829.153 31829.153 -1088.0208 -1088.0208 Loop time of 13.4582 on 1 procs for 1000 steps with 2000 atoms Performance: 6.420 ns/day, 3.738 hours/ns, 74.304 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.066 | 13.066 | 13.066 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11554 | 0.11554 | 0.11554 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24327 | 0.24327 | 0.24327 | 0.0 | 1.81 Other | | 0.03286 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275292 ave 275292 max 275292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275292 Ave neighs/atom = 137.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.965178989163, Press = 1.38840140369889 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17357.996 -17357.996 -17438.075 -17438.075 309.91278 309.91278 31829.153 31829.153 -1088.0208 -1088.0208 21000 -17353.239 -17353.239 -17437.255 -17437.255 325.14719 325.14719 31842.888 31842.888 -2309.4998 -2309.4998 Loop time of 13.1964 on 1 procs for 1000 steps with 2000 atoms Performance: 6.547 ns/day, 3.666 hours/ns, 75.778 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.836 | 12.836 | 12.836 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11538 | 0.11538 | 0.11538 | 0.0 | 0.87 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23182 | 0.23182 | 0.23182 | 0.0 | 1.76 Other | | 0.01284 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275308 ave 275308 max 275308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275308 Ave neighs/atom = 137.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.193643591567, Press = 2.16420988454275 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17353.239 -17353.239 -17437.255 -17437.255 325.14719 325.14719 31842.888 31842.888 -2309.4998 -2309.4998 22000 -17354.361 -17354.361 -17437.546 -17437.546 321.9319 321.9319 31847.814 31847.814 -2779.7854 -2779.7854 Loop time of 13.0547 on 1 procs for 1000 steps with 2000 atoms Performance: 6.618 ns/day, 3.626 hours/ns, 76.601 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.795 | 12.795 | 12.795 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055578 | 0.055578 | 0.055578 | 0.0 | 0.43 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1717 | 0.1717 | 0.1717 | 0.0 | 1.32 Other | | 0.03276 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274992 ave 274992 max 274992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274992 Ave neighs/atom = 137.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168154925803, Press = 1.18167600582986 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17354.361 -17354.361 -17437.546 -17437.546 321.9319 321.9319 31847.814 31847.814 -2779.7854 -2779.7854 23000 -17357.61 -17357.61 -17435.225 -17435.225 300.3789 300.3789 31832.737 31832.737 -1277.6258 -1277.6258 Loop time of 12.7276 on 1 procs for 1000 steps with 2000 atoms Performance: 6.788 ns/day, 3.535 hours/ns, 78.570 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.388 | 12.388 | 12.388 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054871 | 0.054871 | 0.054871 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.252 | 0.252 | 0.252 | 0.0 | 1.98 Other | | 0.03281 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275002 ave 275002 max 275002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275002 Ave neighs/atom = 137.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.235814096357, Press = -3.88106268153006 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17357.61 -17357.61 -17435.225 -17435.225 300.3789 300.3789 31832.737 31832.737 -1277.6258 -1277.6258 24000 -17350.316 -17350.316 -17436.391 -17436.391 333.12 333.12 31793.407 31793.407 2715.9677 2715.9677 Loop time of 12.5478 on 1 procs for 1000 steps with 2000 atoms Performance: 6.886 ns/day, 3.485 hours/ns, 79.695 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.217 | 12.217 | 12.217 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095366 | 0.095366 | 0.095366 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22254 | 0.22254 | 0.22254 | 0.0 | 1.77 Other | | 0.01316 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275076 ave 275076 max 275076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275076 Ave neighs/atom = 137.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.347465256824, Press = 0.388820424597816 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17350.316 -17350.316 -17436.391 -17436.391 333.12 333.12 31793.407 31793.407 2715.9677 2715.9677 25000 -17361.168 -17361.168 -17441.391 -17441.391 310.47226 310.47226 31805.003 31805.003 535.21718 535.21718 Loop time of 12.8681 on 1 procs for 1000 steps with 2000 atoms Performance: 6.714 ns/day, 3.574 hours/ns, 77.712 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.597 | 12.597 | 12.597 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074791 | 0.074791 | 0.074791 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16369 | 0.16369 | 0.16369 | 0.0 | 1.27 Other | | 0.03278 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275558 ave 275558 max 275558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275558 Ave neighs/atom = 137.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372702548997, Press = 2.00070639753634 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17361.168 -17361.168 -17441.391 -17441.391 310.47226 310.47226 31805.003 31805.003 535.21718 535.21718 26000 -17357.734 -17357.734 -17436.745 -17436.745 305.78143 305.78143 31844.984 31844.984 -2568.9977 -2568.9977 Loop time of 12.0642 on 1 procs for 1000 steps with 2000 atoms Performance: 7.162 ns/day, 3.351 hours/ns, 82.890 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.764 | 11.764 | 11.764 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034916 | 0.034916 | 0.034916 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23249 | 0.23249 | 0.23249 | 0.0 | 1.93 Other | | 0.03304 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275232 ave 275232 max 275232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275232 Ave neighs/atom = 137.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.248823751114, Press = 1.64060625729742 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17357.734 -17357.734 -17436.745 -17436.745 305.78143 305.78143 31844.984 31844.984 -2568.9977 -2568.9977 27000 -17355.693 -17355.693 -17436.881 -17436.881 314.20864 314.20864 31832.284 31832.284 -1121.9923 -1121.9923 Loop time of 12.0157 on 1 procs for 1000 steps with 2000 atoms Performance: 7.191 ns/day, 3.338 hours/ns, 83.224 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.754 | 11.754 | 11.754 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075281 | 0.075281 | 0.075281 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17308 | 0.17308 | 0.17308 | 0.0 | 1.44 Other | | 0.01291 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275124 ave 275124 max 275124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275124 Ave neighs/atom = 137.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324260348794, Press = -0.476022584257064 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17355.693 -17355.693 -17436.881 -17436.881 314.20864 314.20864 31832.284 31832.284 -1121.9923 -1121.9923 28000 -17360.568 -17360.568 -17443.669 -17443.669 321.60869 321.60869 31809.804 31809.804 192.3342 192.3342 Loop time of 11.9783 on 1 procs for 1000 steps with 2000 atoms Performance: 7.213 ns/day, 3.327 hours/ns, 83.484 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.782 | 11.782 | 11.782 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071334 | 0.071334 | 0.071334 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11227 | 0.11227 | 0.11227 | 0.0 | 0.94 Other | | 0.01273 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275158 ave 275158 max 275158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275158 Ave neighs/atom = 137.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.254688170889, Press = -1.42443464643726 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17360.568 -17360.568 -17443.669 -17443.669 321.60869 321.60869 31809.804 31809.804 192.3342 192.3342 29000 -17354.285 -17354.285 -17436.214 -17436.214 317.07227 317.07227 31791.019 31791.019 2630.5598 2630.5598 Loop time of 12.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 6.953 ns/day, 3.452 hours/ns, 80.478 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.204 | 12.204 | 12.204 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03534 | 0.03534 | 0.03534 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17321 | 0.17321 | 0.17321 | 0.0 | 1.39 Other | | 0.01309 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274934 ave 274934 max 274934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274934 Ave neighs/atom = 137.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.210433664318, Press = 0.872870801961959 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17354.285 -17354.285 -17436.214 -17436.214 317.07227 317.07227 31791.019 31791.019 2630.5598 2630.5598 30000 -17357.744 -17357.744 -17437.98 -17437.98 310.52265 310.52265 31804.682 31804.682 1187.5814 1187.5814 Loop time of 12.1269 on 1 procs for 1000 steps with 2000 atoms Performance: 7.125 ns/day, 3.369 hours/ns, 82.461 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.826 | 11.826 | 11.826 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055205 | 0.055205 | 0.055205 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23266 | 0.23266 | 0.23266 | 0.0 | 1.92 Other | | 0.01307 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275444 ave 275444 max 275444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275444 Ave neighs/atom = 137.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19034998275, Press = 0.584587385871142 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17357.744 -17357.744 -17437.98 -17437.98 310.52265 310.52265 31804.682 31804.682 1187.5814 1187.5814 31000 -17358.098 -17358.098 -17438.736 -17438.736 312.07743 312.07743 31815.851 31815.851 32.466754 32.466754 Loop time of 12.5481 on 1 procs for 1000 steps with 2000 atoms Performance: 6.885 ns/day, 3.486 hours/ns, 79.693 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.197 | 12.197 | 12.197 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075587 | 0.075587 | 0.075587 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24254 | 0.24254 | 0.24254 | 0.0 | 1.93 Other | | 0.03307 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275256 ave 275256 max 275256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275256 Ave neighs/atom = 137.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176648644017, Press = 1.18021277376935 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (minin/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17346.358 -17346.358 -17433.467 -17433.467 337.12062 337.12062 31826.31 31826.31 -176.0161 -176.0161 32000 -17341.121 -17341.121 -17428.956 -17428.956 339.92852 339.92852 31822.893 31822.893 668.64523 668.64523 Loop time of 12.3736 on 1 procs for 1000 steps with 2000 atoms Performance: 6.983 ns/day, 3.437 hours/ns, 80.817 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.144 | 12.144 | 12.144 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045195 | 0.045195 | 0.045195 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15166 | 0.15166 | 0.15166 | 0.0 | 1.23 Other | | 0.03268 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275444 ave 275444 max 275444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275444 Ave neighs/atom = 137.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.315325420887, Press = 0.928248298905214 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17341.121 -17341.121 -17428.956 -17428.956 339.92852 339.92852 31822.893 31822.893 668.64523 668.64523 33000 -17347.913 -17347.913 -17434.18 -17434.18 333.86347 333.86347 31823.407 31823.407 -81.494209 -81.494209 Loop time of 15.3146 on 1 procs for 1000 steps with 2000 atoms Performance: 5.642 ns/day, 4.254 hours/ns, 65.297 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.025 | 15.025 | 15.025 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054572 | 0.054572 | 0.054572 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2023 | 0.2023 | 0.2023 | 0.0 | 1.32 Other | | 0.03265 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276076 ave 276076 max 276076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276076 Ave neighs/atom = 138.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.434144927108, Press = 1.12108866801422 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17347.913 -17347.913 -17434.18 -17434.18 333.86347 333.86347 31823.407 31823.407 -81.494209 -81.494209 34000 -17349.465 -17349.465 -17432.411 -17432.411 321.00925 321.00925 31818.27 31818.27 454.65785 454.65785 Loop time of 14.2862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.048 ns/day, 3.968 hours/ns, 69.998 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.888 | 13.888 | 13.888 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074521 | 0.074521 | 0.074521 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26125 | 0.26125 | 0.26125 | 0.0 | 1.83 Other | | 0.06268 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275538 ave 275538 max 275538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275538 Ave neighs/atom = 137.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.427148362318, Press = -0.572163915133201 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17349.465 -17349.465 -17432.411 -17432.411 321.00925 321.00925 31818.27 31818.27 454.65785 454.65785 35000 -17345.918 -17345.918 -17430.357 -17430.357 326.78834 326.78834 31840.981 31840.981 -1395.187 -1395.187 Loop time of 13.4364 on 1 procs for 1000 steps with 2000 atoms Performance: 6.430 ns/day, 3.732 hours/ns, 74.425 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.028 | 13.028 | 13.028 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094362 | 0.094362 | 0.094362 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26176 | 0.26176 | 0.26176 | 0.0 | 1.95 Other | | 0.05275 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275870 ave 275870 max 275870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275870 Ave neighs/atom = 137.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418398163345, Press = -0.57510419575962 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17345.918 -17345.918 -17430.357 -17430.357 326.78834 326.78834 31840.981 31840.981 -1395.187 -1395.187 36000 -17347.713 -17347.713 -17433.561 -17433.561 332.24116 332.24116 31858.556 31858.556 -3401.8597 -3401.8597 Loop time of 13.5858 on 1 procs for 1000 steps with 2000 atoms Performance: 6.360 ns/day, 3.774 hours/ns, 73.607 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.226 | 13.226 | 13.226 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05492 | 0.05492 | 0.05492 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29284 | 0.29284 | 0.29284 | 0.0 | 2.16 Other | | 0.01242 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275496 ave 275496 max 275496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors =ghs/atom = 137.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.742812247541, Press = 2.89862859452895 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17379.509 -17379.509 -17450.297 -17450.297 273.95536 273.95536 31811.851 31811.851 -1169.0165 -1169.0165 37000 -17379.011 -17379.011 -17449.168 -17449.168 271.51555 271.51555 31805.214 31805.214 -381.44673 -381.44673 Loop time of 14.2011 on 1 procs for 1000 steps with 2000 atoms Performance: 6.084 ns/day, 3.945 hours/ns, 70.417 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.703 | 13.703 | 13.703 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1044 | 0.1044 | 0.1044 | 0.0 | 0.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.35109 | 0.35109 | 0.35109 | 0.0 | 2.47 Other | | 0.04262 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274556 ave 274556 max 274556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274556 Ave neighs/atom = 137.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788992401129, Press = 2.46296255794218 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17379.011 -17379.011 -17449.168 -17449.168 271.51555 271.51555 31805.214 31805.214 -381.44673 -381.44673 38000 -17378.012 -17378.012 -17449.801 -17449.801 277.8296 277.8296 31786.479 31786.479 1344.2407 1344.2407 Loop time of 12.8928 on 1 procs for 1000 steps with 2000 atoms Performance: 6.701 ns/day, 3.581 hours/ns, 77.563 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.556 | 12.556 | 12.556 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054045 | 0.054045 | 0.054045 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27048 | 0.27048 | 0.27048 | 0.0 | 2.10 Other | | 0.01253 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274666 ave 274666 max 274666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274666 Ave neighs/atom = 137.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.794310378813, Press = 1.48386969072049 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17378.012 -17378.012 -17449.801 -17449.801 277.8296 277.8296 31786.479 31786.479 1344.2407 1344.2407 39000 -17379.269 -17379.269 -17447.689 -17447.689 264.79161 264.79161 31830.934 31830.934 -2908.9561 -2908.9561 Loop time of 12.9807 on 1 procs for 1000 steps with 2000 atoms Performance: 6.656 ns/day, 3.606 hours/ns, 77.037 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.743 | 12.743 | 12.743 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074201 | 0.074201 | 0.074201 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15059 | 0.15059 | 0.15059 | 0.0 | 1.16 Other | | 0.01256 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274802 ave 274802 max 274802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274802 Ave neighs/atom = 137.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.808492068878, Press = 0.189321731617061 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17379.269 -17379.269 -17447.689 -17447.689 264.79161 264.79161 31830.934 31830.934 -2908.9561 -2908.9561 40000 -17376.063 -17376.063 -17446.498 -17446.498 272.58981 272.58981 31819.167 31819.167 -1407.5419 -1407.5419 Loop time of 13.8073 on 1 procs for 1000 steps with 2000 atoms Performance: 6.258 ns/day, 3.835 hours/ns, 72.425 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.489 | 13.489 | 13.489 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15446 | 0.15446 | 0.15446 | 0.0 | 1.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13117 | 0.13117 | 0.13117 | 0.0 | 0.95 Other | | 0.0327 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274658 ave 274658 max 274658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274658 Ave neighs/atom = 137.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860615880664, Press = 2.35021302776194 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17376.063 -17376.063 -17446.498 -17446.498 272.58981 272.58981 31819.167 31819.167 -1407.5419 -1407.5419 41000 -17380.152 -17380.152 -17451.809 -17451.809 277.32368 277.32368 31790.479 31790.479 760.5381 760.5381 Loop time of 12.8972 on 1 procs for 1000 steps with 2000 atoms Performance: 6.699 ns/day, 3.583 hours/ns, 77.536 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.58 | 12.58 | 12.58 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094342 | 0.094342 | 0.094342 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21033 | 0.21033 | 0.21033 | 0.0 | 1.63 Other | | 0.01256 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274562 ave 274562 max 274562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274562 Ave neighs/atom = 137.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909417831192, Press = 2.07128500898455 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17380.152 -17380.152 -17451.809 -17451.809 277.32368 277.32368 31790.479 31790.479 760.5381 760.5381 42000 -17382.069 -17382.069 -17450.237 -17450.237 263.8188 263.8188 31799.408 31799.408 -146.42246 -146.42246 Loop time of 12.8717 on 1 procs for 1000 steps with 2000 atoms Performance: 6.712 ns/day, 3.575 hours/ns, 77.690 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.674 | 12.674 | 12.674 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054462 | 0.054462 | 0.054462 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1112 | 0.1112 | 0.1112 | 0.0 | 0.86 Other | | 0.03241 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274646 ave 274646 max 274646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274646 Ave neighs/atom = 137.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885427518834, Press = 0.439180304054694 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17382.069 -17382.069 -17450.237 -17450.237 263.8188 263.8188 31799.408 31799.408 -146.42246 -146.42246 43000 -17378.342 -17378.342 -17446.138 -17446.138 262.37804 262.37804 31823.655 31823.655 -2083.0744 -2083.0744 Loop time of 12.8723 on 1 procs for 1000 steps with 2000 atoms Performance: 6.712 ns/day, 3.576 hours/ns, 77.686 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.404 | 12.404 | 12.404 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11479 | 0.11479 | 0.11479 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34106 | 0.34106 | 0.34106 | 0.0 | 2.65 Other | | 0.01256 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274770 ave 274770 max 274770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274770 Ave neighs/atom = 137.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853179767871, Press = 1.00039909895674 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17378.342 -17378.342 -17446.138 -17446.138 262.37804 262.37804 31823.655 31823.655 -2083.0744 -2083.0744 44000 -17377.208 -17377.208 -17448.043 -17448.043 274.13828 274.13828 31860.972 31860.972 -5631.4744 -5631.4744 Loop time of 13.1321 on 1 procs for 1000 steps with 2000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.149 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.774 | 12.774 | 12.774 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094413 | 0.094413 | 0.094413 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23083 | 0.23083 | 0.23083 | 0.0 | 1.76 Other | | 0.03247 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274678 ave 274678 max 274678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274678 Ave neighs/atom = 137.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.835362158721, Press = 1.24127733624583 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17377.208 -17377.208 -17448.043 -17448.043 274.13828 274.13828 31860.972 31860.972 -5631.4744 -5631.4744 45000 -17375.936 -17375.936 -17449.739 -17449.739 285.62565 285.62565 31820.297 31820.297 -1816.6562 -1816.6562 Loop time of 12.9804 on 1 procs for 1000 steps with 2000 atoms Performance: 6.656 ns/day, 3.606 hours/ns, 77.039 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.728 | 12.728 | 12.728 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03461 | 0.03461 | 0.03461 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20506 | 0.20506 | 0.20506 | 0.0 | 1.58 Other | | 0.01255 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274476 ave 274476 max 274476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274476 Ave neighs/atom = 137.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844212435656, Press = 2.24152061519414 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17375.936 -17375.936 -17449.739 -17449.739 285.62565 285.62565 31820.297 31820.297 -1816.6562 -1816.6562 46000 -17379.784 -17379.784 -17449.718 -17449.718 270.65087 270.65087 31804.207 31804.207 -301.02578 -301.02578 Loop time of 12.9463 on 1 procs for 1000 steps with 2000 atoms Performance: 6.674 ns/day, 3.596 hours/ns, 77.242 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.707 | 12.707 | 12.707 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054949 | 0.054949 | 0.054949 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17166 | 0.17166 | 0.17166 | 0.0 | 1.33 Other | | 0.01242 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274464 ave 274464 max 274464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274464 Ave neighs/atom = 137.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850226452797, Press = 2.4777365435895 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17379.784 -17379.784 -17449.718 -17449.718 270.65087 270.65087 31804.207 31804.207 -301.02578 -301.02578 47000 -17376.548 -17376.548 -17447.48 -17447.48 274.51376 274.51376 31782.795 31782.795 1936.2816 1936.2816 Loop time of 11.8095 on 1 procs for 1000 steps with 2000 atoms Performance: 7.316 ns/day, 3.280 hours/ns, 84.677 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.523 | 11.523 | 11.523 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075425 | 0.075425 | 0.075425 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 1.28 Other | | 0.05951 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274542 ave 274542 max 274542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274542 Ave neighs/atom = 137.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87015082841, Press = 1.76439719750008 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17376.548 -17376.548 -17447.48 -17447.48 274.51376 274.51376 31782.795 31782.795 1936.2816 1936.2816 48000 -17381.311 -17381.311 -17449.606 -17449.606 264.30659 264.30659 31792.376 31792.376 638.98764 638.98764 Loop time of 12.4224 on 1 procs for 1000 steps with 2000 atoms Performance: 6.955 ns/day, 3.451 hours/ns, 80.500 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.085 | 12.085 | 12.085 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054113 | 0.054113 | 0.054113 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25091 | 0.25091 | 0.25091 | 0.0 | 2.02 Other | | 0.03248 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274938 ave 274938 max 274938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274938 Ave neighs/atom = 137.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856716226707, Press = 1.43417743924858 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17381.311 -17381.311 -17449.606 -17449.606 264.30659 264.30659 31792.376 31792.376 638.98764 638.98764 49000 -17376.813 -17376.813 -17446.264 -17446.264 268.78308 268.78308 31780.847 31780.847 2219.0502 2219.0502 Loop time of 12.2587 on 1 procs for 1000 steps with 2000 atoms Performance: 7.048 ns/day, 3.405 hours/ns, 81.575 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074058 | 0.074058 | 0.074058 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19132 | 0.19132 | 0.19132 | 0.0 | 1.56 Other | | 0.05261 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274722 ave 274722 max 274722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274722 Ave neighs/atom = 137.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8091334506, Press = 0.967086958166406 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17376.813 -17376.813 -17446.264 -17446.264 268.78308 268.78308 31780.847 31780.847 2219.0502 2219.0502 50000 -17375.244 -17375.244 -17445.282 -17445.282 271.05575 271.05575 31804.944 31804.944 -73.051887 -73.051887 Loop time of 12.3588 on 1 procs for 1000 steps with 2000 atoms Performance: 6.991 ns/day, 3.433 hours/ns, 80.914 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.021 | 12.021 | 12.021 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054077 | 0.054077 | 0.054077 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2308 | 0.2308 | 0.2308 | 0.0 | 1.87 Other | | 0.05237 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274912 ave 274912 max 274912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274912 Ave neighs/atom = 137.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846966100562, Press = 0.371633875028901 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17375.244 -17375.244 -17445.282 -17445.282 271.05575 271.05575 31804.944 31804.944 -73.051887 -73.051887 51000 -17377.728 -17377.728 -17448.991 -17448.991 275.79597 275.79597 31826.813 31826.813 -2311.9936 -2311.9936 Loop time of 12.5463 on 1 procs for 1000 steps with 2000 atoms Performance: 6.886 ns/day, 3.485 hours/ns, 79.705 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.227 | 12.227 | 12.227 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094411 | 0.094411 | 0.094411 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19231 | 0.19231 | 0.19231 | 0.0 | 1.53 Other | | 0.03261 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275026 ave 275026 max 275026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275026 Ave neighs/atom = 137.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879790548326, Press = 0.211856492891292 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17377.728 -17377.728 -17448.991 -17448.991 275.79597 275.79597 31826.813 31826.813 -2311.9936 -2311.9936 52000 -17378.416 -17378.416 -17448.433 -17448.433 270.97523 270.97523 31840.957 31840.957 -3865.2221 -3865.2221 Loop time of 12.2512 on 1 procs for 1000 steps with 2000 atoms Performance: 7.052 ns/day, 3.403 hours/ns, 81.625 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.03 | 12.03 | 12.03 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054165 | 0.054165 | 0.054165 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15456 | 0.15456 | 0.15456 | 0.0 | 1.26 Other | | 0.01251 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274374 ave 274374 max 274374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274374 Ave neighs/atom = 137.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90755472781, Press = 1.09981161614054 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17378.416 -17378.416 -17448.433 -17448.433 270.97523 270.97523 31840.957 31840.957 -3865.2221 -3865.2221 53000 -17377.731 -17377.731 -17449.181 -17449.181 276.52043 276.52043 31811.646 31811.646 -1108.6352 -1108.6352 Loop time of 11.1711 on 1 procs for 1000 steps with 2000 atoms Performance: 7.734 ns/day, 3.103 hours/ns, 89.517 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 | 10.883 | 10.883 | 10.883 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034102 | 0.034102 | 0.034102 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22123 | 0.22123 | 0.22123 | 0.0 | 1.98 Other | | 0.03241 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274190 ave 274190 max 274190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274190 Ave neighs/atom = 137.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885932542484, Press = 1.94537331450735 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17377.731 -17377.731 -17449.181 -17449.181 276.52043 276.52043 31811.646 31811.646 -1108.6352 -1108.6352 54000 -17376.557 -17376.557 -17447.861 -17447.861 275.95374 275.95374 31784.207 31784.207 1744.0447 1744.0447 Loop time of 11.623 on 1 procs for 1000 steps with 2000 atoms Performance: 7.434 ns/day, 3.229 hours/ns, 86.037 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.386 | 11.386 | 11.386 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074227 | 0.074227 | 0.074227 | 0.0 | 0.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12994 | 0.12994 | 0.12994 | 0.0 | 1.12 Other | | 0.03257 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274450 ave 274450 max 274450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274450 Ave neighs/atom = 137.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854112177161, Press = 1.68337137950512 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17376.557 -17376.557 -17447.861 -17447.861 275.95374 275.95374 31784.207 31784.207 1744.0447 1744.0447 55000 -17378.774 -17378.774 -17447.82 -17447.82 267.21511 267.21511 31784.116 31784.116 1694.8975 1694.8975 Loop time of 11.569 on 1 procs for 1000 steps with 2000 atoms Performance: 7.468 ns/day, 3.214 hours/ns, 86.438 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.325 | 11.325 | 11.325 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036003 | 0.036003 | 0.036003 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19565 | 0.19565 | 0.19565 | 0.0 | 1.69 Other | | 0.01239 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274830 ave 274830 max 274830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274830 Ave neighs/atom = 137.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874420671805, Press = 1.3834538013282 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17378.774 -17378.774 -17447.82 -17447.82 267.21511 267.21511 31784.116 31784.116 1694.8975 1694.8975 56000 -17376.557 -17376.557 -17448.596 -17448.596 278.79855 278.79855 31801.022 31801.022 84.337633 84.337633 Loop time of 11.5073 on 1 procs for 1000 steps with 2000 atoms Performance: 7.508 ns/day, 3.196 hours/ns, 86.901 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 | 11.154 | 11.154 | 11.154 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14143 | 0.14143 | 0.14143 | 0.0 | 1.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17956 | 0.17956 | 0.17956 | 0.0 | 1.56 Other | | 0.03273 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274924 ave 274924 max 274924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274924 Ave neighs/atom = 137.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897011768248, Press = 1.35156047114369 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17376.557 -17376.557 -17448.596 -17448.596 278.79855 278.79855 31801.022 31801.022 84.337633 84.337633 57000 -17375.613 -17375.613 -17447.224 -17447.224 277.14137 277.14137 31778.809 31778.809 2347.6314 2347.6314 Loop time of 11.398 on 1 procs for 1000 steps with 2000 atoms Performance: 7.580 ns/day, 3.166 hours/ns, 87.735 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.089 | 11.089 | 11.089 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054136 | 0.054136 | 0.054136 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22237 | 0.22237 | 0.22237 | 0.0 | 1.95 Other | | 0.03243 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274620 ave 274620 max 274620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274620 Ave neighs/atom = 137.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907480762596, Press = 0.231963855650366 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17375.613 -17375.613 -17447.224 -17447.224 277.14137 277.14137 31778.809 31778.809 2347.6314 2347.6314 58000 -17378.392 -17378.392 -17448.601 -17448.601 271.7165 271.7165 31801.748 31801.748 -14.04545 -14.04545 Loop time of 11.4302 on 1 procs for 1000 steps with 2000 atoms Performance: 7.559 ns/day, 3.175 hours/ns, 87.488 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 | 11.124 | 11.124 | 11.124 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095954 | 0.095954 | 0.095954 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17683 | 0.17683 | 0.17683 | 0.0 | 1.55 Other | | 0.03289 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275128 ave 275128 max 275128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275128 Ave neighs/atom = 137.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911414525103, Press = 0.100540629710729 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17378.392 -17378.392 -17448.601 -17448.601 271.7165 271.7165 31801.748 31801.748 -14.04545 -14.04545 59000 -17379.139 -17379.139 -17449.908 -17449.908 273.88422 273.88422 31818.48 31818.48 -1858.0312 -1858.0312 Loop time of 11.2981 on 1 procs for 1000 steps with 2000 atoms Performance: 7.647 ns/day, 3.138 hours/ns, 88.511 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 | 10.981 | 10.981 | 10.981 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071949 | 0.071949 | 0.071949 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2267 | 0.2267 | 0.2267 | 0.0 | 2.01 Other | | 0.01884 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274848 ave 274848 max 274848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274848 Ave neighs/atom = 137.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908417115191, Press = 0.792330537729546 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17379.139 -17379.139 -17449.908 -17449.908 273.88422 273.88422 31818.48 31818.48 -1858.0312 -1858.0312 60000 -17377.385 -17377.385 -17449.073 -17449.073 277.44019 277.44019 31806.84 31806.84 -530.59168 -530.59168 Loop time of 11.3961 on 1 procs for 1000 steps with 2000 atoms Performance: 7.582 ns/day, 3.166 hours/ns, 87.749 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 | 11.045 | 11.045 | 11.045 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12281 | 0.12281 | 0.12281 | 0.0 | 1.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19348 | 0.19348 | 0.19348 | 0.0 | 1.70 Other | | 0.03485 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274404 ave 274404 max 274404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274404 Ave neighs/atom = 137.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.954138481941, Press = 0.338986688511814 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17377.385 -17377.385 -17449.073 -17449.073 277.44019 277.44019 31806.84 31806.84 -530.59168 -530.59168 61000 -17376.009 -17376.009 -17448.338 -17448.338 279.92002 279.92002 31818.827 31818.827 -1567.4374 -1567.4374 Loop time of 11.3462 on 1 procs for 1000 steps with 2000 atoms Performance: 7.615 ns/day, 3.152 hours/ns, 88.135 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 | 11.103 | 11.103 | 11.103 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054208 | 0.054208 | 0.054208 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17647 | 0.17647 | 0.17647 | 0.0 | 1.56 Other | | 0.01246 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274492 ave 274492 max 274492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274492 Ave neighs/atom = 137.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.971377479329, Press = 1.10420302188632 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17376.009 -17376.009 -17448.338 -17448.338 279.92002 279.92002 31818.827 31818.827 -1567.4374 -1567.4374 62000 -17383.236 -17383.236 -17451.323 -17451.323 263.5043 263.5043 31805.811 31805.811 -846.52796 -846.52796 Loop time of 11.2599 on 1 procs for 1000 steps with 2000 atoms Performance: 7.673 ns/day, 3.128 hours/ns, 88.811 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 | 11.063 | 11.063 | 11.063 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054199 | 0.054199 | 0.054199 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13027 | 0.13027 | 0.13027 | 0.0 | 1.16 Other | | 0.01229 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274412 ave 274412 max 274412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274412 Ave neighs/atom = 137.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.947290556067, Press = 1.47390782387462 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17383.236 -17383.236 -17451.323 -17451.323 263.5043 263.5043 31805.811 31805.811 -846.52796 -846.52796 63000 -17375.9 -17375.9 -17449.085 -17449.085 283.23088 283.23088 31797.533 31797.533 411.09546 411.09546 Loop time of 11.0786 on 1 procs for 1000 steps with 2000 atoms Performance: 7.799 ns/day, 3.077 hours/ns, 90.264 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 | 10.841 | 10.841 | 10.841 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052249 | 0.052249 | 0.052249 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17294 | 0.17294 | 0.17294 | 0.0 | 1.56 Other | | 0.01279 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274410 ave 274410 max 274410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274410 Ave neighs/atom = 137.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9389863715, Press = 1.14365701329664 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17375.9 -17375.9 -17449.085 -17449.085 283.23088 283.23088 31797.533 31797.533 411.09546 411.09546 64000 -17379.281 -17379.281 -17448.051 -17448.051 266.14969 266.14969 31780.143 31780.143 2022.721 2022.721 Loop time of 8.0164 on 1 procs for 1000 steps with 2000 atoms Performance: 10.778 ns/day, 2.227 hours/ns, 124.744 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7925 | 7.7925 | 7.7925 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059746 | 0.059746 | 0.059746 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11149 | 0.11149 | 0.11149 | 0.0 | 1.39 Other | | 0.05262 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274758 ave 274758 max 274758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274758 Ave neighs/atom = 137.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96420834795, Press = 0.961572510597327 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17379.281 -17379.281 -17448.051 -17448.051 266.14969 266.14969 31780.143 31780.143 2022.721 2022.721 65000 -17380.975 -17380.975 -17449.481 -17449.481 265.12436 265.12436 31790.78 31790.78 808.79503 808.79503 Loop time of 8.98786 on 1 procs for 1000 steps with 2000 atoms Performance: 9.613 ns/day, 2.497 hours/ns, 111.261 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7821 | 8.7821 | 8.7821 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071209 | 0.071209 | 0.071209 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 1.36 Other | | 0.01267 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275026 ave 275026 max 275026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275026 Ave neighs/atom = 137.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.966297341604, Press = 0.777262681554076 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17380.975 -17380.975 -17449.481 -17449.481 265.12436 265.12436 31790.78 31790.78 808.79503 808.79503 66000 -17376.762 -17376.762 -17445.585 -17445.585 266.35142 266.35142 31789.271 31789.271 1411.4646 1411.4646 Loop time of 10.8472 on 1 procs for 1000 steps with 2000 atoms Performance: 7.965 ns/day, 3.013 hours/ns, 92.190 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.504 | 10.504 | 10.504 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094503 | 0.094503 | 0.094503 | 0.0 | 0.87 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2361 | 0.2361 | 0.2361 | 0.0 | 2.18 Other | | 0.01256 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274682 ave 274682 max 274682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274682 Ave neighs/atom = 137.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941625870146, Press = 0.830196513509815 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17376.762 -17376.762 -17445.585 -17445.585 266.35142 266.35142 31789.271 31789.271 1411.4646 1411.4646 67000 -17376.997 -17376.997 -17445.789 -17445.789 266.23025 266.23025 31784.434 31784.434 1774.3607 1774.3607 Loop time of 11.3031 on 1 procs for 1000 steps with 2000 atoms Performance: 7.644 ns/day, 3.140 hours/ns, 88.471 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 | 10.982 | 10.982 | 10.982 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034185 | 0.034185 | 0.034185 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2149 | 0.2149 | 0.2149 | 0.0 | 1.90 Other | | 0.07239 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275108 ave 275108 max 275108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275108 Ave neighs/atom = 137.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936339752144, Press = 0.336934005737779 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17376.997 -17376.997 -17445.789 -17445.789 266.23025 266.23025 31784.434 31784.434 1774.3607 1774.3607 68000 -17378.261 -17378.261 -17449.037 -17449.037 273.91018 273.91018 31815.042 31815.042 -1323.5779 -1323.5779 Loop time of 11.1785 on 1 procs for 1000 steps with 2000 atoms Performance: 7.729 ns/day, 3.105 hours/ns, 89.458 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 | 10.92 | 10.92 | 10.92 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054157 | 0.054157 | 0.054157 | 0.0 | 0.48 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 1.36 Other | | 0.05252 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275094 ave 275094 max 275094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275094 Ave neighs/atom = 137.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939620086299, Press = -0.217422543766641 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17378.261 -17378.261 -17449.037 -17449.037 273.91018 273.91018 31815.042 31815.042 -1323.5779 -1323.5779 69000 -17377.876 -17377.876 -17446.073 -17446.073 263.93153 263.93153 31834.5 31834.5 -3046.3265 -3046.3265 Loop time of 10.7185 on 1 procs for 1000 steps with 2000 atoms Performance: 8.061 ns/day, 2.977 hours/ns, 93.297 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.529 | 10.529 | 10.529 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084516 | 0.084516 | 0.084516 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.092015 | 0.092015 | 0.092015 | 0.0 | 0.86 Other | | 0.01279 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274578 ave 274578 max 274578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274578 Ave neighs/atom = 137.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990272476396, Press = 0.816696711090288 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17377.876 -17377.876 -17446.073 -17446.073 263.93153 263.93153 31834.5 31834.5 -3046.3265 -3046.3265 70000 -17378.399 -17378.399 -17449.416 -17449.416 274.84656 274.84656 31797.846 31797.846 205.87315 205.87315 Loop time of 11.2967 on 1 procs for 1000 steps with 2000 atoms Performance: 7.648 ns/day, 3.138 hours/ns, 88.521 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093964 | 0.093964 | 0.093964 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23084 | 0.23084 | 0.23084 | 0.0 | 2.04 Other | | 0.05274 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274772 ave 274772 max 274772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274772 Ave neighs/atom = 137.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.985180510836, Press = 0.963194153415555 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17378.399 -17378.399 -17449.416 -17449.416 274.84656 274.84656 31797.846 31797.846 205.87315 205.87315 71000 -17377.872 -17377.872 -17450.825 -17450.825 282.33671 282.33671 31803.247 31803.247 -301.56268 -301.56268 Loop time of 11.269 on 1 procs for 1000 steps with 2000 atoms Performance: 7.667 ns/day, 3.130 hours/ns, 88.739 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 | 10.992 | 10.992 | 10.992 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033792 | 0.033792 | 0.033792 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21118 | 0.21118 | 0.21118 | 0.0 | 1.87 Other | | 0.03235 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274722 ave 274722 max 274722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274722 Ave neighs/atom = 137.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.993989345061, Press = 0.67593937652818 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17377.872 -17377.872 -17450.825 -17450.825 282.33671 282.33671 31803.247 31803.247 -301.56268 -301.56268 72000 -17376.351 -17376.351 -17448.364 -17448.364 278.69754 278.69754 31795.537 31795.537 559.52016 559.52016 Loop time of 9.4193 on 1 procs for 1000 steps with 2000 atoms Performance: 9.173 ns/day, 2.616 hours/ns, 106.165 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 | 9.2187 | 9.2187 | 9.2187 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074136 | 0.074136 | 0.074136 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11387 | 0.11387 | 0.11387 | 0.0 | 1.21 Other | | 0.01254 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274400 ave 274400 max 274400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274400 Ave neighs/atom = 137.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.986643352175, Press = 0.338911271293326 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17376.351 -17376.351 -17448.364 -17448.364 278.69754 278.69754 31795.537 31795.537 559.52016 559.52016 73000 -17378.394 -17378.394 -17447.305 -17447.305 266.69338 266.69338 31837.977 31837.977 -3473.6546 -3473.6546 Loop time of 12.8614 on 1 procs for 1000 steps with 2000 atoms Performance: 6.718 ns/day, 3.573 hours/ns, 77.752 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.623 | 12.623 | 12.623 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033823 | 0.033823 | 0.033823 | 0.0 | 0.26 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.15173 | 0.15173 | 0.15173 | 0.0 | 1.18 Other | | 0.0526 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274766 ave 274766 max 274766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274766 Ave neighs/atom = 137.383 Neighbor list builds = 0 Dangerous builds = 0 31801.1172248397 LAMMPS calculation completed