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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000444174 secs Initial system volume: 65552.3638473927 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.129 -13278.129 -13440 -13440 313.15 313.15 65552.364 65552.364 2637.5336 2637.5336 1000 -13108.95 -13108.95 -13280.402 -13280.402 331.68655 331.68655 66585.633 66585.633 -188.38672 -188.38672 Loop time of 19.6333 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.454 hours/ns, 50.934 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.125 | 19.125 | 19.125 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.52 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36607 | 0.36607 | 0.36607 | 0.0 | 1.86 Other | | 0.04022 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13108.95 -13108.95 -13280.402 -13280.402 331.68655 331.68655 66585.633 66585.633 -188.38672 -188.38672 2000 -13118.653 -13118.653 -13279.928 -13279.928 311.99657 311.99657 66598.839 66598.839 -664.95303 -664.95303 Loop time of 20.8338 on 1 procs for 1000 steps with 4000 atoms Performance: 4.147 ns/day, 5.787 hours/ns, 47.999 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.358 | 20.358 | 20.358 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0603 | 0.0603 | 0.0603 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3751 | 0.3751 | 0.3751 | 0.0 | 1.80 Other | | 0.04043 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425348 ave 425348 max 425348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425348 Ave neighs/atom = 106.337 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13118.653 -13118.653 -13279.928 -13279.928 311.99657 311.99657 66598.839 66598.839 -664.95303 -664.95303 3000 -13117.081 -13117.081 -13279.701 -13279.701 314.59974 314.59974 66544.596 66544.596 -177.94441 -177.94441 Loop time of 19.9375 on 1 procs for 1000 steps with 4000 atoms Performance: 4.334 ns/day, 5.538 hours/ns, 50.157 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.411 | 19.411 | 19.411 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040349 | 0.040349 | 0.040349 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4256 | 0.4256 | 0.4256 | 0.0 | 2.13 Other | | 0.0602 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424946 ave 424946 max 424946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424946 Ave neighs/atom = 106.237 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13117.081 -13117.081 -13279.701 -13279.701 314.59974 314.59974 66544.596 66544.596 -177.94441 -177.94441 4000 -13114.108 -13114.108 -13275.987 -13275.987 313.16769 313.16769 66556.981 66556.981 -3.9336933 -3.9336933 Loop time of 20.0909 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.581 hours/ns, 49.774 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.623 | 19.623 | 19.623 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 0.60 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.32645 | 0.32645 | 0.32645 | 0.0 | 1.62 Other | | 0.02063 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426472 ave 426472 max 426472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426472 Ave neighs/atom = 106.618 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13114.108 -13114.108 -13275.987 -13275.987 313.16769 313.16769 66556.981 66556.981 -3.9336933 -3.9336933 5000 -13119.413 -13119.413 -13280.82 -13280.82 312.25254 312.25254 66545.616 66545.616 -184.06525 -184.06525 Loop time of 23.3862 on 1 procs for 1000 steps with 4000 atoms Performance: 3.694 ns/day, 6.496 hours/ns, 42.760 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.883 | 22.883 | 22.883 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14064 | 0.14064 | 0.14064 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34245 | 0.34245 | 0.34245 | 0.0 | 1.46 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425756 ave 425756 max 425756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425756 Ave neighs/atom = 106.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.293427861459, Press = -77.0163422086082 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13119.413 -13119.413 -13280.82 -13280.82 312.25254 312.25254 66545.616 66545.616 -184.06525 -184.06525 6000 -13113.867 -13113.867 -13275.222 -13275.222 312.15162 312.15162 66611.272 66611.272 -546.21443 -546.21443 Loop time of 22.6095 on 1 procs for 1000 steps with 4000 atoms Performance: 3.821 ns/day, 6.280 hours/ns, 44.229 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.027 | 22.027 | 22.027 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40164 | 0.40164 | 0.40164 | 0.0 | 1.78 Other | | 0.08066 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426308 ave 426308 max 426308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426308 Ave neighs/atom = 106.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.947280560766, Press = -1.25491401824457 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13113.867 -13113.867 -13275.222 -13275.222 312.15162 312.15162 66611.272 66611.272 -546.21443 -546.21443 7000 -13119.821 -13119.821 -13278.52 -13278.52 307.01478 307.01478 66481.234 66481.234 597.9678 597.9678 Loop time of 24.1813 on 1 procs for 1000 steps with 4000 atoms Performance: 3.573 ns/day, 6.717 hours/ns, 41.354 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.669 | 23.669 | 23.669 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061494 | 0.061494 | 0.061494 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4107 | 0.4107 | 0.4107 | 0.0 | 1.70 Other | | 0.04046 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425320 ave 425320 max 425320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425320 Ave neighs/atom = 106.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.080630421754, Press = 10.5495434277578 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13119.821 -13119.821 -13278.52 -13278.52 307.01478 307.01478 66481.234 66481.234 597.9678 597.9678 8000 -13115.169 -13115.169 -13276.875 -13276.875 312.83107 312.83107 66453.373 66453.373 1166.1716 1166.1716 Loop time of 23.5176 on 1 procs for 1000 steps with 4000 atoms Performance: 3.674 ns/day, 6.533 hours/ns, 42.521 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.937 | 22.937 | 22.937 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07992 | 0.07992 | 0.07992 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46021 | 0.46021 | 0.46021 | 0.0 | 1.96 Other | | 0.04034 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427744 ave 427744 max 427744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427744 Ave neighs/atom = 106.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976387640591, Press = -7.62584927258841 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13115.169 -13115.169 -13276.875 -13276.875 312.83107 312.83107 66453.373 66453.373 1166.1716 1166.1716 9000 -13119.893 -13119.893 -13278.629 -13278.629 307.08406 307.08406 66589.754 66589.754 -489.29089 -489.29089 Loop time of 21.9235 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.613 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.404 | 21.404 | 21.404 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099714 | 0.099714 | 0.099714 | 0.0 | 0.45 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.39944 | 0.39944 | 0.39944 | 0.0 | 1.82 Other | | 0.02012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427982 ave 427982 max 427982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427982 Ave neighs/atom = 106.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857829648212, Press = -9.09807859226823 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13119.893 -13119.893 -13278.629 -13278.629 307.08406 307.08406 66589.754 66589.754 -489.29089 -489.29089 10000 -13117.66 -13117.66 -13279.732 -132731 277.76826 277.76826 66384.926 66384.926 447.63711 447.63711 Loop time of 24.1444 on 1 procs for 1000 steps with 4000 atoms Performance: 3.578 ns/day, 6.707 hours/ns, 41.417 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 | 23.597 | 23.597 | 23.597 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1003 | 0.1003 | 0.1003 | 0.0 | 0.42 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.40692 | 0.40692 | 0.40692 | 0.0 | 1.69 Other | | 0.0404 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428992 ave 428992 max 428992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428992 Ave neighs/atom = 107.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000720945974, Press = 4.27012078705501 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13156.649 -13156.649 -13300.231 -13300.231 277.76826 277.76826 66384.926 66384.926 447.63711 447.63711 11000 -13161.175 -13161.175 -13300.493 -13300.493 269.51945 269.51945 66386.863 66386.863 249.68417 249.68417 Loop time of 25.3989 on 1 procs for 1000 steps with 4000 atoms Performance: 3.402 ns/day, 7.055 hours/ns, 39.372 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.923 | 24.923 | 24.923 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10007 | 0.10007 | 0.10007 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31559 | 0.31559 | 0.31559 | 0.0 | 1.24 Other | | 0.05991 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428614 ave 428614 max 428614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428614 Ave neighs/atom = 107.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035110831995, Press = 4.10941191637716 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13161.175 -13161.175 -13300.493 -13300.493 269.51945 269.51945 66386.863 66386.863 249.68417 249.68417 12000 -13155.226 -13155.226 -13296.131 -13296.131 272.59136 272.59136 66435.756 66435.756 -85.585846 -85.585846 Loop time of 26.0801 on 1 procs for 1000 steps with 4000 atoms Performance: 3.313 ns/day, 7.244 hours/ns, 38.343 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.592 | 25.592 | 25.592 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08164 | 0.08164 | 0.08164 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34643 | 0.34643 | 0.34643 | | 0.0 | 1.52 Other | | 0.02005 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425934 ave 425934 max 425934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425934 Ave neighs/atom = 106.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926862994381, Press = -1.31182007237486 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13116.972 -13116.972 -13278.781 -13278.781 313.02978 313.02978 66508.324 66508.324 535.07788 535.07788 13000 -13120.26 -13120.26 -13278.51 -13278.51 306.14442 306.14442 66564.732 66564.732 -126.96673 -126.96673 Loop time of 25.1917 on 1 procs for 1000 steps with 4000 atoms Performance: 3.430 ns/day, 6.998 hours/ns, 39.696 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.639 | 24.639 | 24.639 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078819 | 0.078819 | 0.078819 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43329 | 0.43329 | 0.43329 | 0.0 | 1.72 Other | | 0.04042 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426942 ave 426942 max 426942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426942 Ave neighs/atom = 106.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.012074106564, Press = -1.55026756377259 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13120.26 -13120.26 -13278.51 -13278.51 306.14442 306.14442 66564.732 66564.732 -126.96673 -126.96673 14000 -13117.373 -13117.373 -13276.821 -13276.821 308.46284 308.46284 66556.289 66556.289 -98.718865 -98.718865 Loop time of 23.5753 on 1 procs for 1000 steps with 4000 atoms Performance: 3.665 ns/day, 6.549 hours/ns, 42.417 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.2 | 23.2 | 23.2 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069583 | 0.069583 | 0.069583 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24562 | 0.24562 | 0.24562 | 0.0 | 1.04 Other | | 0.06009 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425842 ave 425842 max 425842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425842 Ave neighs/atom = 106.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.135516499585, Press = 3.09911405270563 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13117.373 -13117.373 -13276.821 -13276.821 308.46284 308.46284 66556.289 66556.289 -98.718865 -98.718865 15000 -13114.573 -13114.573 -13279.003 -13279.003 318.10076 318.10076 66404.715 66404.715 1601.7622 1601.7622 Loop time of 23.9377 on 1 procs for 1000 steps with 4000 atoms Performance: 3.609 ns/day, 6.649 hours/ns, 41.775 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.173 | 23.173 | 23.173 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0998 | 0.0998 | 0.0998 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.60468 | 0.60468 | 0.60468 | 0.0 | 2.53 Other | | 0.05991 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426098 ave 426098 max 426098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426098 Ave neighs/atom = 106.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.238454126265, Press = 1.99574471784427 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13114.573 -13114.573 -13279.003 -13279.003 318.10076 318.10076 66404.715 66404.715 1601.7622 1601.7622 16000 -13119.636 -13119.636 -13282.725 -13282.725 315.50747 315.50747 66495.287 66495.287 382.84191 382.84191 Loop time of 23.3757 on 1 procs for 1000 steps with 4000 atoms Performance: 3.696 ns/day, 6.493 hours/ns, 42.779 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.634 | 22.634 | 22.634 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080276 | 0.080276 | 0.080276 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.60742 | 0.60742 | 0.60742 | 0.0 | 2.60 Other | | 0.05415 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429270 ave 429270 max 429270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429270 Ave neighs/atom = 107.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.251668940261, Press = -3.39757460322549 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13119.636 -13119.636 -13282.725 -13282.725 315.50747 315.50747 66495.287 66495.287 382.84191 382.84191 17000 -13116.13 -13116.13 -13276.023 -13276.023 309.32322 309.32322 66570.186 66570.186 -102.9633 -102.9633 Loop time of 23.3282 on 1 procs for 1000 steps with 4000 atoms Performance: 3.704 ns/day, 6.480 hours/ns, 42.866 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.945 | 22.945 | 22.945 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059107 | 0.059107 | 0.059107 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28485 | 0.28485 | 0.28485 | 0.0 | 1.22 Other | | 0.03971 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426962 ave 426962 max 426962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426962 Ave neighs/atom = 106.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.230452185963, Press = -1.2740879900492 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13116.13 -13116.13 -13276.023 -13276.023 309.32322 309.32322 66570.186 66570.186 -102.9633 -102.9633 18000 -13122.151 -13122.151 -13277.319 -13277.319 300.18349 300.18349 66530.018 66530.018 291.51818 291.51818 Loop time of 23.9079 on 1 procs for 1000 steps with 4000 atoms Performance: 3.614 ns/day, 6.641 hours/ns, 41.827 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.263 | 23.263 | 23.263 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15954 | 0.15954 | 0.15954 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40511 | 0.40511 | 0.40511 | 0.0 | 1.69 Other | | 0.07996 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426116 ave 426116 max 426116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426116 Ave neighs/atom = 106.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.216419986979, Press = -0.370391929356694 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13122.151 -13122.151 -13277.319 -13277.319 300.18349 300.18349 66530.018 66530.018 291.51818 291.51818 19000 -13116.353 -13116.353 -13279.305 -13279.305 315.24271 315.24271 66550.98 66550.98 -105.78476 -105.78476 Loop time of 22.7164 on 1 procs for 1000 steps with 4000 atoms Performance: 3.803 ns/day, 6.310 hours/ns, 44.021 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 | 22.171 | 22.171 | 22.171 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07958 | 0.07958 | 0.07958 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40585 | 0.40585 | 0.40585 | 0.0 | 1.79 Other | | 0.05985 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426514 ave 426514 max 426514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426514 Ave neighs/atom = 106.629 Neighbor list builds = 0 Dangerous = 0 flag: Temp = 253.161738891561, Press = 2.92967777161751 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13177.709 -13177.709 -13307.489 -13307.489 251.06857 251.06857 66359.52 66359.52 -87.155213 -87.155213 20000 -13180.128 -13180.128 -13309.404 -13309.404 250.09331 250.09331 66368.858 66368.858 -290.82453 -290.82453 Loop time of 23.984 on 1 procs for 1000 steps with 4000 atoms Performance: 3.602 ns/day, 6.662 hours/ns, 41.694 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 | 23.444 | 23.444 | 23.444 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40565 | 0.40565 | 0.40565 | 0.0 | 1.69 Other | | 0.01983 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429166 ave 429166 max 429166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429166 Ave neighs/atom = 107.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.056690159823, Press = 1.83523309218969 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13180.128 -13180.128 -13309.404 -13309.404 250.09331 250.09331 66368.858 66368.858 -290.82453 -290.82453 21000 -13180.069 -13180.069 -13308.312 -13308.312 248.09464 248.09464 66338.036 66338.036 196.45958 196.45958 Loop time of 23.6011 on 1 procs for 1000 steps with 4000 atoms Performance: 3.661 ns/day, 6.556 hours/ns, 42.371 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.068 | 23.068 | 23.068 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16977 | 0.16977 | 0.16977 | 0.0 | 0.72 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32398 | 0.32398 | 0.32398 | 0.0 | 1.37 Other | | 0.03965 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429286 ave 429286 max 429286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429286 Ave neighs/atom = 107.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.017929184765, Press = 1.10104653576094 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13180.069 -13180.069 -13308.312 -13308.312 248.09464 248.09464 66338.036 66338.036 196.45958 196.45958 22000 -13175.389 -13175.389 -13306.056 -13306.056 252.78436 252.78436 66331.038 66331.038 369.96235 369.96235 Loop time of 20.2525 on 1 procs for 1000 steps with 4000 atoms Performance: 4.266 ns/day, 5.626 hours/ns, 49.377 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.907 | 19.907 | 19.907 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060363 | 0.060363 | 0.060363 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22494 | 0.22494 | 0.22494 | 0.0 | 1.11 Other | | 0.05975 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429744 ave 429744 max 429744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429744 Ave neighs/atom = 107.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.951557859595, Press = 1.494006204381 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13175.389 -13175.389 -13306.056 -13306.056 252.78436 252.78436 66331.038 66331.038 369.96235 369.96235 23000 -13182.268 -13182.268 -13311.724 -13311.724 250.44025 250.44025 66328.241 66328.241 52.294294 52.294294 Loop time of 19.8382 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.408 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.325 | 19.325 | 19.325 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38414 | 0.38414 | 0.38414 | 0.0 | 1.94 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429778 ave 429778 max 429778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429778 Ave neighs/atom = 107.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.955756044334, Press = 2.66646582892051 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13182.268 -13182.268 -13311.724 -13311.724 250.44025 250.44025 66328.241 66328.241 52.294294 52.294294 24000 -13177.326 -13177.326 -13307.754 -13307.754 252.32112 252.32112 66456.955 66456.955 -1298.7006 -1298.7006 Loop time of 20.7574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.162 ns/day, 5.766 hours/ns, 48.176 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 | 20.375 | 20.375 | 20.375 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059632 | 0.059632 | 0.059632 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2834 | 0.2834 | 0.2834 | 0.0 | 1.37 Other | | 0.03949 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histx 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424820 ave 424820 max 424820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424820 Ave neighs/atom = 106.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.774419045879, Press = 0.708351968203924 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13117.276 -13117.276 -13276.823 -13276.823 308.65549 308.65549 66463.524 66463.524 1015.4506 1015.4506 25000 -13115.821 -13115.821 -13279.564 -13279.564 316.77249 316.77249 66502.384 66502.384 427.40377 427.40377 Loop time of 20.7384 on 1 procs for 1000 steps with 4000 atoms Performance: 4.166 ns/day, 5.761 hours/ns, 48.220 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 | 20.375 | 20.375 | 20.375 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039014 | 0.039014 | 0.039014 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3044 | 0.3044 | 0.3044 | 0.0 | 1.47 Other | | 0.01965 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427652 ave 427652 max 427652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427652 Ave neighs/atom = 106.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.800408663362, Press = -0.780982681699352 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13115.821 -13115.821 -13279.564 -13279.564 316.77249 316.77249 66502.384 66502.384 427.40377 427.40377 26000 -13114.926 -13114.926 -13277.882 -13277.882 315.2482 315.2482 66527.239 66527.239 341.2986 341.2986 Loop time of 19.1012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.353 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.572 | 18.572 | 18.572 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10924 | 0.10924 | 0.10924 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38281 | 0.38281 | 0.38281 | 0.0 | 2.00 Other | | 0.03724 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427176 ave 427176 max 427176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427176 Ave neighs/atom = 106.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.799686236032, Press = -0.0652623780680661 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13114.926 -13114.926 -13277.882 -13277.882 315.2482 315.2482 66527.239 66527.239 341.2986 341.2986 27000 -13117.981 -13117.981 -13281.212 -13281.212 315.78282 315.78282 66542.416 66542.416 -172.60159 -172.60159 Loop time of 19.4173 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.394 hours/ns, 51.500 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 | 19.005 | 19.005 | 19.005 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099274 | 0.099274 | 0.099274 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25117 | 0.25117 | 0.25117 | 0.0 | 1.29 Other | | 0.06145 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426654 ave 426654 max 426654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426654 Ave neighs/atom = 106.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815587901429, Press = -0.761418711113633 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13117.981 -13117.981 -13281.212 -13281.212 315.78282 315.78282 66542.416 66542.416 -172.60159 -172.60159 28000 -13107.95 -13107.95 -13273.97 -13273.97 321.17614 321.17614 66567.88 66567.88 4.1313236 4.1313236 Loop time of 19.5666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.107 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.144 | 19.144 | 19.144 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069225 | 0.069225 | 0.069225 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29603 | 0.29603 | 0.29603 | 0.0 | 1.51 Other | | 0.05761 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426248 ave 426248 max 426248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426248 Ave neighs/atom = 106.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868767134248, Press = -0.00948042518203081 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13107.95 -13107.95 -13273.97 -13273.97 321.17614 321.17614 66567.88 66567.88 4.1313236 4.1313236 29000 -13120.287 -13120.287 -13280.84 -13280.84 310.60046 310.60046 66522.752 66522.752 21.130188 21.130188 Loop time of 23.3958 on 1 procs for 1000 steps with 4000 atoms Performance: 3.693 ns/day, 6.499 hours/ns, 42.743 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 | 22.872 | 22.872 | 22.872 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058666 | 0.058666 | 0.058666 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42517 | 0.42517 | 0.42517 | 0.0 | 1.82 Other | | 0.03972 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425510 ave 425510 max 425510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425510 Ave neighs/atom = 106.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944849748663, Press = -0.245574597522531 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13120.287 -13120.287 -13280.84 -13280.84 310.60046 310.60046 66522.752 66522.752 21.130188 21.130188 30000 -13116.269 -13116.269 -13276.746 -13276.746 310.45253 310.45253 66524.612 66524.612 385.77234 385.77234 Loop time of 22.9486 on 1 procs for 1000 steps with 4000 atoms Performance: 3.765 ns/day, 6.375 hours/ns, 43.576 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.429 | 22.429 | 22.429 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058706 | 0.058706 | 0.058706 | 0.0 | 0.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.4213 | 0.4213 | 0.4213 | 0.0 | 1.84 Other | | 0.0395 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426444 ave 426444 max 426444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426444 Ave neighs/atom = 106.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935381833686, Press = -0.252869844945576 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13116.269 -13116.269 -13276.746 -13276.746 310.45253 310.45253 66524.612 66524.612 385.77234 385.77234 31000 -13120.774 -13120.774 -13279.755 -13279.755 307.55964 307.55964 66498.336 66498.336 289.62034 289.62034 Loop time of 23.1428 on 1 procs for 1000 steps with 4000 atoms Performance: 3.733 ns/day, 6.429 hours/ns, 43.210 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.774 | 22.774 | 22.774 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078261 | 0.078261 | 0.078261 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25126 | 0.25126 | 0.25126 | 0.0 | 1.09 Other | | 0.03952 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426930 ave 426930 max 426930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426930 Ave neighs/atom = 106.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901255946175, Press = -1.05174772757202 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13120.774 -13120.774 -13279.755 -13279.755 307.55964 307.55964 66498.336 66498.336 289.62034 289.62034 32000 -13114.812 -13114.812 -13276.558 -13276.558 312.90934 312.90934 66575.37 66575.37 -320.22604 -320.22604 Loop time of 23.3354 on 1 procs for 1000 steps with 4000 atoms Performance: 3.703 ns/day, 6.482 hours/ns, 42.853 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.916 | 22.916 | 22.916 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079067 | 0.079067 | 0.079067 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32119 | 0.32119 | 0.32119 | 0.0 | 1.38 Other | | 0.01949 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427468 ave 427468 max 427468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427468 Ave neighs/atom = 106.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837305732383, Press = -1.22287693744402 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13114.812 -13114.812 -13276.558 -13276.558 312.90934 312.90934 66575.37 66575.37 -320.22604 -320.22604 33000 -13117.671 -13117.671 -13279.708 -13279.708 313.47113 313.47113 66595.459 66595.459 -785.06495 -785.06495 Loop time of 23.1351 on 1 procs for 1000 steps with 4000 atoms Performance: 3.735 ns/day, 6.426 hours/ns, 43.224 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.695 | 22.695 | 22.695 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058659 | 0.058659 | 0.058659 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36149 | 0.36149 | 0.36149 | 0.0 | 1.56 Other | | 0.01954 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425552 ave 425552 max 425552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425552 Ave neighs/atom = 106.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835226487057, Press = 0.208976820794052 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13117.671 -13117.671 -13279.708 -13279.708 313.47113 313.47113 66595.459 66595.459 -785.06495 -785.06495 34000 -13115.518 -13115.518 -13279.687 -13279.687 317.5959 317.5959 66473.638 66473.638 954.8482 954.8482 Loop time of 21.4696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.024 ns/day, 5.964 hours/ns, 46.577 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 | 20.877 | 20.877 | 20.877 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078114 | 0.078114 | 0.078114 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42478 | 0.42478 | 0.42478 | 0.0 | 1.98 Other | | 0.0895 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425270 ave 425270 max 425270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425270 Ave neighs/atom = 106.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805580926221, Press = 0.519872406936154 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13115.518 -13115.518 -13279.687 -13279.687 317.5959 317.5959 66473.638 66473.638 954.8482 954.8482 35000 -13119.436 -13119.436 -13279.09 -13279.09 308.86213 308.86213 66417.962 66417.962 1500.6107 1500.6107 Loop time of 20.3907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.237 ns/day, 5.664 hours/ns, 49.042 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.992 | 19.992 | 19.992 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066245 | 0.066245 | 0.066245 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31312 | 0.31312 | 0.31312 | 0.0 | 1.54 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427502 ave 427502 max 427502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427502 Ave neighs/atom = 106.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805108144568, Press = -0.872237490739382 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13119.436 -13119.436 -13279.09 -13279.09 308.86213 308.86213 66417.962 66417.962 1500.6107 1500.6107 36000 -13113.369 -13113.369 -13276.691 -13276.691 315.9574 315.9574 66585.096 66585.096 -333.74004 -333.74004 Loop time of 23.6207 on 1 procs for 1000 steps with 4000 atoms Performance: 3.658 ns/day, 6.561 hours/ns, 42.336 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.062 | 23.062 | 23.062 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078527 | 0.078527 | 0.078527 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44128 | 0.44128 | 0.44128 | 0.0 | 1.87 Other | | 0.03941 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428770 ave 428770 max 428770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428770 Ave neighs/atom = 107.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.80815252272, Press = -1.14802483462583 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13113.369 -13113.369 -13276.691 -13276.691 315.9574 315.9574 66585.096 66585.096 -333.74004 -333.74004 37000 -13116.069 -13116.069 -13276.059 -13276.059 309.51107 309.51107 66572.436 66572.436 -352.34048 -352.34048 Loop time of 23.9796 on 1 procs for 1000 steps with 4000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.702 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 | 23.582 | 23.582 | 23.582 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067935 | 0.067935 | 0.067935 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29084 | 0.29084 | 0.29084 | 0.0 | 1.21 Other | | 0.03908 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425302 ave 425302 max 425302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425302 Ave neighs/atom = 106.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.809651211629, Press = -0.275916703717813 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13116.069 -13116.069 -13276.059 -13276.059 309.51107 309.51107 66572.436 66572.436 -352.34048 -352.34048 38000 -13115.334 -13115.334 -13278.12 -13278.12 314.92019 314.92019 66571.544 66571.544 -149.3013 -149.3013 Loop time of 23.3915 on 1 procs for 1000 steps with 4000 atoms Performance: 3.694 ns/day, 6.498 hours/ns, 42.751 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.83 | 22.83 | 22.83 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057919 | 0.057919 | 0.057919 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46396 | 0.46396 | 0.46396 | 0.0 | 1.98 Other | | 0.03961 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425774 ave 425774 max 425774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425774 Ave neighs/atom = 106.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.784102324071, Press = -0.349934096074077 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13115.334 -13115.334 -13278.12 -13278.12 314.92019 314.92019 66571.544 66571.544 -149.3013 -149.3013 39000 -13112.334 -13112.334 -13277.29 -13277.29 319.11698 319.11698 66563.36 66563.36 -1.7739128 -1.7739128 Loop time of 22.6605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.813 ns/day, 6.295 hours/ns, 44.130 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 | 22.003 | 22.003 | 22.003 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057507 | 0.057507 | 0.057507 | 0.0 | 0.25 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.54005 | 0.54005 | 0.54005 | 0.0 | 2.38 Other | | 0.05957 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425754 ave 425754 max 425754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425754 Ave neighs/atom = 106.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.756226006828, Press = -0.127109114220312 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13112.334 -13112.334 -13277.29 -13277.29 319.11698 319.11698 66563.36 66563.36 -1.7739128 -1.7739128 40000 -13114.406 -13114.406 -13277.03 -13277.03 314.60667 314.60667 66495.668 66495.668 771.6163 771.6163 Loop time of 22.9491 on 1 procs for 1000 steps with 4000 atoms Performance: 3.765 ns/day, 6.375 hours/ns, 43.575 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 | 22.443 | 22.443 | 22.443 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33876 | 0.33876 | 0.33876 | 0.0 | 1.48 Other | | 0.03956 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426050 ave 426050 max 426050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426050 Ave neighs/atom = 106.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776201376518, Press = -0.396023821433286 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13114.406 -13114.406 -13277.03 -13277.03 314.60667 314.60667 66495.668 66495.668 771.6163 771.6163 41000 -13115.55 -13115.55 -13278.54 -13278.54 315.31579 315.31579 66540.127 66540.127 56.532298 56.532298 Loop time of 22.7321 on 1 procs for 1000 steps with 4000 atoms Performance: 3.801 ns/day, 6.314 hours/ns, 43.991 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.216 | 22.216 | 22.216 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078026 | 0.078026 | 0.078026 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35921 | 0.35921 | 0.35921 | 0.0 | 1.58 Other | | 0.0793 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427570 ave 427570 max 427570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427570 Ave neighs/atom = 106.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.7840769109, Press = -1.28689560011624 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13115.55 -13115.55 -13278.54 -13278.54 315.31579 315.31579 66540.127 66540.127 56.532298 56.532298 42000 -13114.217 -13114.217 -13275.783 -13275.783 312.56035 312.56035 66633.145 66633.145 -865.61312 -865.61312 Loop time of 23.1203 on 1 procs for 1000 steps with 4000 atoms Performance: 3.737 ns/day, 6.422 hours/ns, 43.252 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.433 | 22.433 | 22.433 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12772 | 0.12772 | 0.12772 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50032 | 0.50032 | 0.50032 | 0.0 | 2.16 Other | | 0.05942 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426154 ave 426154 max 426154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426154 Ave neighs/atom = 106.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856291833747, Press = -0.533534095457281 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13114.217 -13114.217 -13275.783 -13275.783 312.56035 312.56035 66633.145 66633.145 -865.61312 -865.61312 43000 -13118.495 -13118.495 -13279.12 -13279.12 310.74036 310.74036 66563.552 66563.552 -327.61158 -327.61158 Loop time of 23.9459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.608 ns/day, 6.652 hours/ns, 41.761 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.429 | 23.429 | 23.429 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0975 | 0.0975 | 0.0975 | 0.0 | 0.41 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.37874 | 0.37874 | 0.37874 | 0.0 | 1.58 Other | | 0.04077 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424730 ave 424730 max 424730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424730 Ave neighs/atom = 106.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895037880082, Press = 0.661140047345964 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13118.495 -13118.495 -13279.12 -13279.12 310.74036 310.74036 66563.552 66563.552 -327.61158 -327.61158 44000 -13118.982 -13118.982 -13281.116 -13281.116 313.65835 313.65835 66393.695 66393.695 1595.9359 1595.9359 Loop time of 27.1918 on 1 procs for 1000 steps with 4000 atoms Performance: 3.177 ns/day, 7.553 hours/ns, 36.776 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.595 | 26.595 | 26.595 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057719 | 0.057719 | 0.057719 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45929 | 0.45929 | 0.45929 | 0.0 | 1.69 Other | | 0.07945 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426054 ave 426054 max 426054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426054 Ave neighs/atom = 106.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9261145185, Press = 0.707955441656092 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13118.982 -13118.982 -13281.116 -13281.116 313.65835 313.65835 66393.695 66393.695 1595.9359 1595.9359 45000 -13114.947 -13114.947 -13277.785 -13277.785 315.02158 315.02158 66486.434 66486.434 867.25856 867.25856 Loop time of 24.2361 on 1 procs for 1000 steps with 4000 atoms Performance: 3.565 ns/day, 6.732 hours/ns, 41.261 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.831 | 23.831 | 23.831 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057216 | 0.057216 | 0.057216 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32879 | 0.32879 | 0.32879 | 0.0 | 1.36 Other | | 0.01905 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429160 ave 429160 max 429160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429160 Ave neighs/atom = 107.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887040622676, Press = -1.19528963911854 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13114.947 -13114.947 -13277.785 -13277.785 315.02158 315.02158 66486.434 66486.434 867.25856 867.25856 46000 -13123.802 -13123.802 -13283.911 -13283.911 309.74098 309.74098 66567.082 66567.082 -583.74816 -583.74816 Loop time of 24.7151 on 1 procs for 1000 steps with 4000 atoms Performance: 3.496 ns/day, 6.865 hours/ns, 40.461 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.091 | 24.091 | 24.091 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036918 | 0.036918 | 0.036918 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.51724 | 0.51724 | 0.51724 | 0.0 | 2.09 Other | | 0.06974 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427544 ave 427544 max 427544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427544 Ave neighs/atom = 106.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857183015481, Press = -0.666638787340872 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13123.802 -13123.802 -13283.911 -13283.911 309.74098 309.74098 66567.082 66567.082 -583.74816 -583.74816 47000 -13113.473 -13113.473 -13277.991 -13277.991 318.26954 318.26954 66623.218 66623.218 -948.70136 -948.70136 Loop time of 24.2911 on 1 procs for 1000 steps with 4000 atoms Performance: 3.557 ns/day, 6.748 hours/ns, 41.167 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.768 | 23.768 | 23.768 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057205 | 0.057205 | 0.057205 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42731 | 0.42731 | 0.42731 | 0.0 | 1.76 Other | | 0.03885 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425546 ave 425546 max 425546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425546 Ave neighs/atom = 106.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.836080753529, Press = 0.29639844965668 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13113.473 -13113.473 -13277.991 -13277.991 318.26954 318.26954 66623.218 66623.218 -948.70136 -948.70136 48000 -13116.966 -13116.966 -13280.258 -13280.258 315.89812 315.89812 66497.243 66497.243 484.74382 484.74382 Loop time of 24.9715 on 1 procs for 1000 steps with 4000 atoms Performance: 3.460 ns/day, 6.937 hours/ns, 40.046 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.386 | 24.386 | 24.386 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097428 | 0.097428 | 0.097428 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4484 | 0.4484 | 0.4484 | 0.0 | 1.80 Other | | 0.03922 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425030 ave 425030 max 425030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425030 Ave neighs/atom = 106.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840956169325, Press = 0.494287030959494 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13116.966 -13116.966 -13280.258 -13280.258 315.89812 315.89812 66497.243 66497.243 484.74382 484.74382 49000 -13119.178 -13119.178 -13281.717 -13281.717 314.44392 314.44392 66488.233 66488.233 496.19368 496.19368 Loop time of 24.1046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.584 ns/day, 6.696 hours/ns, 41.486 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.691 | 23.691 | 23.691 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077347 | 0.077347 | 0.077347 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29753 | 0.29753 | 0.29753 | 0.0 | 1.23 Other | | 0.03891 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427450 ave 427450 max 427450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427450 Ave neighs/atom = 106.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840139458236, Press = -0.411363240170374 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13119.178 -13119.178 -13281.717 -13281.717 314.44392 314.44392 66488.233 66488.233 496.19368 496.19368 50000 -13109.906 -13109.906 -13273.178 -13273.178 315.86062 315.86062 66567.45 66567.45 138.27309 138.27309 Loop time of 23.269 on 1 procs for 1000 steps with 4000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.976 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.76 | 22.76 | 22.76 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057308 | 0.057308 | 0.057308 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43296 | 0.43296 | 0.43296 | 0.0 | 1.86 Other | | 0.01914 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427442 ave 427442 max 427442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427442 Ave neighs/atom = 106.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870357187613, Press = -0.399834642440531 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13109.906 -13109.906 -13273.178 -13273.178 315.86062 315.86062 66567.45 66567.45 138.27309 138.27309 51000 -13116.857 -13116.857 -13278.716 -13278.716 313.12807 313.12807 66530.657 66530.657 125.38088 125.38088 Loop time of 26.136 on 1 procs for 1000 steps with 4000 atoms Performance: 3.306 ns/day, 7.260 hours/ns, 38.261 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.524 | 25.524 | 25.524 | 0.0 | 97.66 Neigh | 0.0556 | 0.0556 | 0.0556 | 0.0 | 0.21 Comm | 0.078197 | 0.078197 | 0.078197 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.4388 | 0.4388 | 0.4388 | 0.0 | 1.68 Other | | 0.03897 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426198 ave 426198 max 426198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426198 Ave neighs/atom = 106.549 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.903651149303, Press = -0.150179691851565 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13116.857 -13116.857 -13278.716 -13278.716 313.12807 313.12807 66530.657 66530.657 125.38088 125.38088 52000 -13119.545 -13119.545 -13279.187 -13279.187 308.83764 308.83764 66560.051 66560.051 -194.50676 -194.50676 Loop time of 23.3051 on 1 procs for 1000 steps with 4000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.909 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 | 22.83 | 22.83 | 22.83 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097566 | 0.097566 | 0.097566 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33842 | 0.33842 | 0.33842 | 0.0 | 1.45 Other | | 0.0392 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426396 ave 426396 max 426396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426396 Ave neighs/atom = 106.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.941690087333, Press = -0.500428160861232 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13119.545 -13119.545 -13279.187 -13279.187 308.83764 308.83764 66560.051 66560.051 -194.50676 -194.50676 53000 -13114.027 -13114.027 -13278.025 -13278.025 317.26614 317.26614 66664.04 66664.04 -1400.3849 -1400.3849 Loop time of 22.562 on 1 procs for 1000 steps with 4000 atoms Performance: 3.829 ns/day, 6.267 hours/ns, 44.322 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.167 | 22.167 | 22.167 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057469 | 0.057469 | 0.057469 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31808 | 0.31808 | 0.31808 | 0.0 | 1.41 Other | | 0.01917 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426104 ave 426104 max 426104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426104 Ave neighs/atom = 106.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945308081652, Press = -0.536875507417169 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13114.027 -13114.027 -13278.025 -13278.025 317.26614 317.26614 66664.04 66664.04 -1400.3849 -1400.3849 54000 -13121.235 -13121.235 -13281.312 -13281.312 309.68056 309.68056 66579.309 66579.309 -656.56866 -656.56866 Loop time of 22.8103 on 1 procs for 1000 steps with 4000 atoms Performance: 3.788 ns/day, 6.336 hours/ns, 43.840 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.307 | 22.307 | 22.307 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082275 | 0.082275 | 0.082275 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40165 | 0.40165 | 0.40165 | 0.0 | 1.76 Other | | 0.019 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424006 ave 424006 max 424006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424006 Ave neighs/atom = 106.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940076023098, Press = 0.454058760880906 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13121.235 -13121.235 -13281.312 -13281.312 309.68056 309.68056 66579.309 66579.309 -656.56866 -656.56866 55000 -13113.535 -13113.535 -13278.285 -13278.285 318.71938 318.71938 66468.749 66468.749 1010.2862 1010.2862 Loop time of 28.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 3.013 ns/day, 7.965 hours/ns, 34.875 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.163 | 28.163 | 28.163 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36242 | 0.36242 | 0.36242 | 0.0 | 1.26 Other | | 0.03953 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425518 ave 425518 max 425518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425518 Ave neighs/atom = 106.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917842689743, Press = 0.0705316835467559 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13113.535 -13113.535 -13278.285 -13278.285 318.71938 318.71938 66468.749 66468.749 1010.2862 1010.2862 56000 -13119.706 -13119.706 -13277.922 -13277.922 306.07909 306.07909 66490.89 66490.89 629.58676 629.58676 Loop time of 29.9236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.887 ns/day, 8.312 hours/ns, 33.418 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.23 | 29.23 | 29.23 | 0.0 | 97.68 Neigh | 0.055676 | 0.055676 | 0.055676 | 0.0 | 0.19 Comm | 0.11865 | 0.11865 | 0.11865 | 0.0 | 0.40 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.41969 | 0.41969 | 0.41969 | 0.0 | 1.40 Other | | 0.09933 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424498 ave 424498 max 424498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424498 Ave neighs/atom = 106.124 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.885005458998, Press = -0.741958265857955 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13119.706 -13119.706 -13277.922 -13277.922 306.07909 306.07909 66490.89 66490.89 629.58676 629.58676 57000 -13116.166 -13116.166 -13279.856 -13279.856 316.66941 316.66941 66555.056 66555.056 -235.07477 -235.07477 Loop time of 28.2961 on 1 procs for 1000 steps with 4000 atoms Performance: 3.053 ns/day, 7.860 hours/ns, 35.341 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.722 | 27.722 | 27.722 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15735 | 0.15735 | 0.15735 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3576 | 0.3576 | 0.3576 | 0.0 | 1.26 Other | | 0.05921 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427390 ave 427390 max 427390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427390 Ave neighs/atom = 106.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87283574255, Press = -0.232517118501511 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13116.166 -13116.166 -13279.856 -13279.856 316.66941 316.66941 66555.056 66555.056 -235.07477 -235.07477 58000 -13119.744 -13119.744 -13281.558 -13281.558 313.03993 313.03993 66538.428 66538.428 -93.984234 -93.984234 Loop time of 28.3541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.047 ns/day, 7.876 hours/ns, 35.268 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.557 | 27.557 | 27.557 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15797 | 0.15797 | 0.15797 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55965 | 0.5 | 0.09927 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426656 ave 426656 max 426656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426656 Ave neighs/atom = 106.664 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.801222284934, Press = 1.20319077802214 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13092.677 -13092.677 -13268.584 -13268.584 340.30341 340.30341 66572.743 66572.743 586.99109 586.99109 59000 -13099.302 -13099.302 -13269.684 -13269.684 329.61658 329.61658 66516.895 66516.895 884.78229 884.78229 Loop time of 28.4115 on 1 procs for 1000 steps with 4000 atoms Performance: 3.041 ns/day, 7.892 hours/ns, 35.197 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.955 | 27.955 | 27.955 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077534 | 0.077534 | 0.077534 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35959 | 0.35959 | 0.35959 | 0.0 | 1.27 Other | | 0.01894 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426408 ave 426408 max 426408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426408 Ave neighs/atom = 106.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796715084172, Press = -0.594782025099368 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13099.302 -13099.302 -13269.684 -13269.684 329.61658 329.61658 66516.895 66516.895 884.78229 884.78229 60000 -13093.166 -13093.166 -13265.172 -13265.172 332.75817 332.75817 66663.797 66663.797 -540.73992 -540.73992 Loop time of 28.734 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.982 hours/ns, 34.802 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.235 | 28.235 | 28.235 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03775 | 0.03775 | 0.03775 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38154 | 0.38154 | 0.38154 | 0.0 | 1.33 Other | | 0.07932 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427106 ave 427106 max 427106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427106 Ave neighs/atom = 106.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803794837888, Press = 0.667907043220429 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13093.166 -13093.166 -13265.172 -13265.172 332.75817 332.75817 66663.797 66663.797 -540.73992 -540.73992 61000 -13094.429 -13094.429 -13268.79 -13268.79 337.31217 337.31217 66563.912 66563.912 514.8385 514.8385 Loop time of 28.6221 on 1 procs for 1000 steps with 4000 atoms Performance: 3.019 ns/day, 7.951 hours/ns, 34.938 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.945 | 27.945 | 27.945 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4997 | 0.4997 | 0.4997 | 0.0 | 1.75 Other | | 0.0593 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424356 ave 424356 max 424356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424356 Ave neighs/atom = 106.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805945642215, Press = 0.393741982901043 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13094.429 -13094.429 -13268.79 -13268.79 337.31217 337.31217 66563.912 66563.912 514.8385 514.8385 62000 -13096.656 -13096.656 -13268.868 -13268.868 333.1551 333.1551 66665.82 66665.82 -687.02977 -687.02977 Loop time of 28.7305 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.981 hours/ns, 34.806 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.932 | 27.932 | 27.932 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13882 | 0.13882 | 0.13882 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.60066 | 0.60066 | 0.60066 | 0.0 | 2.09 Other | | 0.05948 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425844 ave 425844 max 425844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425844 Ave neighs/atom = 106.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842223061229, Press = 0.194869934258358 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13096.656 -13096.656 -13268.868 -13268.868 333.1551 333.1551 66665.82 66665.82 -687.02977 -687.02977 63000 -13099.788 -13099.788 -13270.42 -13270.42 330.09908 330.09908 66597.933 66597.933 33.219488 33.219488 Loop time of 28.7144 on 1 procs for 1000 steps with 4000 atoms Performance: 3.009 ns/day, 7.976 hours/ns, 34.826 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.056 | 28.056 | 28.056 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44056 | 0.44056 | 0.44056 | 0.0 | 1.53 Other | | 0.05919 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424310 ave 424310 max 424310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424310 Ave neighs/atom = 106.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8154483826, Press = 1.08377901754616 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13099.788 -13099.788 -13270.42 -13270.42 330.09908 330.09908 66597.933 66597.933 33.219488 33.219488 64000 -13095.182 -13095.182 -13267.62 -13267.62 333.59181 333.59181 66475.806 66475.806 1700.1191 1700.1191 Loop time of 28.8207 on 1 procs for 1000 steps with 4000 atoms Performance: 2.998 ns/day, 8.006 hours/ns, 34.697 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.302 | 28.302 | 28.302 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038728 | 0.038728 | 0.038728 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44076 | 0.44076 | 0.44076 | 0.0 | 1.53 Other | | 0.03941 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425660 ave 425660 max 425660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425660 Ave neighs/atom = 106.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804360710444, Press = -0.160538937358166 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13095.182 -13095.182 -13267.62 -13267.62 333.59181 333.59181 66475.806 66475.806 1700.1191 1700.1191 65000 -13095.335 -13095.335 -13268.63 -13268.63 335.25048 335.25048 66700.255 66700.255 -1014.1357 -1014.1357 Loop time of 28.4768 on 1 procs for 1000 steps with 4000 atoms Performance: 3.034 ns/day, 7.910 hours/ns, 35.116 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.817 | 27.817 | 27.817 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1383 | 0.1383 | 0.1383 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46187 | 0.46187 | 0.46187 | 0.0 | 1.62 Other | | 0.05937 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428274 ave 428274 max 428274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428274 Ave neighs/atom = 107.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796610330837, Press = 0.119348113016394 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13095.335 -13095.335 -13268.63 -13268.63 335.25048 335.25048 66700.255 66700.255 -1014.1357 -1014.1357 66000 -13095.983 -13095.983 -13264.982 -13264.982 326.93984 326.93984 66599.943 66599.943 240.77716 240.77716 Loop time of 28.5991 on 1 procs for 1000 steps with 4000 atoms Performance: 3.021 ns/day, 7.944 hours/ns, 34.966 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28 | 28 | 28 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058673 | 0.058673 | 0.058673 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.48068 | 0.48068 | 0.48068 | 0.0 | 1.68 Other | | 0.05933 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423216 ave 423216 max 423216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423216 Ave neighs/atom = 105.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791764238442, Press = 0.79142164507503 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13095.983 -13095.983 -13264.982 -13264.982 326.93984 326.93984 66599.943 66599.943 240.77716 240.77716 67000 -13091.372 -13091.372 -13264.724 -13264.724 335.36104 335.36104 66595.891 66595.891 409.02478 409.02478 Loop time of 27.5176 on 1 procs for 1000 steps with 4000 atoms Performance: 3.140 ns/day, 7.644 hours/ns, 36.340 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.899 | 26.899 | 26.899 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057987 | 0.057987 | 0.057987 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52087 | 0.52087 | 0.52087 | 0.0 | 1.89 Other | | 0.03936 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425626 ave 425626 max 425626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425626 Ave neighs/atom = 106.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810541924394, Press = 0.336145722234015 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13091.372 -13091.372 -13264.724 -13264.724 335.36104 335.36104 66595.891 66595.891 409.02478 409.02478 68000 -13096.478 -13096.478 -13267.152 -13267.152 330.18079 330.18079 66693.511 66693.511 -892.666 -892.666 Loop time of 27.507 on 1 procs for 1000 steps with 4000 atoms Performance: 3.141 ns/day, 7.641 hours/ns, 36.354 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.151 | 27.151 | 27.151 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057702 | 0.057702 | 0.057702 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2788 | 0.2788 | 0.2788 | 0.0 | 1.01 Other | | 0.01909 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425694 ave 425694 max 425694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425694 Ave neighs/atom = 106.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822218078016, Press = 0.162621898693666 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13096.478 -13096.478 -13267.152 -13267.152 330.18079 330.18079 66693.511 66693.511 -892.666 -892.666 69000 -13091.217 -13091.217 -13264.988 -13264.988 336.17263 336.17263 66602.507 66602.507 370.99615 370.99615 Loop time of 26.4403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.268 ns/day, 7.345 hours/ns, 37.821 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.705 | 25.705 | 25.705 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13839 | 0.13839 | 0.13839 | 0.0 | 0.52 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.51826 | 0.51826 | 0.51826 | 0.0 | 1.96 Other | | 0.07891 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424056 ave 424056 max 424056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424056 Ave neighs/atom = 106.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855800138895, Press = 1.14609334353759 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13091.217 -13091.217 -13264.988 -13264.988 336.17263 336.17263 66602.507 66602.507 370.99615 370.99615 70000 -13097.545 -13097.545 -13266.169 -13266.169 326.21406 326.21406 66543.467 66543.467 822.36064 822.36064 Loop time of 26.5125 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.365 hours/ns, 37.718 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.045 | 26.045 | 26.045 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043604 | 0.043604 | 0.043604 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34399 | 0.34399 | 0.34399 | 0.0 | 1.30 Other | | 0.07935 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425476 ave 425476 max 425476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425476 Ave neighs/atom = 106.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835268859833, Press = -0.203381753430128 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13097.545 -13097.545 -13266.169 -13266.169 326.21406 326.21406 66543.467 66543.467 822.36064 822.36064 71000 -13094.183 -13094.183 -13266.753 -13266.753 333.84933 333.84933 66660.016 66660.016 -362.54905 -362.54905 Loop time of 27.5131 on 1 procs for 1000 steps with 4000 atoms Performance: 3.140 ns/day, 7.643 hours/ns, 36.346 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.815 | 26.815 | 26.815 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13857 | 0.13857 | 0.13857 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50033 | 0.50033 | 0.50033 | 0.0 | 1.82 Other | | 0.05915 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427184 ave 427184 max 427184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427184 Ave neighs/atom = 106.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840410172891, Press = 0.457211689336467 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13094.183 -13094.183 -13266.753 -13266.753 333.84933 333.84933 66660.016 66660.016 -362.54905 -362.54905 72000 -13096.169 -13096.169 -13268.011 -13268.011 332.43951 332.43951 66585.993 66585.993 262.24336 262.24336 Loop time of 25.4734 on 1 procs for 1000 steps with 4000 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 39.257 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.903 | 24.903 | 24.903 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40241 | 0.40241 | 0.40241 | 0.0 | 1.58 Other | | 0.04945 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424350 ave 424350 max 424350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424350 Ave neighs/atom = 106.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860402387468, Press = 0.4747913420787 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13096.169 -13096.169 -13268.011 -13268.011 332.43951 332.43951 66585.993 66585.993 262.24336 262.24336 73000 -13097.212 -13097.212 -13269.014 -13269.014 332.36243 332.36243 66619.929 66619.929 -125.03326 -125.03326 Loop time of 24.4544 on 1 procs for 1000 steps with 4000 atoms Performance: 3.533 ns/day, 6.793 hours/ns, 40.892 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.716 | 23.716 | 23.716 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1176 | 0.1176 | 0.1176 | 0.0 | 0.48 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.58018 | 0.58018 | 0.58018 | 0.0 | 2.37 Other | | 0.04029 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425592 ave 425592 max 425592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425592 Ave neighs/atom = 106.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893633359579, Press = 0.189288715828308 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13097.212 -13097.212 -13269.014 -13269.014 332.36243 332.36243 66619.929 66619.929 -125.03326 -125.03326 74000 -13090.833 -13090.833 -13263.885 -13263.885 334.7801 334.7801 66629.693 66629.693 113.84257 113.84257 Loop time of 24.1389 on 1 procs for 1000 steps with 4000 atoms Performance: 3.579 ns/day, 6.705 hours/ns, 41.427 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.627 | 23.627 | 23.627 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077965 | 0.077965 | 0.077965 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39497 | 0.39497 | 0.39497 | 0.0 | 1.64 Other | | 0.03912 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425148 ave 425148 max 425148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425148 Ave neighs/atom = 106.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904804690838, Press = 0.794744775263592 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13090.833 -13090.833 -13263.885 -13263.885 334.7801 334.7801 66629.693 66629.693 113.84257 113.84257 75000 -13093.705 -13093.705 -13266.519 -13266.519 334.32134 334.32134 66530.526 66530.526 1135.0029 1135.0029 Loop time of 23.8412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.624 ns/day, 6.623 hours/ns, 41.944 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.369 | 23.369 | 23.369 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081456 | 0.081456 | 0.081456 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35897 | 0.35897 | 0.35897 | 0.0 | 1.51 Other | | 0.03203 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425170 ave 425170 max 425170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425170 Ave neighs/atom = 106.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910905084561, Press = 0.082176226519574 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13093.705 -13093.705 -13266.519 -13266.519 334.32134 334.32134 66530.526 66530.526 1135.0029 1135.0029 76000 -13102.402 -13102.402 -13272.195 -13272.195 328.47513 328.47513 66680.574 66680.574 -1062.1848 -1062.1848 Loop time of 24.8569 on 1 procs for 1000 steps with 4000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.230 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 | 24.5 | 24.5 | 24.5 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058026 | 0.058026 | 0.058026 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21935 | 0.21935 | 0.21935 | 0.0 | 0.88 Other | | 0.07908 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426882 ave 426882 max 426882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426882 Ave neighs/atom = 106.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900471549771, Press = 0.110603120947014 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13102.402 -13102.402 -13272.195 -13272.195 328.47513 328.47513 66680.574 66680.574 -1062.1848 -1062.1848 77000 -13095.127 -13095.127 -13265.416 -13265.416 329.43636 329.43636 66595.766 66595.766 438.5608 438.5608 Loop time of 25.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 3.378 ns/day, 7.105 hours/ns, 39.097 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 | 25.195 | 25.195 | 25.195 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077932 | 0.077932 | 0.077932 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2649 | 0.2649 | 0.2649 | 0.0 | 1.04 Other | | 0.03926 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423620 ave 423620 max 423620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423620 Ave neighs/atom = 105.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875977262858, Press = 0.885693775317388 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13095.127 -13095.127 -13265.416 -13265.416 329.43636 329.43636 66595.766 66595.766 438.5608 438.5608 78000 -13098.662 -13098.662 -13271.117 -13271.117 333.62578 333.62578 66577.196 66577.196 298.75307 298.75307 Loop time of 26.2617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.290 ns/day, 7.295 hours/ns, 38.078 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 | 25.655 | 25.655 | 25.655 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077905 | 0.077905 | 0.077905 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46908 | 0.46908 | 0.46908 | 0.0 | 1.79 Other | | 0.05918 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425782 ave 425782 max 425782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425782 Ave neighs/atom = 106.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87154634668, Press = 0.218867028507068 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13098.662 -13098.662 -13271.117 -13271.117 333.62578 333.62578 66577.196 66577.196 298.75307 298.75307 79000 -13095.252 -13095.252 -13266.134 -13266.134 330.58349 330.58349 66635.516 66635.516 -264.01744 -264.01744 Loop time of 25.7331 on 1 procs for 1000 steps with 4000 atoms Performance: 3.358 ns/day, 7.148 hours/ns, 38.860 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 | 25.275 | 25.275 | 25.275 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098039 | 0.098039 | 0.098039 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34099 | 0.34099 | 0.34099 | 0.0 | 1.33 Other | | 0.01931 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426470 ave 426470 max 426470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426470 Ave neighs/atom = 106.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892941441098, Press = 0.39433938092823 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13095.252 -13095.252 -13266.134 -13266.134 330.58349 330.58349 66635.516 66635.516 -264.01744 -264.01744 80000 -13101.388 -13101.388 -13270.523 -13270.523 327.20321 327.20321 66562.086 66562.086 473.20584 473.20584 Loop time of 23.7449 on 1 procs for 1000 steps with 4000 atoms Performance: 3.639 ns/day, 6.596 hours/ns, 42.114 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 | 23.268 | 23.268 | 23.268 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077879 | 0.077879 | 0.077879 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37988 | 0.37988 | 0.37988 | 0.0 | 1.60 Other | | 0.01902 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424994 ave 424994 max 424994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424994 Ave neighs/atom = 106.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903641021889, Press = 0.415433857262979 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13101.388 -13101.388 -13270.523 -13270.523 327.20321 327.20321 66562.086 66562.086 473.20584 473.20584 81000 -13095.36 -13095.36 -13265.999 -13265.999 330.11319 330.11319 66637.513 66637.513 -172.66588 -172.66588 Loop time of 24.1871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.572 ns/day, 6.719 hours/ns, 41.344 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.692 | 23.692 | 23.692 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1178 | 0.1178 | 0.1178 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35883 | 0.35883 | 0.35883 | 0.0 | 1.48 Other | | 0.01886 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426014 ave 426014 max 426014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426014 Ave neighs/atom = 106.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887446497387, Press = 0.153033682248528 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13095.36 -13095.36 -13265.999 -13265.999 330.11319 330.11319 66637.513 66637.513 -172.66588 -172.66588 82000 -13102.434 -13102.434 -13272.467 -13272.467 328.93883 328.93883 66623.28 66623.28 -347.60869 -347.60869 Loop time of 22.2708 on 1 procs for 1000 steps with 4000 atoms Performance: 3.880 ns/day, 6.186 hours/ns, 44.902 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.76 | 21.76 | 21.76 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059179 | 0.059179 | 0.059179 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43226 | 0.43226 | 0.43226 | 0.0 | 1.94 Other | | 0.01911 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425040 ave 425040 max 425040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425040 Ave neighs/atom = 106.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864950735491, Press = 0.799532272038785 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13102.434 -13102.434 -13272.467 -13272.467 328.93883 328.93883 66623.28 66623.28 -347.60869 -347.60869 83000 -13094.346 -13094.346 -13267.168 -13267.168 334.33532 334.33532 66525.931 66525.931 1053.417 1053.417 Loop time of 21.4903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.020 ns/day, 5.970 hours/ns, 46.533 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.901 | 20.901 | 20.901 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098052 | 0.098052 | 0.098052 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43231 | 0.43231 | 0.43231 | 0.0 | 2.01 Other | | 0.05938 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424994 ave 424994 max 424994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424994 Ave neighs/atom = 106.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856259706127, Press = 0.0110917503929269 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13094.346 -13094.346 -13267.168 -13267.168 334.33532 334.33532 66525.931 66525.931 1053.417 1053.417 84000 -13090.928 -13090.928 -13263.279 -13263.279 333.4243 333.4243 66730.56 66730.56 -940.71809 -940.71809 Loop time of 21.1558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.084 ns/day, 5.877 hours/ns, 47.268 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.651 | 20.651 | 20.651 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33843 | 0.33843 | 0.33843 | 0.0 | 1.60 Other | | 0.03899 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426994 ave 426994 max 426994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426994 Ave neighs/atom = 106.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856622156626, Press = 0.131885968384891 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13090.928 -13090.928 -13263.279 -13263.279 333.4243 333.4243 66730.56 66730.56 -940.71809 -940.71809 85000 -13094.852 -13094.852 -13265.298 -13265.298 329.73799 329.73799 66619.461 66619.461 70.474078 70.474078 Loop time of 19.2847 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.855 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.845 | 18.845 | 18.845 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10166 | 0.10166 | 0.10166 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29922 | 0.29922 | 0.29922 | 0.0 | 1.55 Other | | 0.039 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422746 ave 422746 max 422746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422746 Ave neighs/atom = 105.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889126933898, Press = 0.651979919160939 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13094.852 -13094.852 -13265.298 -13265.298 329.73799 329.73799 66619.461 66619.461 70.474078 70.474078 86000 -13094.72 -13094.72 -13266.673 -13266.673 332.65353 332.65353 66562.872 66562.872 663.68862 663.68862 Loop time of 18.8337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.232 hours/ns, 53.096 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 | 18.54 | 18.54 | 18.54 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077408 | 0.077408 | 0.077408 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19781 | 0.19781 | 0.19781 | 0.0 | 1.05 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424902 ave 424902 max 424902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424902 Ave neighs/atom = 106.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891427959327, Press = 0.151552130130427 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13094.72 -13094.72 -13266.673 -13266.673 332.65353 332.65353 66562.872 66562.872 663.68862 663.68862 87000 -13094.475 -13094.475 -13267.179 -13267.179 334.10689 334.10689 66675.912 66675.912 -643.32179 -643.32179 Loop time of 19.0839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.400 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 | 18.594 | 18.594 | 18.594 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061543 | 0.061543 | 0.061543 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38933 | 0.38933 | 0.38933 | 0.0 | 2.04 Other | | 0.03916 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426266 ave 426266 max 426266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426266 Ave neighs/atom = 106.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923257444997, Press = 0.263492156708455 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13094.475 -13094.475 -13267.179 -13267.179 334.10689 334.10689 66675.912 66675.912 -643.32179 -643.32179 88000 -13093.484 -13093.484 -13267.1 -13267.1 335.87231 335.87231 66578.83 66578.83 426.81947 426.81947 Loop time of 19.0148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.591 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 | 18.619 | 18.619 | 18.619 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097608 | 0.097608 | 0.097608 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27897 | 0.27897 | 0.27897 | 0.0 | 1.47 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424106 ave 424106 max 424106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424106 Ave neighs/atom = 106.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932511405177, Press = 0.563216017738157 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13093.484 -13093.484 -13267.1 -13267.1 335.87231 335.87231 66578.83 66578.83 426.81947 426.81947 89000 -13093.317 -13093.317 -13268.846 -13268.846 339.57307 339.57307 66635.376 66635.376 -243.34628 -243.34628 Loop time of 19.0198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.577 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 | 18.466 | 18.466 | 18.466 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14557 | 0.14557 | 0.14557 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36925 | 0.36925 | 0.36925 | 0.0 | 1.94 Other | | 0.03901 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425940 ave 425940 max 425940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425940 Ave neighs/atom = 106.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.967081645787, Press = -0.298309811489967 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13093.317 -13093.317 -13268.846 -13268.846 339.57307 339.57307 66635.376 66635.376 -243.34628 -243.34628 90000 -13093.96 -13093.96 -13263.899 -13263.899 328.75927 328.75927 66687.923 66687.923 -623.28658 -623.28658 Loop time of 13.4747 on 1 procs for 1000 steps with 4000 atoms Performance: 6.412 ns/day, 3.743 hours/ns, 74.213 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.205 | 13.205 | 13.205 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037312 | 0.037312 | 0.037312 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15992 | 0.15992 | 0.15992 | 0.0 | 1.19 Other | | 0.0726 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424660 ave 424660 max 424660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424660 Ave neighs/atom = 106.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979659243544, Press = 0.912855217675888 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13093.96 -13093.96 -13263.899 -13263.899 328.75927 328.75927 66687.923 66687.923 -623.28658 -623.28658 91000 -13095.83 -13095.83 -13267.983 -13267.983 333.04054 333.04054 66500.936 66500.936 1345.2321 1345.2321 Loop time of 18.3146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.601 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 | 17.957 | 17.957 | 17.957 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057958 | 0.057958 | 0.057958 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28031 | 0.28031 | 0.28031 | 0.0 | 1.53 Other | | 0.01954 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424492 ave 424492 max 424492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424492 Ave neighs/atom = 106.123 Neighbor list builds = 0 Dangerous builds = 0 66614.5670597961 LAMMPS calculation completed