LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8000005 3.8000005 3.8000005 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.000005 38.000005 38.000005) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.000005 38.000005 38.000005) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 54872.0205274848 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_306597220004_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22848.467 -22848.467 -23000 -23000 293.15 293.15 54872.021 54872.021 2949.7644 2949.7644 1000 -22683.599 -22683.599 -22840.864 -22840.864 304.23968 304.23968 55212.55 55212.55 1156.7548 1156.7548 Loop time of 80.4445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.346 hours/ns, 12.431 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.578 | 79.578 | 79.578 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096019 | 0.096019 | 0.096019 | 0.0 | 0.12 Output | 0.00043001 | 0.00043001 | 0.00043001 | 0.0 | 0.00 Modify | 0.65221 | 0.65221 | 0.65221 | 0.0 | 0.81 Other | | 0.118 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400000.0 ave 400000 max 400000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400000 Ave neighs/atom = 100.00000 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22683.599 -22683.599 -22840.864 -22840.864 304.23968 304.23968 55212.55 55212.55 1156.7548 1156.7548 2000 -22696.247 -22696.247 -22851.046 -22851.046 299.47049 299.47049 55235.231 55235.231 -718.36174 -718.36174 Loop time of 68.6856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.079 hours/ns, 14.559 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.035 | 68.035 | 68.035 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13408 | 0.13408 | 0.13408 | 0.0 | 0.20 Output | 0.00016913 | 0.00016913 | 0.00016913 | 0.0 | 0.00 Modify | 0.45137 | 0.45137 | 0.45137 | 0.0 | 0.66 Other | | 0.06506 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406846.0 ave 406846 max 406846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406846 Ave neighs/atom = 101.71150 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22696.247 -22696.247 -22851.046 -22851.046 299.47049 299.47049 55235.231 55235.231 -718.36174 -718.36174 3000 -22691.567 -22691.567 -22845.764 -22845.764 298.30426 298.30426 55248.791 55248.791 -851.50172 -851.50172 Loop time of 59.7316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.592 hours/ns, 16.742 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.156 | 59.156 | 59.156 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074662 | 0.074662 | 0.074662 | 0.0 | 0.12 Output | 0.00017201 | 0.00017201 | 0.00017201 | 0.0 | 0.00 Modify | 0.41568 | 0.41568 | 0.41568 | 0.0 | 0.70 Other | | 0.08538 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405974.0 ave 405974 max 405974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405974 Ave neighs/atom = 101.49350 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22691.567 -22691.567 -22845.764 -22845.764 298.30426 298.30426 55248.791 55248.791 -851.50172 -851.50172 4000 -22693.132 -22693.132 -22847.966 -22847.966 299.53815 299.53815 55271.411 55271.411 -1980.8686 -1980.8686 Loop time of 52.7254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.646 hours/ns, 18.966 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.249 | 52.249 | 52.249 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075898 | 0.075898 | 0.075898 | 0.0 | 0.14 Output | 0.00037477 | 0.00037477 | 0.00037477 | 0.0 | 0.00 Modify | 0.3456 | 0.3456 | 0.3456 | 0.0 | 0.66 Other | | 0.0546 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406087.0 ave 406087 max 405267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405267 Ave neighs/atom = 101.31675 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22734.996 -22734.996 -22872.176 -22872.176 265.38489 265.38489 55130.925 55130.925 1862.9456 1862.9456 5000 -22736.573 -22736.573 -22869.28 -22869.28 256.72981 256.72981 55196.435 55196.435 -1195.1269 -1195.1269 Loop time of 53.142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.762 hours/ns, 18.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.663 | 52.663 | 52.663 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077347 | 0.077347 | 0.077347 | 0.0 | 0.15 Output | 0.00010778 | 0.00010778 | 0.00010778 | 0.0 | 0.00 Modify | 0.34581 | 0.34581 | 0.34581 | 0.0 | 0.65 Other | | 0.05606 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405715.0 ave 405715 max 405715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405715 Ave neighs/atom = 101.42875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.259234947856, Press = -31.618569715386 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22736.573 -22736.573 -22869.28 -22869.28 256.72981 256.72981 55196.435 55196.435 -1195.1269 -1195.1269 6000 -22733.261 -22733.261 -22865.169 -22865.169 255.1859 255.1859 55204.718 55204.718 -1034.8396 -1034.8396 Loop time of 55.5665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.435 hours/ns, 17.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.042 | 55.042 | 55.042 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08276 | 0.08276 | 0.08276 | 0.0 | 0.15 Output | 0.00012033 | 0.00012033 | 0.00012033 | 0.0 | 0.00 Modify | 0.38134 | 0.38134 | 0.38134 | 0.0 | 0.69 Other | | 0.05992 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405688.0 ave 405688 max 405688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405688 Ave neighs/atom = 101.42200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787024421779, Press = 40.6176538248637 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22733.261 -22733.261 -22865.169 -22865.169 255.1859 255.1859 55204.718 55204.718 -1034.8396 -1034.8396 7000 -22737.47 -22737.47 -22865.888 -22865.888 248.43257 248.43257 55144.614 55144.614 1566.6567 1566.6567 Loop time of 51.7828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.669 ns/day, 14.384 hours/ns, 19.311 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.307 | 51.307 | 51.307 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073788 | 0.073788 | 0.073788 | 0.0 | 0.14 Output | 9.4244e-05 | 9.4244e-05 | 9.4244e-05 | 0.0 | 0.00 Modify | 0.34624 | 0.34624 | 0.34624 | 0.0 | 0.67 Other | | 0.0558 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405462.0 ave 405462 max 405462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405462 Ave neighs/atom = 101.36550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.061357620721, Press = 38.9495421699852 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22737.47 -22737.47 -22865.888 -22865.888 248.43257 248.43257 55144.614 55144.614 1566.6567 1566.6567 8000 -22734.273 -22734.273 -22869.434 -22869.434 261.47689 261.47689 55139.228 55139.228 1667.4692 1667.4692 Loop time of 49.8327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.842 hours/ns, 20.067 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.367 | 49.367 | 49.367 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069896 | 0.069896 | 0.069896 | 0.0 | 0.14 Output | 0.00023142 | 0.00023142 | 0.00023142 | 0.0 | 0.00 Modify | 0.33831 | 0.33831 | 0.33831 | 0.0 | 0.68 Other | | 0.05739 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406103.0 ave 406103 max 406103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406103 Ave neighs/atom = 101.52575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.107233415116, Press = 11.3446632382168 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22734.273 -22734.273 -22869.434 -22869.434 261.47689 261.47689 55139.228 55139.228 1667.4692 1667.4692 9000 -22735.965 -22735.965 -22865.67 -22865.67 250.92376 250.92376 55171.844 55171.844 424.75892 424.75892 Loop time of 49.3031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.695 hours/ns, 20.283 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.857 | 48.857 | 48.857 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070044 | 0.070044 | 0.070044 | 0.0 | 0.14 Output | 0.00014588 | 0.00014588 | 0.00014588 | 0.0 | 0.00 Modify | 0.32518 | 0.32518 | 0.32518 | 0.0 | 0.66 Other | | 0.05033 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405873.0 ave 405873 max 405873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405873 Ave neighs/atom = 101.46825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.095578199827, Press = -2.15552999182441 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22735.965 -22735.965 -22865.67 -22865.67 250.92376 250.92376 55171.844 55171.844 424.75892 424.75892 10000 -22736.754 -22736.754 -22865.904 -22865.904 249.84909 249.84909 55184.94 55184.94 -232.36691 -232.36691 Loop time of 50.0712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.909 hours/ns, 19.972 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.614 | 49.614 | 49.614 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071175 | 0.071175 | 0.071175 | 0.0 | 0.14 Output | 0.00021082 | 0.00021082 | 0.00021082 | 0.0 | 0.00 Modify | 0.33449 | 0.33449 | 0.33449 | 0.0 | 0.67 Other | | 0.05148 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405742.0 ave 405742 max 405742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405742 Ave neighs/atom = 101.43550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173540637758, Press = 0.956620633378352 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22736.754 -22736.754 -22865.904 -22865.904 249.84909 249.84909 55184.94 55184.94 -232.36691 -232.36691 11000 -22733.807 -22733.807 -22868.023 -22868.023 259.65033 259.65033 55228.329 55228.329 -2527.1683 -2527.1683 Loop time of 47.6505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.236 hours/ns, 20.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.227 | 47.227 | 47.227 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066805 | 0.066805 | 0.066805 | 0.0 | 0.14 Output | 0.00010725 | 0.00010725 | 0.00010725 | 0.0 | 0.00 Modify | 0.30772 | 0.30772 | 0.30772 | 0.0 | 0.65 Other | | 0.04844 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405508.0 ave 405508 max 405508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405508 Ave neighs/atom = 101.37700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.074292537614, Press = 4.47858831797873 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22733.807 -22733.807 -22868.023 -22868.023 259.65033 259.65033 55228.329 55228.329 -2527.1683 -2527.1683 12000 -22737.239 -22737.239 -22868.137 -22868.137 253.23007 253.23007 55135.342 55135.342 1926.5729 1926.5729 Loop time of 47.1904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.108 hours/ns, 21.191 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.773 | 46.773 | 46.773 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06622 | 0.06622 | 0.06622 | 0.0 | 0.14 Output | 0.00012545 | 0.00012545 | 0.00012545 | 0.0 | 0.00 Modify | 0.30454 | 0.30454 | 0.30454 | 0.0 | 0.65 Other | | 0.04667 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405375.0 ave 405375 max 405375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405375 Ave neighs/atom = 101.34375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.082258366541, Press = 6.96453251098593 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22737.239 -22737.239 -22868.137 -22868.137 253.23007 253.23007 55135.342 55135.342 1926.5729 1926.5729 13000 -22733.46 -22733.46 -22866.7 -22866.7 257.76134 257.76134 55166.28 55166.28 666.62679 666.62679 Loop time of 46.7596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.349 | 46.349 | 46.349 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065166 | 0.065166 | 0.065166 | 0.0 | 0.14 Output | 0.00011225 | 0.00011225 | 0.00011225 | 0.0 | 0.00 Modify | 0.29891 | 0.29891 | 0.29891 | 0.0 | 0.64 Other | | 0.04632 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405928.0 ave 405928 max 405928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405928 Ave neighs/atom = 101.48200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043964512932, Press = -2.98188867649651 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22733.46 -22733.46 -22866.7 -22866.7 257.76134 257.76134 55166.28 55166.28 666.62679 666.62679 14000 -22736.231 -22736.231 -22862.887 -22862.887 245.02462 245.02462 55174.479 55174.479 371.42272 371.42272 Loop time of 47.0643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.836 ns/day, 13.073 hours/ns, 21.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.65 | 46.65 | 46.65 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065345 | 0.065345 | 0.065345 | 0.0 | 0.14 Output | 0.00011256 | 0.00011256 | 0.00011256 | 0.0 | 0.00 Modify | 0.30147 | 0.30147 | 0.30147 | 0.0 | 0.64 Other | | 0.0471 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405647.0 ave 405647 max 405647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405647 Ave neighs/atom = 101.41175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888748853265, Press = 2.88204965000909 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22736.231 -22736.231 -22862.887 -22862.887 245.02462 245.02462 55174.479 55174.479 371.42272 371.42272 15000 -22732.433 -22732.433 -22865.212 -22865.212 256.87141 256.87141 55151.676 55151.676 1361.6537 1361.6537 Loop time of 46.8798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.843 ns/day, 13.022 hours/ns, 21.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.465 | 46.465 | 46.465 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065558 | 0.065558 | 0.065558 | 0.0 | 0.14 Output | 0.00011011 | 0.00011011 | 0.00011011 | 0.0 | 0.00 Modify | 0.30175 | 0.30175 | 0.30175 | 0.0 | 0.64 Other | | 0.047 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405949.0 ave 405949 max 405949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405949 Ave neighs/atom = 101.48725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.863363881484, Press = 0.54630651567669 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22732.433 -22732.433 -22865.212 -22865.212 256.87141 256.87141 55151.676 55151.676 1361.6537 1361.6537 16000 -22735.024 -22735.024 -22863.83 -22863.83 249.18549 249.18549 55210.637 55210.637 -1196.1658 -1196.1658 Loop time of 46.8012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 13.000 hours/ns, 21.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.387 | 46.387 | 46.387 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065272 | 0.065272 | 0.065272 | 0.0 | 0.14 Output | 0.00011506 | 0.00011506 | 0.00011506 | 0.0 | 0.00 Modify | 0.30138 | 0.30138 | 0.30138 | 0.0 | 0.64 Other | | 0.04701 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406082.0 ave 406082 max 406082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406082 Ave neighs/atom = 101.52050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.01072544669, Press = -0.653475680248543 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22735.024 -22735.024 -22863.83 -22863.83 249.18549 249.18549 55210.637 55210.637 -1196.1658 -1196.1658 17000 -22734.471 -22734.471 -22864.734 -22864.734 252.0029 252.0029 55179.247 55179.247 118.22541 118.22541 Loop time of 46.6747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.965 hours/ns, 21.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.261 | 46.261 | 46.261 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065481 | 0.065481 | 0.065481 | 0.0 | 0.14 Output | 0.00010461 | 0.00010461 | 0.00010461 | 0.0 | 0.00 Modify | 0.30106 | 0.30106 | 0.30106 | 0.0 | 0.65 Other | | 0.04709 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405531.0 ave 405531 max 405531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405531 Ave neighs/atom = 101.38275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.050112352746, Press = 6.05380126676672 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22734.471 -22734.471 -22864.734 -22864.734 252.0029 252.0029 55179.247 55179.247 118.22541 118.22541 18000 -22735.532 -22735.532 -22867.151 -22867.151 254.6269 254.6269 55150.027 55150.027 1268.1774 1268.1774 Loop time of 44.1582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.266 hours/ns, 22.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.752 | 43.752 | 43.752 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064098 | 0.064098 | 0.064098 | 0.0 | 0.15 Output | 0.00010386 | 0.00010386 | 0.00010386 | 0.0 | 0.00 Modify | 0.29615 | 0.29615 | 0.29615 | 0.0 | 0.67 Other | | 0.04567 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405711.0 ave 405711 max 405711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405711 Ave neighs/atom = 101.42775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.125447141982, Press = 4.33337255710226 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22735.532 -22735.532 -22867.151 -22867.151 254.6269 254.6269 55150.027 55150.027 1268.1774 1268.1774 19000 -22738.778 -22738.778 -22869.385 -22869.385 252.66657 252.66657 55206.952 55206.952 -1577.8142 -1577.8142 Loop time of 43.7321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.976 ns/day, 12.148 hours/ns, 22.866 timesteps/s 100.0% CPU use with 1 MPI tasks xnMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.598 | 43.598 | 43.598 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062831 | 0.062831 | 0.062831 | 0.0 | 0.14 Output | 6.7726e-05 | 6.7726e-05 | 6.7726e-05 | 0.0 | 0.00 Modify | 0.28593 | 0.28593 | 0.28593 | 0.0 | 0.65 Other | | 0.03899 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406635.0 ave 406635 max 406635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406635 Ave neighs/atom = 101.65875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.774874558925, Press = 3.47564619789897 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22669.433 -22669.433 -22834.201 -22834.201 318.75527 318.75527 55253.687 55253.687 194.72777 194.72777 20000 -22673.739 -22673.739 -22834.383 -22834.383 310.77643 310.77643 55274.308 55274.308 -808.89737 -808.89737 Loop time of 44.1597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.267 hours/ns, 22.645 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.774 | 43.774 | 43.774 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062485 | 0.062485 | 0.062485 | 0.0 | 0.14 Output | 6.6282e-05 | 6.6282e-05 | 6.6282e-05 | 0.0 | 0.00 Modify | 0.28455 | 0.28455 | 0.28455 | 0.0 | 0.64 Other | | 0.03851 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406454.0 ave 406454 max 406454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406454 Ave neighs/atom = 101.61350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.811658743583, Press = 0.347406450025353 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22673.739 -22673.739 -22834.383 -22834.383 310.77643 310.77643 55274.308 55274.308 -808.89737 -808.89737 21000 -22671.419 -22671.419 -22832.089 -22832.089 310.82527 310.82527 55294.931 55294.931 -1512.5207 -1512.5207 Loop time of 44.5094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.364 hours/ns, 22.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.117 | 44.117 | 44.117 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063581 | 0.063581 | 0.063581 | 0.0 | 0.14 Output | 0.00020134 | 0.00020134 | 0.00020134 | 0.0 | 0.00 Modify | 0.28921 | 0.28921 | 0.28921 | 0.0 | 0.65 Other | | 0.03987 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406270.0 ave 406270 max 406270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406270 Ave neighs/atom = 101.56750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.817991790839, Press = 2.38221853272282 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22671.419 -22671.419 -22832.089 -22832.089 310.82527 310.82527 55294.931 55294.931 -1512.5207 -1512.5207 22000 -22675.592 -22675.592 -22835.973 -22835.973 310.26824 310.26824 55277.095 55277.095 -1020.246 -1020.246 Loop time of 43.9702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.214 hours/ns, 22.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.58 | 43.58 | 43.58 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062451 | 0.062451 | 0.062451 | 0.0 | 0.14 Output | 0.00010414 | 0.00010414 | 0.00010414 | 0.0 | 0.00 Modify | 0.28723 | 0.28723 | 0.28723 | 0.0 | 0.65 Other | | 0.04015 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406172.0 ave 406172 max 406172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406172 Ave neighs/atom = 101.54300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.747505069872, Press = 3.61339708848035 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22675.592 -22675.592 -22835.973 -22835.973 310.26824 310.26824 55277.095 55277.095 -1020.246 -1020.246 23000 -22671.272 -22671.272 -22832.231 -22832.231 311.38492 311.38492 55252.671 55252.671 495.25094 495.25094 Loop time of 43.8934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.193 hours/ns, 22.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.503 | 43.503 | 43.503 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062695 | 0.062695 | 0.062695 | 0.0 | 0.14 Output | 9.2593e-05 | 9.2593e-05 | 9.2593e-05 | 0.0 | 0.00 Modify | 0.28752 | 0.28752 | 0.28752 | 0.0 | 0.66 Other | | 0.04003 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406238.0 ave 406238 max 406238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406238 Ave neighs/atom = 101.55950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.670175291113, Press = 5.90578206229188 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22671.272 -22671.272 -22832.231 -22832.231 311.38492 311.38492 55252.671 55252.671 495.25094 495.25094 24000 -22677.072 -22677.072 -22834.566 -22834.566 304.68397 304.68397 55203.224 55203.224 2517.4526 2517.4526 Loop time of 44.1743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.271 hours/ns, 22.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.782 | 43.782 | 43.782 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062873 | 0.062873 | 0.062873 | 0.0 | 0.14 Output | 0.00011797 | 0.00011797 | 0.00011797 | 0.0 | 0.00 Modify | 0.28836 | 0.28836 | 0.28836 | 0.0 | 0.65 Other | | 0.04084 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406386.0 ave 406386 max 406386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406386 Ave neighs/atom = 101.59650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.513232956912, Press = 4.39642941984183 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22677.072 -22677.072 -22834.566 -22834.566 304.68397 304.68397 55203.224 55203.224 2517.4526 2517.4526 25000 -22671.761 -22671.761 -22835.318 -22835.318 316.41217 316.41217 55239.367 55239.367 815.62764 815.62764 Loop time of 44.3843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.329 hours/ns, 22.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.995 | 43.995 | 43.995 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06257 | 0.06257 | 0.06257 | 0.0 | 0.14 Output | 8.7292e-05 | 8.7292e-05 | 8.7292e-05 | 0.0 | 0.00 Modify | 0.28666 | 0.28666 | 0.28666 | 0.0 | 0.65 Other | | 0.03957 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406663.0 ave 406663 max 406663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406663 Ave neighs/atom = 101.66575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.487396054391, Press = 1.23608378830978 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22671.761 -22671.761 -22835.318 -22835.318 316.41217 316.41217 55239.367 55239.367 815.62764 815.62764 26000 -22673.002 -22673.002 -22833.723 -22833.723 310.92521 310.92521 55257.005 55257.005 118.21136 118.21136 Loop time of 44.1818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.273 hours/ns, 22.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.794 | 43.794 | 43.794 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062645 | 0.062645 | 0.062645 | 0.0 | 0.14 Output | 9.5242e-05 | 9.5242e-05 | 9.5242e-05 | 0.0 | 0.00 Modify | 0.28569 | 0.28569 | 0.28569 | 0.0 | 0.65 Other | | 0.03923 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406492.0 ave 406492 max 406492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406492 Ave neighs/atom = 101.62300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382009322662, Press = 1.60294304968044 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22673.002 -22673.002 -22833.723 -22833.723 310.92521 310.92521 55257.005 55257.005 118.21136 118.21136 27000 -22673.799 -22673.799 -22835.94 -22835.94 313.6729 313.6729 55250.743 55250.743 202.30034 202.30034 Loop time of 44.2915 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.303 hours/ns, 22.578 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.901 | 43.901 | 43.901 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062979 | 0.062979 | 0.062979 | 0.0 | 0.14 Output | 9.2699e-05 | 9.2699e-05 | 9.2699e-05 | 0.0 | 0.00 Modify | 0.2873 | 0.2873 | 0.2873 | 0.0 | 0.65 Other | | 0.04012 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406367.0 ave 406367 max 406367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406367 Ave neighs/atom = 101.59175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386287755653, Press = 0.947882172495151 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22673.799 -22673.799 -22835.94 -22835.94 313.6729 313.6729 55250.743 55250.743 202.30034 202.30034 28000 -22675.522 -22675.522 -22837.349 -22837.349 313.06458 313.06458 55287.487 55287.487 -1700.2004 -1700.2004 Loop time of 44.2072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.280 hours/ns, 22.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.818 | 43.818 | 43.818 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062848 | 0.062848 | 0.062848 | 0.0 | 0.14 Output | 9.9061e-05 | 9.9061e-05 | 9.9061e-05 | 0.0 | 0.00 Modify | 0.28641 | 0.28641 | 0.28641 | 0.0 | 0.65 Other | | 0.03969 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406447.0 ave 406447 max 406447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406447 Ave neighs/atom = 101.61175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.351490124675, Press = -1.10037669507694 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22675.522 -22675.522 -22837.349 -22837.349 313.06458 313.06458 55287.487 55287.487 -1700.2004 -1700.2004 29000 -22668.559 -22668.559 -22831.846 -22831.846 315.89 315.89 55337.566 55337.566 -3455.8515 -3455.8515 Loop time of 43.9005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.195 hours/ns, 22.779 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.51 | 43.51 | 43.51 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062448 | 0.062448 | 0.062448 | 0.0 | 0.14 Output | 6.9096e-05 | 6.9096e-05 | 6.9096e-05 | 0.0 | 0.00 Modify | 0.28765 | 0.28765 | 0.28765 | 0.0 | 0.66 Other | | 0.04057 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406083.0 ave 406083 max 406083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406083 Ave neighs/atom = 101.52075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.371327808587, Press = 0.978003050701595 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22668.559 -22668.559 -22831.846 -22831.846 315.89 315.89 55337.566 55337.566 -3455.8515 -3455.8515 30000 -22672.589 -22672.589 -22834.686 -22834.686 313.58786 313.58786 55261.668 55261.668 -260.76724 -260.76724 Loop time of 43.7256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.976 ns/day, 12.146 hours/ns, 22.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.337 | 43.337 | 43.337 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062414 | 0.062414 | 0.062414 | 0.0 | 0.14 Output | 6.7781e-05 | 6.7781e-05 | 6.7781e-05 | 0.0 | 0.00 Modify | 0.28659 | 0.28659 | 0.28659 | 0.0 | 0.66 Other | | 0.03964 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405848.0 ave 405848 max 405848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405848 Ave neighs/atom = 101.46200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361428236144, Press = 2.67641270273451 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22672.589 -22672.589 -22834.686 -22834.686 313.58786 313.58786 55261.668 55261.668 -260.76724 -260.76724 31000 -22667.516 -22667.516 -22831.791 -22831.791 317.80185 317.80185 55278.87 55278.87 -781.89419 -781.89419 Loop time of 44.4972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.360 hours/ns, 22.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.108 | 44.108 | 44.108 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062821 | 0.062821 | 0.062821 | 0.0 | 0.14 Output | 9.754e-05 | 9.754e-05 | 9.754e-05 | 0.0 | 0.00 Modify | 0.28682 | 0.28682 | 0.28682 | 0.0 | 0.64 Other | | 0.03995 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406390.0 ave 406390 max 406390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406390 Ave neighs/atom = 101.59750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.36831113893, Press = 2.06904914069981 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22667.516 -22667.516 -22831.791 -22831.791 317.80185 317.80185 55278.87 55278.87 -781.89419 -781.89419 32000 -22673.321 -22673.321 -22836.138 -22836.138 314.98175 314.98175 55270.75 55270.75 -812.52046 -812.52046 Loop time of 44.2368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.288 hours/ns, 22.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.846 | 43.846 | 43.846 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062876 | 0.062876 | 0.062876 | 0.0 | 0.14 Output | 6.7258e-05 | 6.7258e-05 | 6.7258e-05 | 0.0 | 0.00 Modify | 0.28738 | 0.28738 | 0.28738 | 0.0 | 0.65 Other | | 0.04015 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406428.0 ave 406428 max 406428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406428 Ave neighs/atom = 101.60700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4240058539, Press = 2.46194593110781 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22673.321 -22673.321 -22836.138 -22836.138 314.98175 314.98175 55270.75 55270.75 -812.52046 -812.52046 33000 -22667.967 -22667.967 -22832.219 -22832.219 317.75588 317.75588 55215.984 55215.984 2122.269 2122.269 Loop time of 44.4043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.335 hours/ns, 22.520 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.013 | 44.013 | 44.013 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062773 | 0.062773 | 0.062773 | 0.0 | 0.14 Output | 8.1522e-05 | 8.1522e-05 | 8.1522e-05 | 0.0 | 0.00 Modify | 0.28794 | 0.28794 | 0.28794 | 0.0 | 0.65 Other | | 0.04069 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406212.0 ave 406212 max 406212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406212 Ave neighs/atom = 101.55300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.471096595144, Press = 2.54102176887734 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22667.967 -22667.967 -22832.219 -22832.219 317.75588 317.75588 55215.984 55215.984 2122.269 2122.269 34000 -22673.44 -22673.44 -22834.146 -22834.146 310.89604 310.89604 55183.701 55183.701 3388.1481 3388.1481 Loop time of 43.4402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.067 hours/ns, 23.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.049 | 43.049 | 43.049 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062594 | 0.062594 | 0.062594 | 0.0 | 0.14 Output | 9.6413e-05 | 9.6413e-05 | 9.6413e-05 | 0.0 | 0.00 Modify | 0.28833 | 0.28833 | 0.28833 | 0.0 | 0.66 Other | | 0.04042 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406732.0 ave 406732 max 406732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406732 Ave neighs/atom = 101.68300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.547276773866, Press = 0.850723646393194 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22673.44 -22673.44 -22834.146 -22834.146 310.89604 310.89604 55183.701 55183.701 3388.1481 3388.1481 35000 -22667.407 -22667.407 -22828.698 -22828.698 312.0298 312.0298 55244.064 55244.064 1145.3629 1145.3629 Loop time of 43.4431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.068 hours/ns, 23.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.051 | 43.051 | 43.051 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062752 | 0.062752 | 0.062752 | 0.0 | 0.14 Output | 6.8722e-05 | 6.8722e-05 | 6.8722e-05 | 0.0 | 0.00 Modify | 0.28831 | 0.28831 | 0.28831 | 0.0 | 0.66 Other | | 0.04087 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406931.0 ave 406931 max 406931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406931 Ave neighs/atom = 101.73275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.545948420865, Press = 0.776255196386769 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22667.407 -22667.407 -22828.698 -22828.698 312.0298 312.0298 55244.064 55244.064 1145.3629 1145.3629 36000 -22672.657 -22672.657 -22835.933 -22835.933 315.86765 315.86765 55252.636 55252.636 45.499343 45.499343 Loop time of 43.424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.990 ns/day, 12.062 hours/ns, 23.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.032 | 43.032 | 43.032 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062711 | 0.062711 | 0.062711 | 0.0 | 0.14 Output | 6.8149e-05 | 6.8149e-05 | 6.8149e-05 | 0.0 | 0.00 Modify | 0.28838 | 0.28838 | 0.28838 | 0.0 | 0.66 Other | | 0.04129 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406645.0 ave 406645 max 406645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406645 Ave neighs/atom = 101.66125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.593870488547, Press = 0.763486040995146 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22672.657 -22672.657 -22835.933 -22835.933 315.86765 315.86765 55252.636 55252.636 45.499343 45.499343 37000 -22664.274 -22664.274 -22827.221 -22827.221 315.23291 315.23291 55270.57 55270.57 144.551 144.551 Loop time of 43.6113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.114 hours/ns, 22.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.222 | 43.222 | 43.222 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062909 | 0.062909 | 0.062909 | 0.0 | 0.14 Output | 9.4569e-05 | 9.4569e-05 | 9.4569e-05 | 0.0 | 0.00 Modify | 0.28668 | 0.28668 | 0.28668 | 0.0 | 0.66 Other | | 0.03968 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406324.0 ave 406324 max 406324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406324 Ave neighs/atom = 101.58100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.610950337194, Press = 0.833732371346558 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22664.274 -22664.274 -22827.221 -22827.221 315.23291 315.23291 55270.57 55270.57 144.551 144.551 38000 -22673.224 -22673.224 -22835.656 -22835.656 314.23682 314.23682 55273.229 55273.229 -925.47031 -925.47031 Loop time of 43.3311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.994 ns/day, 12.036 hours/ns, 23.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.942 | 42.942 | 42.942 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063037 | 0.063037 | 0.063037 | 0.0 | 0.15 Output | 6.8494e-05 | 6.8494e-05 | 6.8494e-05 | 0.0 | 0.00 Modify | 0.28628 | 0.28628 | 0.28628 | 0.0 | 0.66 Other | | 0.0396 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406558.0 ave 406558 max 406558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406558 Ave neighs/atom = 101.63950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.650681472431, Press = 1.99482503854793 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22673.224 -22673.224 -22835.656 -22835.656 314.23682 314.23682 55273.229 55273.229 -925.47031 -925.47031 39000 -22669.019 -22669.019 -22831.772 -22831.772 314.85723 314.85723 55274.227 55274.227 -456.24599 -456.24599 Loop time of 43.4938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.986 ns/day, 12.082 hours/ns, 22.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.104 | 43.104 | 43.104 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06268 | 0.06268 | 0.06268 | 0.0 | 0.14 Output | 9.6917e-05 | 9.6917e-05 | 9.6917e-05 | 0.0 | 0.00 Modify | 0.28674 | 0.28674 | 0.28674 | 0.0 | 0.66 Other | | 0.03975 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406400.0 ave 406400 max 406400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406400 Ave neighs/atom = 101.60000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.675170792599, Press = 3.21566655472917 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22669.019 -22669.019 -22831.772 -22831.772 314.85723 314.85723 55274.227 55274.227 -456.24599 -456.24599 40000 -22674.267 -22674.267 -22837.645 -22837.645 316.06582 316.06582 55217.249 55217.249 1571.9872 1571.9872 Loop time of 43.4533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.070 hours/ns, 23.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.063 | 43.063 | 43.063 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062913 | 0.062913 | 0.062913 | 0.0 | 0.14 Output | 6.9612e-05 | 6.9612e-05 | 6.9612e-05 | 0.0 | 0.00 Modify | 0.28691 | 0.28691 | 0.28691 | 0.0 | 0.66 Other | | 0.04023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406339.0 ave 406339 max 406339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406339 Ave neighs/atom = 101.58475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.683081125809, Press = 2.15461654159982 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22674.267 -22674.267 -22837.645 -22837.645 316.06582 316.06582 55217.249 55217.249 1571.9872 1571.9872 41000 -22673.658 -22673.658 -22834.65 -22834.65 311.45121 311.45121 55211.956 55211.956 2118.5302 2118.5302 Loop time of 43.9167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.524 | 43.524 | 43.524 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063033 | 0.063033 | 0.063033 | 0.0 | 0.14 Output | 6.6587e-05 | 6.6587e-05 | 6.6587e-05 | 0.0 | 0.00 Modify | 0.28847 | 0.28847 | 0.28847 | 0.0 | 0.66 Other | | 0.04098 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406578.0 ave 406578 max 406578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406578 Ave neighs/atom = 101.64450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.663095029869, Press = 1.15864078826507 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22673.658 -22673.658 -22834.65 -22834.65 311.45121 311.45121 55211.956 55211.956 2118.5302 2118.5302 42000 -22675.433 -22675.433 -22836.269 -22836.269 311.14858 311.14858 55242.706 55242.706 568.99325 568.99325 Loop time of 44.2048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.279 hours/ns, 22.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.813 | 43.813 | 43.813 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062832 | 0.062832 | 0.062832 | 0.0 | 0.14 Output | 9.1985e-05 | 9.1985e-05 | 9.1985e-05 | 0.0 | 0.00 Modify | 0.28831 | 0.28831 | 0.28831 | 0.0 | 0.65 Other | | 0.04101 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406683.0 ave 406683 max 406683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406683 Ave neighs/atom = 101.67075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.574425446893, Press = 0.333810759649969 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22675.433 -22675.433 -22836.269 -22836.269 311.14858 311.14858 55242.706 55242.706 568.99325 568.99325 43000 -22670.827 -22670.827 -22833.222 -22833.222 314.1645 314.1645 55265.056 55265.056 -246.66317 -246.66317 Loop time of 44.1342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.742 | 43.742 | 43.742 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062632 | 0.062632 | 0.062632 | 0.0 | 0.14 Output | 6.9481e-05 | 6.9481e-05 | 6.9481e-05 | 0.0 | 0.00 Modify | 0.28845 | 0.28845 | 0.28845 | 0.0 | 0.65 Other | | 0.04084 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406319.0 ave 406319 max 406319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406319 Ave neighs/atom = 101.57975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.544422920469, Press = 0.78747700457806 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22670.827 -22670.827 -22833.222 -22833.222 314.1645 314.1645 55265.056 55265.056 -246.66317 -246.66317 44000 -22674.648 -22674.648 -22836.696 -22836.696 313.49274 313.49274 55272.742 55272.742 -946.98218 -946.98218 Loop time of 44.1937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.628 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.797 | 43.797 | 43.797 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06333 | 0.06333 | 0.06333 | 0.0 | 0.14 Output | 6.8513e-05 | 6.8513e-05 | 6.8513e-05 | 0.0 | 0.00 Modify | 0.29156 | 0.29156 | 0.29156 | 0.0 | 0.66 Other | | 0.04141 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406412.0 ave 406412 max 406412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406412 Ave neighs/atom = 101.60300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.497022662756, Press = 0.965997851612154 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22674.648 -22674.648 -22836.696 -22836.696 313.49274 313.49274 55272.742 55272.742 -946.98218 -946.98218 45000 -22668.218 -22668.218 -22833.962 -22833.962 320.64296 320.64296 55266.291 55266.291 -268.60576 -268.60576 Loop time of 43.8628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.184 hours/ns, 22.798 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.471 | 43.471 | 43.471 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062843 | 0.062843 | 0.062843 | 0.0 | 0.14 Output | 9.1943e-05 | 9.1943e-05 | 9.1943e-05 | 0.0 | 0.00 Modify | 0.2881 | 0.2881 | 0.2881 | 0.0 | 0.66 Other | | 0.04078 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406273.0 ave 406273 max 406273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406273 Ave neighs/atom = 101.56825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.49329846761, Press = 1.26608018706073 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22668.218 -22668.218 -22833.962 -22833.962 320.64296 320.64296 55266.291 55266.291 -268.60576 -268.60576 46000 -22672.225 -22672.225 -22833.643 -22833.643 312.27297 312.27297 55244.332 55244.332 711.24739 711.24739 Loop time of 43.9563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.210 hours/ns, 22.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.561 | 43.561 | 43.561 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062872 | 0.062872 | 0.062872 | 0.0 | 0.14 Output | 9.8283e-05 | 9.8283e-05 | 9.8283e-05 | 0.0 | 0.00 Modify | 0.28993 | 0.28993 | 0.28993 | 0.0 | 0.66 Other | | 0.04251 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406432.0 ave 406432 max 406432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406432 Ave neighs/atom = 101.60800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468422137405, Press = 1.10119029611322 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22672.225 -22672.225 -22833.643 -22833.643 312.27297 312.27297 55244.332 55244.332 711.24739 711.24739 47000 -22674.486 -22674.486 -22834.751 -22834.751 310.0439 310.0439 55235.532 55235.532 937.13977 937.13977 Loop time of 44.2505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.292 hours/ns, 22.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.859 | 43.859 | 43.859 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062823 | 0.062823 | 0.062823 | 0.0 | 0.14 Output | 6.8547e-05 | 6.8547e-05 | 6.8547e-05 | 0.0 | 0.00 Modify | 0.28816 | 0.28816 | 0.28816 | 0.0 | 0.65 Other | | 0.04091 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406394.0 ave 406394 max 406394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406394 Ave neighs/atom = 101.59850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480213553232, Press = 1.17242237897664 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22674.486 -22674.486 -22834.751 -22834.751 310.0439 310.0439 55235.532 55235.532 937.13977 937.13977 48000 -22667.125 -22667.125 -22831.38 -22831.38 317.76152 317.76152 55273.489 55273.489 -294.96351 -294.96351 Loop time of 44.1511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.76 | 43.76 | 43.76 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06252 | 0.06252 | 0.06252 | 0.0 | 0.14 Output | 6.9769e-05 | 6.9769e-05 | 6.9769e-05 | 0.0 | 0.00 Modify | 0.28802 | 0.28802 | 0.28802 | 0.0 | 0.65 Other | | 0.04064 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406524.0 ave 406524 max 406524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406524 Ave neighs/atom = 101.63100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.514661466545, Press = 0.312682031585829 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22667.125 -22667.125 -22831.38 -22831.38 317.76152 317.76152 55273.489 55273.489 -294.96351 -294.96351 49000 -22674.231 -22674.231 -22835.394 -22835.394 311.78077 311.78077 55282.31 55282.31 -1182.0924 -1182.0924 Loop time of 44.1618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.267 hours/ns, 22.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.772 | 43.772 | 43.772 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06272 | 0.06272 | 0.06272 | 0.0 | 0.14 Output | 8.926e-05 | 8.926e-05 | 8.926e-05 | 0.0 | 0.00 Modify | 0.28693 | 0.28693 | 0.28693 | 0.0 | 0.65 Other | | 0.04007 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406214.0 ave 406214 max 406214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406214 Ave neighs/atom = 101.55350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512891851828, Press = 0.383131264884835 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22674.231 -22674.231 -22835.394 -22835.394 311.78077 311.78077 55282.31 55282.31 -1182.0924 -1182.0924 50000 -22669.659 -22669.659 -22832.727 -22832.727 315.46577 315.46577 55319.751 55319.751 -2643.7218 -2643.7218 Loop time of 44.0525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.664 | 43.664 | 43.664 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062777 | 0.062777 | 0.062777 | 0.0 | 0.14 Output | 6.9794e-05 | 6.9794e-05 | 6.9794e-05 | 0.0 | 0.00 Modify | 0.2861 | 0.2861 | 0.2861 | 0.0 | 0.65 Other | | 0.03975 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406113.0 ave 406113 max 406113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406113 Ave neighs/atom = 101.52825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.554355763068, Press = 0.183412446321758 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22669.659 -22669.659 -22832.727 -22832.727 315.46577 315.46577 55319.751 55319.751 -2643.7218 -2643.7218 51000 -22672.199 -22672.199 -22833.949 -22833.949 312.91642 312.91642 55287.777 55287.777 -1361.5522 -1361.5522 Loop time of 44.2589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.294 hours/ns, 22.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.871 | 43.871 | 43.871 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062216 | 0.062216 | 0.062216 | 0.0 | 0.14 Output | 6.9273e-05 | 6.9273e-05 | 6.9273e-05 | 0.0 | 0.00 Modify | 0.286 | 0.286 | 0.286 | 0.0 | 0.65 Other | | 0.03957 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405976.0 ave 405976 max 405976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405976 Ave neighs/atom = 101.49400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.580984442859, Press = 1.37071702897941 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22672.199 -22672.199 -22833.949 -22833.949 312.91642 312.91642 55287.777 55287.777 -1361.5522 -1361.5522 52000 -22669.948 -22669.948 -22831.286 -22831.286 312.12015 312.12015 55254.276 55254.276 446.56204 446.56204 Loop time of 44.2618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.295 hours/ns, 22.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.873 | 43.873 | 43.873 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062824 | 0.062824 | 0.062824 | 0.0 | 0.14 Output | 9.6664e-05 | 9.6664e-05 | 9.6664e-05 | 0.0 | 0.00 Modify | 0.28623 | 0.28623 | 0.28623 | 0.0 | 0.65 Other | | 0.03975 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406267.0 ave 406267 max 406267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406267 Ave neighs/atom = 101.56675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.555423272848, Press = 1.29356229810126 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22669.948 -22669.948 -22831.286 -22831.286 312.12015 312.12015 55254.276 55254.276 446.56204 446.56204 53000 -22676.549 -22676.549 -22836.54 -22836.54 309.51287 309.51287 55247.752 55247.752 145.17474 145.17474 Loop time of 44.2207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.831 | 43.831 | 43.831 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062703 | 0.062703 | 0.062703 | 0.0 | 0.14 Output | 8.7136e-05 | 8.7136e-05 | 8.7136e-05 | 0.0 | 0.00 Modify | 0.28715 | 0.28715 | 0.28715 | 0.0 | 0.65 Other | | 0.04001 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406533.0 ave 406533 max 406533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406533 Ave neighs/atom = 101.63325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512474007718, Press = 1.11118884373226 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22676.549 -22676.549 -22836.54 -22836.54 309.51287 309.51287 55247.752 55247.752 145.17474 145.17474 54000 -22670.101 -22670.101 -22833.148 -22833.148 315.42484 315.42484 55264.149 55264.149 -143.27696 -143.27696 Loop time of 43.4992 on 1 procs for 1000 steps with 4000 atoms Performance: 1.986 ns/day, 12.083 hours/ns, 22.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.108 | 43.108 | 43.108 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062909 | 0.062909 | 0.062909 | 0.0 | 0.14 Output | 9.6147e-05 | 9.6147e-05 | 9.6147e-05 | 0.0 | 0.00 Modify | 0.28779 | 0.28779 | 0.28779 | 0.0 | 0.66 Other | | 0.04059 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406496.0 ave 406496 max 406496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406496 Ave neighs/atom = 101.62400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465149721541, Press = 1.52301140634899 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22670.101 -22670.101 -22833.148 -22833.148 315.42484 315.42484 55264.149 55264.149 -143.27696 -143.27696 55000 -22678.061 -22678.061 -22838.592 -22838.592 310.55787 310.55787 55223.532 55223.532 1284.9173 1284.9173 Loop time of 43.4818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.078 hours/ns, 22.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.09 | 43.09 | 43.09 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062794 | 0.062794 | 0.062794 | 0.0 | 0.14 Output | 6.876e-05 | 6.876e-05 | 6.876e-05 | 0.0 | 0.00 Modify | 0.28812 | 0.28812 | 0.28812 | 0.0 | 0.66 Other | | 0.04102 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406398.0 ave 406398 max 406398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406398 Ave neighs/atom = 101.59950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443224076963, Press = 1.01525426810431 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22678.061 -22678.061 -22838.592 -22838.592 310.55787 310.55787 55223.532 55223.532 1284.9173 1284.9173 56000 -22670.58 -22670.58 -22831.859 -22831.859 312.00517 312.00517 55244.261 55244.261 843.77131 843.77131 Loop time of 43.683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.134 hours/ns, 22.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.294 | 43.294 | 43.294 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062462 | 0.062462 | 0.062462 | 0.0 | 0.14 Output | 6.8332e-05 | 6.8332e-05 | 6.8332e-05 | 0.0 | 0.00 Modify | 0.28655 | 0.28655 | 0.28655 | 0.0 | 0.66 Other | | 0.03979 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406406.0 ave 406406 max 406406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406406 Ave neighs/atom = 101.60150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400014136329, Press = 0.0307177616919028 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22670.58 -22670.58 -22831.859 -22831.859 312.00517 312.00517 55244.261 55244.261 843.77131 843.77131 57000 -22673.403 -22673.403 -22833.594 -22833.594 309.89936 309.89936 55272.505 55272.505 -609.26314 -609.26314 Loop time of 44.2972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.305 hours/ns, 22.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.906 | 43.906 | 43.906 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063195 | 0.063195 | 0.063195 | 0.0 | 0.14 Output | 0.00010389 | 0.00010389 | 0.00010389 | 0.0 | 0.00 Modify | 0.28766 | 0.28766 | 0.28766 | 0.0 | 0.65 Other | | 0.04074 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406570.0 ave 406570 max 406570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406570 Ave neighs/atom = 101.64250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380540251278, Press = -0.6285898173554 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22673.403 -22673.403 -22833.594 -22833.594 309.89936 309.89936 55272.505 55272.505 -609.26314 -609.26314 58000 -22668.894 -22668.894 -22832.174 -22832.174 315.87675 315.87675 55282.064 55282.064 -986.46439 -986.46439 Loop time of 44.3142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.309 hours/ns, 22.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.922 | 43.922 | 43.922 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062666 | 0.062666 | 0.062666 | 0.0 | 0.14 Output | 6.9002e-05 | 6.9002e-05 | 6.9002e-05 | 0.0 | 0.00 Modify | 0.28849 | 0.28849 | 0.28849 | 0.0 | 0.65 Other | | 0.04117 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406257.0 ave 406257 max 406257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406257 Ave neighs/atom = 101.56425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.371854845173, Press = 0.31227338604303 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22668.894 -22668.894 -22832.174 -22832.174 315.87675 315.87675 55282.064 55282.064 -986.46439 -986.46439 59000 -22675.409 -22675.409 -22834.088 -22834.088 306.97551 306.97551 55291.162 55291.162 -1475.3577 -1475.3577 Loop time of 44.2845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.301 hours/ns, 22.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.892 | 43.892 | 43.892 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062631 | 0.062631 | 0.062631 | 0.0 | 0.14 Output | 7.0077e-05 | 7.0077e-05 | 7.0077e-05 | 0.0 | 0.00 Modify | 0.28862 | 0.28862 | 0.28862 | 0.0 | 0.65 Other | | 0.04131 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406524.0 ave 406524 max 406524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406524 Ave neighs/atom = 101.63100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385972196522, Press = 0.913918351435722 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22675.409 -22675.409 -22834.088 -22834.088 306.97551 306.97551 55291.162 55291.162 -1475.3577 -1475.3577 60000 -22669.308 -22669.308 -22833.217 -22833.217 317.09334 317.09334 55278.813 55278.813 -917.51226 -917.51226 Loop time of 44.2625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.295 hours/ns, 22.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.872 | 43.872 | 43.872 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062495 | 0.062495 | 0.062495 | 0.0 | 0.14 Output | 9.2295e-05 | 9.2295e-05 | 9.2295e-05 | 0.0 | 0.00 Modify | 0.28773 | 0.28773 | 0.28773 | 0.0 | 0.65 Other | | 0.04048 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406162.0 ave 406162 max 406162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406162 Ave neighs/atom = 101.54050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382924462505, Press = 1.14829277721114 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22669.308 -22669.308 -22833.217 -22833.217 317.09334 317.09334 55278.813 55278.813 -917.51226 -917.51226 61000 -22673.016 -22673.016 -22835.68 -22835.68 314.68391 314.68391 55239.876 55239.876 686.79247 686.79247 Loop time of 44.2049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.279 hours/ns, 22.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.814 | 43.814 | 43.814 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062807 | 0.062807 | 0.062807 | 0.0 | 0.14 Output | 6.8946e-05 | 6.8946e-05 | 6.8946e-05 | 0.0 | 0.00 Modify | 0.2879 | 0.2879 | 0.2879 | 0.0 | 0.65 Other | | 0.04052 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406321.0 ave 406321 max 406321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406321 Ave neighs/atom = 101.58025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366175593383, Press = 0.833369680873454 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22673.016 -22673.016 -22835.68 -22835.68 314.68391 314.68391 55239.876 55239.876 686.79247 686.79247 62000 -22666.373 -22666.373 -22834.624 -22834.624 325.49296 325.49296 55265.494 55265.494 -236.2805 -236.2805 Loop time of 43.7772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.160 hours/ns, 22.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.386 | 43.386 | 43.386 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062762 | 0.062762 | 0.062762 | 0.0 | 0.14 Output | 9.2135e-05 | 9.2135e-05 | 9.2135e-05 | 0.0 | 0.00 Modify | 0.28764 | 0.28764 | 0.28764 | 0.0 | 0.66 Other | | 0.04024 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406421.0 ave 406421 max 406421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406421 Ave neighs/atom = 101.60525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396880246182, Press = 0.491126692703107 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22666.373 -22666.373 -22834.624 -22834.624 325.49296 325.49296 55265.494 55265.494 -236.2805 -236.2805 63000 -22672.409 -22672.409 -22835.462 -22835.462 315.43572 315.43572 55281.021 55281.021 -1123.9808 -1123.9808 Loop time of 43.7795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.161 hours/ns, 22.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.387 | 43.387 | 43.387 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062489 | 0.062489 | 0.062489 | 0.0 | 0.14 Output | 6.878e-05 | 6.878e-05 | 6.878e-05 | 0.0 | 0.00 Modify | 0.28901 | 0.28901 | 0.28901 | 0.0 | 0.66 Other | | 0.04107 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406325.0 ave 406325 max 406325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406325 Ave neighs/atom = 101.58125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399273141793, Press = 0.561284065344055 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22672.409 -22672.409 -22835.462 -22835.462 315.43572 315.43572 55281.021 55281.021 -1123.9808 -1123.9808 64000 -22677.549 -22677.549 -22836.013 -22836.013 306.55943 306.55943 55309.168 55309.168 -2585.0375 -2585.0375 Loop time of 43.9431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.206 hours/ns, 22.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.552 | 43.552 | 43.552 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062599 | 0.062599 | 0.062599 | 0.0 | 0.14 Output | 6.8838e-05 | 6.8838e-05 | 6.8838e-05 | 0.0 | 0.00 Modify | 0.28807 | 0.28807 | 0.28807 | 0.0 | 0.66 Other | | 0.04064 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406044.0 ave 406044 max 406044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406044 Ave neighs/atom = 101.51100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385079359964, Press = 1.21836405415317 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22677.549 -22677.549 -22836.013 -22836.013 306.55943 306.55943 55309.168 55309.168 -2585.0375 -2585.0375 65000 -22669.31 -22669.31 -22832.677 -22832.677 316.04539 316.04539 55265.383 55265.383 -174.01781 -174.01781 Loop time of 44.5994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.389 hours/ns, 22.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.202 | 44.202 | 44.202 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063292 | 0.063292 | 0.063292 | 0.0 | 0.14 Output | 9.4832e-05 | 9.4832e-05 | 9.4832e-05 | 0.0 | 0.00 Modify | 0.29255 | 0.29255 | 0.29255 | 0.0 | 0.66 Other | | 0.04159 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405884.0 ave 405884 max 405884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405884 Ave neighs/atom = 101.47100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368053094529, Press = 1.26789690254277 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22669.31 -22669.31 -22832.677 -22832.677 316.04539 316.04539 55265.383 55265.383 -174.01781 -174.01781 66000 -22673.098 -22673.098 -22833.972 -22833.972 311.22156 311.22156 55228.557 55228.557 1243.9973 1243.9973 Loop time of 44.2169 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.282 hours/ns, 22.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.825 | 43.825 | 43.825 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062836 | 0.062836 | 0.062836 | 0.0 | 0.14 Output | 6.9166e-05 | 6.9166e-05 | 6.9166e-05 | 0.0 | 0.00 Modify | 0.28823 | 0.28823 | 0.28823 | 0.0 | 0.65 Other | | 0.04073 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406291.0 ave 406291 max 406291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406291 Ave neighs/atom = 101.57275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379880318098, Press = 1.22570544452501 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22673.098 -22673.098 -22833.972 -22833.972 311.22156 311.22156 55228.557 55228.557 1243.9973 1243.9973 67000 -22671.157 -22671.157 -22832.343 -22832.343 311.82526 311.82526 55234.431 55234.431 1205.9899 1205.9899 Loop time of 44.0091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.963 ns/day, 12.225 hours/ns, 22.723 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.618 | 43.618 | 43.618 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062645 | 0.062645 | 0.062645 | 0.0 | 0.14 Output | 6.9439e-05 | 6.9439e-05 | 6.9439e-05 | 0.0 | 0.00 Modify | 0.28789 | 0.28789 | 0.28789 | 0.0 | 0.65 Other | | 0.04039 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406756.0 ave 406756 max 406756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406756 Ave neighs/atom = 101.68900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40377088042, Press = 0.786089105728581 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22671.157 -22671.157 -22832.343 -22832.343 311.82526 311.82526 55234.431 55234.431 1205.9899 1205.9899 68000 -22675.086 -22675.086 -22835.313 -22835.313 309.97043 309.97043 55255.946 55255.946 -73.911633 -73.911633 Loop time of 43.9524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.561 | 43.561 | 43.561 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062387 | 0.062387 | 0.062387 | 0.0 | 0.14 Output | 9.4898e-05 | 9.4898e-05 | 9.4898e-05 | 0.0 | 0.00 Modify | 0.28823 | 0.28823 | 0.28823 | 0.0 | 0.66 Other | | 0.04068 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406713.0 ave 406713 max 406713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406713 Ave neighs/atom = 101.67825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4240206046, Press = 0.815540217214999 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22675.086 -22675.086 -22835.313 -22835.313 309.97043 309.97043 55255.946 55255.946 -73.911633 -73.911633 69000 -22668.573 -22668.573 -22832.457 -22832.457 317.04439 317.04439 55269.191 55269.191 -373.19998 -373.19998 Loop time of 44.2108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.281 hours/ns, 22.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.815 | 43.815 | 43.815 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06282 | 0.06282 | 0.06282 | 0.0 | 0.14 Output | 6.8172e-05 | 6.8172e-05 | 6.8172e-05 | 0.0 | 0.00 Modify | 0.29011 | 0.29011 | 0.29011 | 0.0 | 0.66 Other | | 0.04246 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406434.0 ave 406434 max 406434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406434 Ave neighs/atom = 101.60850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.433042513754, Press = 0.671529264889 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22668.573 -22668.573 -22832.457 -22832.457 317.04439 317.04439 55269.191 55269.191 -373.19998 -373.19998 70000 -22673.518 -22673.518 -22836.912 -22836.912 316.09655 316.09655 55264.003 55264.003 -576.0888 -576.0888 Loop time of 44.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.344 hours/ns, 22.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.037 | 44.037 | 44.037 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062759 | 0.062759 | 0.062759 | 0.0 | 0.14 Output | 8.0343e-05 | 8.0343e-05 | 8.0343e-05 | 0.0 | 0.00 Modify | 0.29322 | 0.29322 | 0.29322 | 0.0 | 0.66 Other | | 0.04532 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406342.0 ave 406342 max 406342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406342 Ave neighs/atom = 101.58550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.416926803496, Press = 0.621866743057923 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22673.518 -22673.518 -22836.912 -22836.912 316.09655 316.09655 55264.003 55264.003 -576.0888 -576.0888 71000 -22670.282 -22670.282 -22832.358 -22832.358 313.54712 313.54712 55252.918 55252.918 358.74094 358.74094 Loop time of 44.2234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.832 | 43.832 | 43.832 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06263 | 0.06263 | 0.06263 | 0.0 | 0.14 Output | 8.9224e-05 | 8.9224e-05 | 8.9224e-05 | 0.0 | 0.00 Modify | 0.28832 | 0.28832 | 0.28832 | 0.0 | 0.65 Other | | 0.0406 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406208.0 ave 406208 max 406208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406208 Ave neighs/atom = 101.55200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.434686208704, Press = 0.904059388786262 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22670.282 -22670.282 -22832.358 -22832.358 313.54712 313.54712 55252.918 55252.918 358.74094 358.74094 72000 -22674.74 -22674.74 -22835.499 -22835.499 311.00001 311.00001 55237.412 55237.412 750.11849 750.11849 Loop time of 44.275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.299 hours/ns, 22.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.885 | 43.885 | 43.885 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062741 | 0.062741 | 0.062741 | 0.0 | 0.14 Output | 9.7197e-05 | 9.7197e-05 | 9.7197e-05 | 0.0 | 0.00 Modify | 0.28738 | 0.28738 | 0.28738 | 0.0 | 0.65 Other | | 0.04017 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406516.0 ave 406516 max 406516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406516 Ave neighs/atom = 101.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429610635108, Press = 0.616866652697957 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22674.74 -22674.74 -22835.499 -22835.499 311.00001 311.00001 55237.412 55237.412 750.11849 750.11849 73000 -22671.415 -22671.415 -22834.531 -22834.531 315.55886 315.55886 55257.906 55257.906 -116.93272 -116.93272 Loop time of 44.1477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.263 hours/ns, 22.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.757 | 43.757 | 43.757 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062603 | 0.062603 | 0.062603 | 0.0 | 0.14 Output | 9.7405e-05 | 9.7405e-05 | 9.7405e-05 | 0.0 | 0.00 Modify | 0.28774 | 0.28774 | 0.28774 | 0.0 | 0.65 Other | | 0.04068 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406554.0 ave 406554 max 406554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406554 Ave neighs/atom = 101.63850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422118651112, Press = 0.314676864745247 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22671.415 -22671.415 -22834.531 -22834.531 315.55886 315.55886 55257.906 55257.906 -116.93272 -116.93272 74000 -22672.187 -22672.187 -22834.669 -22834.669 314.3331 314.3331 55293.893 55293.893 -1741.4208 -1741.4208 Loop time of 43.9515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.559 | 43.559 | 43.559 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062863 | 0.062863 | 0.062863 | 0.0 | 0.14 Output | 9.3991e-05 | 9.3991e-05 | 9.3991e-05 | 0.0 | 0.00 Modify | 0.28883 | 0.28883 | 0.28883 | 0.0 | 0.66 Other | | 0.04092 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406516.0 ave 406516 max 406516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406516 Ave neighs/atom = 101.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409620336066, Press = 0.251368405998908 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22672.187 -22672.187 -22834.669 -22834.669 314.3331 314.3331 55293.893 55293.893 -1741.4208 -1741.4208 75000 -22672.406 -22672.406 -22834.429 -22834.429 313.4446 313.4446 55297.759 55297.759 -1911.9875 -1911.9875 Loop time of 43.7941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.165 hours/ns, 22.834 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.403 | 43.403 | 43.403 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06277 | 0.06277 | 0.06277 | 0.0 | 0.14 Output | 6.9009e-05 | 6.9009e-05 | 6.9009e-05 | 0.0 | 0.00 Modify | 0.28786 | 0.28786 | 0.28786 | 0.0 | 0.66 Other | | 0.04065 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406327.0 ave 406327 max 406327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406327 Ave neighs/atom = 101.58175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41737401656, Press = 0.639380350169829 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22672.406 -22672.406 -22834.429 -22834.429 313.4446 313.4446 55297.759 55297.759 -1911.9875 -1911.9875 76000 -22672.109 -22672.109 -22831.044 -22831.044 307.47073 307.47073 55270.816 55270.816 -425.30753 -425.30753 Loop time of 44.4363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.343 hours/ns, 22.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.044 | 44.044 | 44.044 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062837 | 0.062837 | 0.062837 | 0.0 | 0.14 Output | 6.8649e-05 | 6.8649e-05 | 6.8649e-05 | 0.0 | 0.00 Modify | 0.28878 | 0.28878 | 0.28878 | 0.0 | 0.65 Other | | 0.04104 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406228.0 ave 406228 max 406228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406228 Ave neighs/atom = 101.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40664551262, Press = 0.921900595652149 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22672.109 -22672.109 -22831.044 -22831.044 307.47073 307.47073 55270.816 55270.816 -425.30753 -425.30753 77000 -22672.521 -22672.521 -22833.203 -22833.203 310.84858 310.84858 55184.258 55184.258 3500.1649 3500.1649 Loop time of 44.1978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.277 hours/ns, 22.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.809 | 43.809 | 43.809 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062724 | 0.062724 | 0.062724 | 0.0 | 0.14 Output | 9.4428e-05 | 9.4428e-05 | 9.4428e-05 | 0.0 | 0.00 Modify | 0.28658 | 0.28658 | 0.28658 | 0.0 | 0.65 Other | | 0.03964 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406386.0 ave 406386 max 406386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406386 Ave neighs/atom = 101.59650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.389625168027, Press = 1.09383978824776 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22672.521 -22672.521 -22833.203 -22833.203 310.84858 310.84858 55184.258 55184.258 3500.1649 3500.1649 78000 -22667.799 -22667.799 -22832.682 -22832.682 318.97685 318.97685 55205.852 55205.852 2593.657 2593.657 Loop time of 44.3733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.326 hours/ns, 22.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.982 | 43.982 | 43.982 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062826 | 0.062826 | 0.062826 | 0.0 | 0.14 Output | 6.8733e-05 | 6.8733e-05 | 6.8733e-05 | 0.0 | 0.00 Modify | 0.28759 | 0.28759 | 0.28759 | 0.0 | 0.65 Other | | 0.04051 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407084.0 ave 407084 max 407084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407084 Ave neighs/atom = 101.77100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368886747233, Press = 0.283581792667447 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22667.799 -22667.799 -22832.682 -22832.682 318.97685 318.97685 55205.852 55205.852 2593.657 2593.657 79000 -22674.091 -22674.091 -22835.677 -22835.677 312.59935 312.59935 55243.701 55243.701 498.82713 498.82713 Loop time of 43.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.068 hours/ns, 23.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.054 | 43.054 | 43.054 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062923 | 0.062923 | 0.062923 | 0.0 | 0.14 Output | 6.9387e-05 | 6.9387e-05 | 6.9387e-05 | 0.0 | 0.00 Modify | 0.28827 | 0.28827 | 0.28827 | 0.0 | 0.66 Other | | 0.0409 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406926.0 ave 406926 max 406926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406926 Ave neighs/atom = 101.73150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378695056216, Press = -0.0187313292349099 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22674.091 -22674.091 -22835.677 -22835.677 312.59935 312.59935 55243.701 55243.701 498.82713 498.82713 80000 -22669.564 -22669.564 -22834.094 -22834.094 318.29505 318.29505 55280.91 55280.91 -940.57057 -940.57057 Loop time of 43.4757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.077 hours/ns, 23.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.085 | 43.085 | 43.085 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062697 | 0.062697 | 0.062697 | 0.0 | 0.14 Output | 9.1279e-05 | 9.1279e-05 | 9.1279e-05 | 0.0 | 0.00 Modify | 0.28745 | 0.28745 | 0.28745 | 0.0 | 0.66 Other | | 0.04065 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406530.0 ave 406530 max 406530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406530 Ave neighs/atom = 101.63250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405472265753, Press = 0.295559028113904 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22669.564 -22669.564 -22834.094 -22834.094 318.29505 318.29505 55280.91 55280.91 -940.57057 -940.57057 81000 -22675.553 -22675.553 -22836.468 -22836.468 311.30107 311.30107 55283.376 55283.376 -1458.0191 -1458.0191 Loop time of 43.378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.992 ns/day, 12.049 hours/ns, 23.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.989 | 42.989 | 42.989 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062529 | 0.062529 | 0.062529 | 0.0 | 0.14 Output | 6.8848e-05 | 6.8848e-05 | 6.8848e-05 | 0.0 | 0.00 Modify | 0.28651 | 0.28651 | 0.28651 | 0.0 | 0.66 Other | | 0.03979 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406095.0 ave 406095 max 406095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406095 Ave neighs/atom = 101.52375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396263378494, Press = 0.254830334255013 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -22675.553 -22675.553 -22836.468 -22836.468 311.30107 311.30107 55283.376 55283.376 -1458.0191 -1458.0191 82000 -22672.031 -22672.031 -22831.172 -22831.172 307.86952 307.86952 55256.477 55256.477 317.4112 317.4112 Loop time of 43.6896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.136 hours/ns, 22.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.301 | 43.301 | 43.301 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0622 | 0.0622 | 0.0622 | 0.0 | 0.14 Output | 8.718e-05 | 8.718e-05 | 8.718e-05 | 0.0 | 0.00 Modify | 0.28662 | 0.28662 | 0.28662 | 0.0 | 0.66 Other | | 0.03975 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406146.0 ave 406146 max 406146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406146 Ave neighs/atom = 101.53650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39289249999, Press = 0.860037968536246 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -22672.031 -22672.031 -22831.172 -22831.172 307.86952 307.86952 55256.477 55256.477 317.4112 317.4112 83000 -22673.964 -22673.964 -22833.208 -22833.208 308.06988 308.06988 55178.99 55178.99 3633.8841 3633.8841 Loop time of 43.4593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.072 hours/ns, 23.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.069 | 43.069 | 43.069 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062939 | 0.062939 | 0.062939 | 0.0 | 0.14 Output | 9.6927e-05 | 9.6927e-05 | 9.6927e-05 | 0.0 | 0.00 Modify | 0.28707 | 0.28707 | 0.28707 | 0.0 | 0.66 Other | | 0.04032 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406519.0 ave 406519 max 406519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406519 Ave neighs/atom = 101.62975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393592388855, Press = 1.3205836071341 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -22673.964 -22673.964 -22833.208 -22833.208 308.06988 308.06988 55178.99 55178.99 3633.8841 3633.8841 84000 -22669.934 -22669.934 -22833.056 -22833.056 315.57033 315.57033 55229.497 55229.497 1406.5488 1406.5488 Loop time of 43.5135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.986 ns/day, 12.087 hours/ns, 22.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.121 | 43.121 | 43.121 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062687 | 0.062687 | 0.062687 | 0.0 | 0.14 Output | 6.7164e-05 | 6.7164e-05 | 6.7164e-05 | 0.0 | 0.00 Modify | 0.28883 | 0.28883 | 0.28883 | 0.0 | 0.66 Other | | 0.04107 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407090.0 ave 407090 max 407090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407090 Ave neighs/atom = 101.77250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384255161551, Press = 0.333972930988038 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -22669.934 -22669.934 -22833.056 -22833.056 315.57033 315.57033 55229.497 55229.497 1406.5488 1406.5488 85000 -22674.7 -22674.7 -22835.637 -22835.637 311.34315 311.34315 55235.635 55235.635 881.70745 881.70745 Loop time of 43.5554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.984 ns/day, 12.099 hours/ns, 22.959 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.163 | 43.163 | 43.163 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062919 | 0.062919 | 0.062919 | 0.0 | 0.14 Output | 9.2965e-05 | 9.2965e-05 | 9.2965e-05 | 0.0 | 0.00 Modify | 0.2884 | 0.2884 | 0.2884 | 0.0 | 0.66 Other | | 0.04052 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406802.0 ave 406802 max 406802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406802 Ave neighs/atom = 101.70050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360327268746, Press = 0.200558310509105 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -22674.7 -22674.7 -22835.637 -22835.637 311.34315 311.34315 55235.635 55235.635 881.70745 881.70745 86000 -22669.137 -22669.137 -22829.595 -22829.595 310.41758 310.41758 55265.922 55265.922 25.928855 25.928855 Loop time of 43.9035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.195 hours/ns, 22.777 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.511 | 43.511 | 43.511 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062556 | 0.062556 | 0.062556 | 0.0 | 0.14 Output | 6.8229e-05 | 6.8229e-05 | 6.8229e-05 | 0.0 | 0.00 Modify | 0.28871 | 0.28871 | 0.28871 | 0.0 | 0.66 Other | | 0.04079 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406486.0 ave 406486 max 406486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406486 Ave neighs/atom = 101.62150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352738643524, Press = 0.123236938713835 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -22669.137 -22669.137 -22829.595 -22829.595 310.41758 310.41758 55265.922 55265.922 25.928855 25.928855 87000 -22676.891 -22676.891 -22837.975 -22837.975 311.62841 311.62841 55299.574 55299.574 -2392.0938 -2392.0938 Loop time of 44.5588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.939 ns/day, 12.377 hours/ns, 22.442 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.163 | 44.163 | 44.163 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063253 | 0.063253 | 0.063253 | 0.0 | 0.14 Output | 6.9271e-05 | 6.9271e-05 | 6.9271e-05 | 0.0 | 0.00 Modify | 0.29164 | 0.29164 | 0.29164 | 0.0 | 0.65 Other | | 0.04116 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406507.0 ave 406507 max 406507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406507 Ave neighs/atom = 101.62675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.331486826585, Press = 0.281339663441584 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -22676.891 -22676.891 -22837.975 -22837.975 311.62841 311.62841 55299.574 55299.574 -2392.0938 -2392.0938 88000 -22672.053 -22672.053 -22834.518 -22834.518 314.29971 314.29971 55309.678 55309.678 -2433.2066 -2433.2066 Loop time of 44.1171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.725 | 43.725 | 43.725 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062671 | 0.062671 | 0.062671 | 0.0 | 0.14 Output | 9.3812e-05 | 9.3812e-05 | 9.3812e-05 | 0.0 | 0.00 Modify | 0.28848 | 0.28848 | 0.28848 | 0.0 | 0.65 Other | | 0.04086 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405926.0 ave 405926 max 405926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405926 Ave neighs/atom = 101.48150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.322784757535, Press = 1.47575857433093 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -22672.053 -22672.053 -22834.518 -22834.518 314.29971 314.29971 55309.678 55309.678 -2433.2066 -2433.2066 89000 -22675.573 -22675.573 -22836.526 -22836.526 311.37432 311.37432 55247.843 55247.843 356.72891 356.72891 Loop time of 43.9575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.210 hours/ns, 22.749 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.565 | 43.565 | 43.565 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062888 | 0.062888 | 0.062888 | 0.0 | 0.14 Output | 6.9028e-05 | 6.9028e-05 | 6.9028e-05 | 0.0 | 0.00 Modify | 0.28869 | 0.28869 | 0.28869 | 0.0 | 0.66 Other | | 0.04108 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405876.0 ave 405876 max 405876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405876 Ave neighs/atom = 101.46900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.310002362689, Press = 0.902934884020907 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -22675.573 -22675.573 -22836.526 -22836.526 311.37432 311.37432 55247.843 55247.843 356.72891 356.72891 90000 -22668.945 -22668.945 -22833.737 -22833.737 318.80215 318.80215 55235.859 55235.859 1202.1461 1202.1461 Loop time of 43.8698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.969 ns/day, 12.186 hours/ns, 22.795 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.477 | 43.477 | 43.477 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06308 | 0.06308 | 0.06308 | 0.0 | 0.14 Output | 6.8061e-05 | 6.8061e-05 | 6.8061e-05 | 0.0 | 0.00 Modify | 0.28851 | 0.28851 | 0.28851 | 0.0 | 0.66 Other | | 0.04097 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406268.0 ave 406268 max 406268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406268 Ave neighs/atom = 101.56700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.304071747941, Press = 0.53553658540214 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -22668.945 -22668.945 -22833.737 -22833.737 318.80215 318.80215 55235.859 55235.859 1202.1461 1202.1461 91000 -22676.652 -22676.652 -22835.371 -22835.371 307.05217 307.05217 55234.703 55234.703 825.4903 825.4903 Loop time of 43.9883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.219 hours/ns, 22.733 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.597 | 43.597 | 43.597 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062752 | 0.062752 | 0.062752 | 0.0 | 0.14 Output | 9.0733e-05 | 9.0733e-05 | 9.0733e-05 | 0.0 | 0.00 Modify | 0.28806 | 0.28806 | 0.28806 | 0.0 | 0.65 Other | | 0.0406 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406501.0 ave 406501 max 406501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406501 Ave neighs/atom = 101.62525 Neighbor list builds = 0 Dangerous builds = 0 55258.3773713979 LAMMPS calculation completed