LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.08 4.08 4.08 Created orthogonal box = (0 0 0) to (40.8 40.8 40.8) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000504017 secs Initial system volume: 67917.3122827778 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11227.791 -11227.791 -11400 -11400 333.15 333.15 67917.312 67917.312 2708.2833 2708.2833 1000 -11092.448 -11092.448 -11261.531 -11261.531 327.10175 327.10175 68565.087 68565.087 26.359232 26.359232 Loop time of 309.689 on 1 procs for 1000 steps with 4000 atoms Performance: 0.279 ns/day, 86.025 hours/ns, 3.229 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.98 | 308.98 | 308.98 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54103 | 0.54103 | 0.54103 | 0.0 | 0.17 Other | | 0.051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280000 ave 280000 max 280000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11092.448 -11092.448 -11261.531 -11261.531 327.10175 327.10175 68565.087 68565.087 26.359232 26.359232 2000 -11081.04 -11081.04 -11254.938 -11254.938 336.41733 336.41733 68603.865 68603.865 -253.32089 -253.32089 Loop time of 301.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.286 ns/day, 83.805 hours/ns, 3.315 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.9 | 300.9 | 300.9 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10668 | 0.10668 | 0.10668 | 0.0 | 0.04 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.64404 | 0.64404 | 0.64404 | 0.0 | 0.21 Other | | 0.05078 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274426 ave 274426 max 274426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548774 ave 548774 max 548774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548774 Ave neighs/atom = 137.194 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) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11097.466 -11097.466 -11264.823 -11264.823 323.76387 323.76387 68572.266 68572.266 -107.4279 -107.4279 3000 -11098.742 -11098.742 -11264.41 -11264.41 320.49683 320.49683 68504.714 68504.714 760.6278 760.6278 Loop time of 246.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.506 hours/ns, 4.055 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.77 | 245.77 | 245.77 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16592 | 0.16592 | 0.16592 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59985 | 0.59985 | 0.59985 | 0.0 | 0.24 Other | | 0.0904 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274432 ave 274432 max 274432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548864 ave 548864 max 548864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548864 Ave neighs/atom = 137.216 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) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11098.742 -11098.742 -11264.41 -11264.41 320.49683 320.49683 68504.714 68504.714 760.6278 760.6278 4000 -11106.58 -11106.58 -11264.941 -11264.941 306.36066 306.36066 68538.156 68538.156 87.887298 87.887298 Loop time of 203.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.592 hours/ns, 4.908 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.16 | 203.16 | 203.16 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10649 | 0.10649 | 0.10649 | 0.0 | 0.05 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.42345 | 0.42345 | 0.42345 | 0.0 | 0.21 Other | | 0.04017 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274594 ave 274594 max 274594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549188 ave 549188 max 549188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549188 Ave neighs/atom = 137.297 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) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11106.58 -11106.58 -11264.941 -11264.941 306.36066 306.36066 68538.156 68538.156 87.887298 87.887298 5000 -11105.051 -11105.051 -11265.086 -11265.086 309.59907 309.59907 68534.293 68534.293 36.340407 36.340407 Loop time of 184.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.159 hours/ns, 5.430 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.7 | 183.7 | 183.7 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045398 | 0.045398 | 0.045398 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41031 | 0.41031 | 0.41031 | 0.0 | 0.22 Other | | 0.02016 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274490 ave 274490 max 274490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548980 ave 548980 max 548980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548980 Ave neighs/atom = 137.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 309.023415621494, Press = 376.763748511371 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11105.051 -11105.051 -11265.086 -11265.086 309.59907 309.59907 68534.293 68534.293 36.340407 36.340407 6000 -11104.666 -11104.666 -11268.277 -11268.277 316.51684 316.51684 68534.299 68534.299 -40.530386 -40.530386 Loop time of 168.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.512 ns/day, 46.909 hours/ns, 5.922 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.25 | 168.25 | 168.25 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40318 | 0.40318 | 0.40318 | 0.0 | 0.24 Other | | 0.09174 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274559 ave 274559 max 274559 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549118 ave 549118 max 549118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549118 Ave neighs/atom = 137.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069293920129, Press = 23.0612889888415 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11104.666 -11104.666 -11268.277 -11268.277 316.51684 316.51684 68534.299 68534.299 -40.530386 -40.530386 7000 -11098.658 -11098.658 -11262.285 -11262.285 316.54834 316.54834 68509.756 68509.756 596.97437 596.97437 Loop time of 160.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.538 ns/day, 44.597 hours/ns, 6.229 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.05 | 160.05 | 160.05 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085431 | 0.085431 | 0.085431 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3564 | 0.3564 | 0.3564 | 0.0 | 0.22 Other | | 0.06029 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274525 ave 274525 max 274525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549050 ave 549050 max 549050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549050 Ave neighs/atom = 137.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.045495586035, Press = 20.4614181054861 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11098.658 -11098.658 -11262.285 -11262.285 316.54834 316.54834 68509.756 68509.756 596.97437 596.97437 8000 -11102.305 -11102.305 -11263.936 -11263.936 312.68702 312.68702 68576.293 68576.293 -457.59751 -457.59751 Loop time of 163.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.396 hours/ns, 6.119 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.9 | 162.9 | 162.9 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085089 | 0.085089 | 0.085089 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38665 | 0.38665 | 0.38665 | 0.0 | 0.24 Other | | 0.05025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274559 ave 274559 max 274559 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549118 ave 549118 max 549118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549118 Ave neighs/atom = 137.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927248571657, Press = -9.28442874109277 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11102.305 -11102.305 -11263.936 -11263.936 312.68702 312.68702 68576.293 68576.293 -457.59751 -457.59751 9000 -11102.883 -11102.883 -11264.143 -11264.143 311.96909 311.96909 68436.038 68436.038 1549.8279 1549.8279 Loop time of 259.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.334 ns/day, 71.952 hours/ns, 3.861 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.06 | 258.06 | 258.06 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20691 | 0.20691 | 0.20691 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.68353 | 0.68353 | 0.68353 | 0.0 | 0.26 Other | | 0.07201 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274443 ave 274443 max 274443 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548886 ave 548886 max 548886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548886 Ave neighs/atom = 137.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964947711865, Press = 10.2693673915022 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal TeTemp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11119.783 -11119.783 -11271.171 -11271.171 292.87123 292.87123 68539.362 68539.362 -200.45961 -200.45961 10000 -11117.491 -11117.491 -11271.34 -11271.34 297.63047 297.63047 68594.902 68594.902 -838.20664 -838.20664 Loop time of 257.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.336 ns/day, 71.457 hours/ns, 3.887 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.3 | 256.3 | 256.3 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26178 | 0.26178 | 0.26178 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.63296 | 0.63296 | 0.63296 | 0.0 | 0.25 Other | | 0.05124 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274538 ave 274538 max 274538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549076 ave 549076 max 549076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549076 Ave neighs/atom = 137.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.088122032177, Press = 5.72617647873676 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11117.491 -11117.491 -11271.34 -11271.34 297.63047 297.63047 68594.902 68594.902 -838.20664 -838.20664 11000 -11116.234 -11116.234 -11270.126 -11270.126 297.7152 297.7152 68557.036 68557.036 -297.26421 -297.26421 Loop time of 236.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.722 hours/ns, 4.227 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.57 | 235.57 | 235.57 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25193 | 0.25193 | 0.25193 | 0.0 | 0.11 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.67194 | 0.67194 | 0.67194 | 0.0 | 0.28 Other | | 0.1012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274410 ave 274410 max 274410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548820 ave 548820 max 548820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548820 Ave neighs/atom = 137.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.167795639409, Press = 1.62507608364558 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11116.234 -11116.234 -11270.126 -11270.126 297.7152 297.7152 68557.036 68557.036 -297.26421 -297.26421 12000 -11120.18 -11120.18 -11271.064 -11271.064 291.89578 291.89578 68533.806 68533.806 -24.730378 -24.730378 Loop time of 224.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.335 hours/ns, 4.456 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.74 | 1.5 | 221.5 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097443 | 0.097443 | 0.097443 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.52076 | 0.52076 | 0.52076 | 0.0 | 0.23 Other | | 0.04104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274558 ave 274558 max 274558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549116 ave 549116 max 549116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549116 Ave neighs/atom = 137.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.088455800315, Press = 0.906699542395644 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11103.451 -11103.451 -11265.247 -11265.247 313.00438 313.00438 68601.778 68601.778 -833.87291 -833.87291 13000 -11098.987 -11098.987 -11262.752 -11262.752 316.81419 316.81419 68518.175 68518.175 515.39876 515.39876 Loop time of 190.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 53.012 hours/ns, 5.240 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.21 | 190.21 | 190.21 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18815 | 0.18815 | 0.18815 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38131 | 0.38131 | 0.38131 | 0.0 | 0.20 Other | | 0.06106 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274470 ave 274470 max 274470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548940 ave 548940 max 548940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548940 Ave neighs/atom = 137.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.092299102428, Press = 2.8415307831688 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11098.987 -11098.987 -11262.752 -11262.752 316.81419 316.81419 68518.175 68518.175 515.39876 515.39876 14000 -11104.449 -11104.449 -11264.956 -11264.956 310.5116 310.5116 68588.76 68588.76 -788.0338 -788.0338 Loop time of 163.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.528 ns/day, 45.452 hours/ns, 6.111 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.06 | 163.06 | 163.06 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10779 | 0.10779 | 0.10779 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43762 | 0.43762 | 0.43762 | 0.0 | 0.27 Other | | 0.02198 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274583 ave 274583 max 274583 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549166 ave 549166 max 549166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549166 Ave neighs/atom = 137.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.255660407791, Press = 2.21861407643624 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11104.449 -11104.449 -11264.956 -11264.956 310.5116 310.5116 68588.76 68588.76 -788.0338 -788.0338 15000 -11107.291 -11107.291 -11267.287 -11267.287 309.52297 309.52297 68471.502 68471.502 856.1498 856.1498 Loop time of 168.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.513 ns/day, 46.767 hours/ns, 5.940 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.7 | 167.7 | 167.7 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47228 | 0.47228 | 0.47228 | 0.0 | 0.28 Other | | 0.06104 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274503 ave 274503 max 274503 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549006 ave 549006 max 549006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549006 Ave neighs/atom = 137.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.246665325416, Press = 2.53944001028615 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11107.291 -11107.291 -11267.287 -11267.287 309.52297 309.52297 68471.502 68471.502 856.1498 856.1498 16000 -11101.22 -11101.22 -11263.345 -11263.345 313.6416 313.6416 68560.638 68560.638 -310.69298 -310.69298 Loop time of 171.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.504 ns/day, 47.612 hours/ns, 5.834 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.8 | 170.8 | 170.8 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11767 | 0.11767 | 0.11767 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40417 | 0.40417 | 0.40417 | 0.0 | 0.24 Other | | 0.08127 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274600 ave 274600 max 274600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549200 ave 549200 max 549200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549200 Ave neighs/atom = 137.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.212036034906, Press = 0.853400007957769 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11101.22 -11101.22 -11263.345 -11263.345 313.6416 313.6416 68560.638 68560.638 -310.69298 -310.69298 17000 -11101.949 -11101.949 -11262.397 -11262.397 310.39762 310.39762 68578.235 68578.235 -453.73344 -453.73344 Loop time of 188.47935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.464 ns/day, 51.760 hours/ns, 5.367 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.67 | 185.67 | 185.67 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087814 | 0.087814 | 0.087814 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48586 | 0.48586 | 0.48586 | 0.0 | 0.26 Other | | 0.09528 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274603 ave 274603 max 274603 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549206 ave 549206 max 549206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549206 Ave neighs/atom = 137.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.489480473131, Press = -1.16776005405443 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11124.922 -11124.922 -11271.82 -11271.82 284.18399 284.18399 68611.747 68611.747 -1221.0945 -1221.0945 18000 -11117.038 -11117.038 -11269.765 -11269.765 295.46038 295.46038 68509.033 68509.033 428.8487 428.8487 Loop time of 176.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.489 ns/day, 49.066 hours/ns, 5.661 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.14 | 176.14 | 176.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33153 | 0.33153 | 0.33153 | 0.0 | 0.19 Other | | 0.05131 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274379 ave 274379 max 274379 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548758 ave 548758 max 548758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548758 Ave neighs/atom = 137.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35693867338, Press = 2.34785787586095 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11117.038 -11117.038 -11269.765 -11269.765 295.46038 295.46038 68509.033 68509.033 428.8487 428.8487 19000 -11117.896 -11117.896 -11271.758 -11271.758 297.6555 297.6555 68453.642 68453.642 1267.3968 1267.3968 Loop time of 170.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.507 ns/day, 47.350 hours/ns, 5.866 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.06 | 170.06 | 170.06 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047759 | 0.047759 | 0.047759 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33156 | 0.33156 | 0.33156 | 0.0 | 0.19 Other | | 0.02109 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274572 ave 274572 max 274572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549144 ave 549144 max 549144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549144 Ave neighs/atom = 137.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.344059887853, Press = -1.24562539090477 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11117.896 -11117.896 -11271.758 -11271.758 297.6555 297.6555 68453.642 68453.642 1267.3968 1267.3968 20000 -11122.951 -11122.951 -11274.403 -11274.403 292.99389 292.99389 68564.178 68564.178 -502.19684 -502.19684 Loop time of 169.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.510 ns/day, 47.101 hours/ns, 5.897 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.04 | 169.04 | 169.04 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12811 | 0.12811 | 0.12811 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37085 | 0.37085 | 0.37085 | 0.0 | 0.22 Other | | 0.02089 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274658 ave 274658 max 274658 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549316 ave 549316 max 549316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549316 Ave neighs/atom = 137.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.217037624356, Press = -0.893124446676812 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11122.951 -11122.951 -11274.403 -11274.403 292.99389 292.99389 68564.178 68564.178 -502.19684 -502.19684 21000 -11122.953 -11122.953 -11271.347 -11271.347 287.07769 287.07769 68554.84 68554.84 -412.13732 -412.13732 Loop time of 164.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.524 ns/day, 45.828 hours/ns, 6.061 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.45 | 164.45 | 164.45 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08776 | 0.08776 | 0.08776 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40301 | 0.40301 | 0.40301 | 0.0 | 0.24 Other | | 0.04131 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274551 ave 274551 max 274551 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549102 ave 549102 max 549102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549102 Ave neighs/atom = 137.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.171009162671, Press = 1.23905155306093 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_Tp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11138.28 -11138.28 -11279.165 -11279.165 272.55143 272.55143 68423.37 68423.37 1264.0194 1264.0194 22000 -11137.385 -11137.385 -11279.169 -11279.169 274.29098 274.29098 68516.298 68516.298 -116.57849 -116.57849 Loop time of 149.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.579 ns/day, 41.422 hours/ns, 6.706 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.48 | 148.48 | 148.48 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12819 | 0.12819 | 0.12819 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44658 | 0.44658 | 0.44658 | 0.0 | 0.30 Other | | 0.06124 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274716 ave 274716 max 274716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549432 ave 549432 max 549432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549432 Ave neighs/atom = 137.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41457778396, Press = -1.18456993257987 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11137.385 -11137.385 -11279.169 -11279.169 274.29098 274.29098 68516.298 68516.298 -116.57849 -116.57849 23000 -11133.032 -11133.032 -11276.26 -11276.26 277.08374 277.08374 68577.761 68577.761 -1037.136 -1037.136 Loop time of 115.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.202 hours/ns, 8.626 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.62 | 115.62 | 115.62 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049368 | 0.049368 | 0.049368 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23397 | 0.23397 | 0.23397 | 0.0 | 0.20 Other | | 0.02161 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274553 ave 274553 max 274553 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549106 ave 549106 max 549106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549106 Ave neighs/atom = 137.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469560456343, Press = -1.06212483560298 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11133.032 -11133.032 -11276.26 -11276.26 277.08374 277.08374 68577.761 68577.761 -1037.136 -1037.136 24000 -11134.468 -11134.468 -11278.117 -11278.117 277.8987 277.8987 68611.167 68611.167 -1338.509 -1338.509 Loop time of 98.6838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.412 hours/ns, 10.133 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.403 | 98.403 | 98.403 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048315 | 0.048315 | 0.048315 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21166 | 0.21166 | 0.21166 | 0.0 | 0.21 Other | | 0.02103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274476 ave 274476 max 274476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548952 ave 548952 max 548952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548952 Ave neighs/atom = 137.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421568823735, Press = 0.100736261608398 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11134.468 -11134.468 -11278.117 -11278.117 277.8987 277.8987 68611.167 68611.167 -1338.509 -1338.509 25000 -11134.05 -11134.05 -11276.477 -11276.477 275.53463 275.53463 68551.676 68551.676 -469.58349 -469.58349 Loop time of 110.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.558 hours/ns, 9.090 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.73 | 109.73 | 109.73 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04777 | 0.04777 | 0.04777 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21125 | 0.21125 | 0.21125 | 0.0 | 0.19 Other | | 0.0211 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274402 ave 274402 max 274402 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548804 ave 548804 max 548804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548804 Ave neighs/atom = 137.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353852555211, Press = 0.858857211361867 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11134.05 -11134.05 -11276.477 -11276.477 275.53463 275.53463 68551.676 68551.676 -469.58349 -469.58349 26000 -11137.144 -11137.144 -11278.622 -11278.622 273.69876 273.69876 68441.467 68441.467 1065.2668 1065.2668 Loop time of 107.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.919 hours/ns, 9.284 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.35 | 107.35 | 107.35 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067744 | 0.067744 | 0.067744 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27141 | 0.27141 | 0.27141 | 0.0 | 0.25 Other | | 0.02109 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274502 ave 274502 max 274502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549004 ave 549004 max 549004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549004 Ave neighs/atom = 137.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369806446169, Press = 0.401706509330469 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11137.144 -11137.144 -11278.622 -11278.622 273.69876 273.69876 68441.467 68441.467 1065.2668 1065.2668 27000 -11139.935 -11139.935 -11278.989 -11278.989 269.01028 269.01028 68387.231 68387.231 1721.1631 1721.1631 Loop time of 114.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.772 hours/ns, 8.743 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.04 | 114.04 | 114.04 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06725 | 0.06725 | 0.06725 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25061 | 0.25061 | 0.25061 | 0.0 | 0.22 Other | | 0.02069 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274640 ave 274640 max 274640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549280 ave 549280 max 549280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549280 Ave neighs/atom = 137.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37995082695, Press = -0.0205142412299022 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11139.935 -11139.935 -11278.989 -11278.989 269.01028 269.01028 68387.231 68387.231 1721.1631 1721.1631 28000 -11136.078 -11136.078 -11277.316 -11277.316 273.23473 273.23473 68477.049 68477.049 285.90904 285.90904 Loop time of 159.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.541 ns/day, 44.386 hours/ns, 6.258 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.38 | 159.38 | 159.38 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12746 | 0.12746 | 0.12746 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26504 | 0.26504 | 0.26504 | 0.0 | 0.17 Other | | 0.02058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274837 ave 274837 max 274837 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549674 ave 549674 max 549674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549674 Ave neighs/atom = 137.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.345289680916, Press = -1.0423589302549 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11136.078 -11136.078 -11277.316 -11277.316 273.23473 273.23473 68477.049 68477.049 285.90904 285.90904 29000 -11138.768 -11138.768 -11276.281 -11276.281 266.02915 266.02915 68513.979 68513.979 -217.67346 -217.67346 Loop time of 150.203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.723 hours/ns, 6.658 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.76 | 149.76 | 149.76 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10155 | 0.10155 | 0.10155 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29813 | 0.29813 | 0.29813 | 0.0 | 0.20 Other | | 0.04089 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274661 ave 274661 max 274661 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549322 ave 549322 max 549322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549322 Ave neighs/atom = 137.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.253597304082, Press = -0.766899658345297 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11138.768 -11138.768 -11276.281 -11276.281 266.02915 266.02915 68513.979 68513.979 -217.67346 -217.67346 30000 -11137.501 -11137.501 -11277.464 -11277.464 270.7684 270.7684 68467.444 68467.444 487.57363 487.57363 Loop time of 123.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.290 hours/ns, 8.101 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.11 | 123.11 | 123.11 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20916 | 0.20916 | 0.20916 | 0.0 | 0.17 Other | | 0.02071 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274526 ave 274526 max 274526 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549052 ave 549052 max 549052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549052 Ave neighs/atom = 137.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.257809552428, Press = -0.757804327017595 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11137.501 -11137.501 -11277.464 -11277.464 270.7684 270.7684 68467.444 68467.444 487.57363 487.57363 31000 -11135.33 -11135.33 -11277.285 -11277.285 274.6227 274.6227 68464.465 68464.465 606.725 606.725 Loop time of 80.7603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.433 hours/ns, 12.382 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.524 | 80.524 | 80.524 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047051 | 0.047051 | 0.047051 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16889 | 0.16889 | 0.16889 | 0.0 | 0.21 Other | | 0.02062 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274659 ave 274659 max 274659 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549318 ave 549318 max 549318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549318 Ave neighs/atom = 137.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.275010666038, Press = -1.14456567003653 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11135.33 -11135.33 -11277.285 -11277.285 274.6227 274.6227 68464.465 68464.465 606.725 606.725 32000 -11134.415 -11134.415 -11275.622 -11275.622 273.17388 273.17388 68535.749 68535.749 -394.24132 -394.24132 Loop time of 99.1439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.540 hours/ns, 10.086 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.884 | 98.884 | 98.884 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047714 | 0.047714 | 0.047714 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19026 | 0.19026 | 0.19026 | 0.0 | 0.19 Other | | 0.02175 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274602 ave 274602 max 274602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549204 ave 549204 max 549204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549204 Ave neighs/atom = 137.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.282326610287, Press = -1.49087734665818 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11134.415 -11134.415 -11275.622 -11275.622 273.17388 273.17388 68535.749 68535.749 -394.24132 -394.24132 33000 -11138.818 -11138.818 -11278.902 -11278.902 271.00185 271.00185 68552.677 68552.677 -669.32799 -669.32799 Loop time of 155.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.557 ns/day, 43.105 hours/ns, 6.444 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.72 | 154.72 | 154.72 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12809 | 0.12809 | 0.12809 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29023 | 0.29023 | 0.29023 | 0.0 | 0.19 Other | | 0.0408 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274470 ave 274470 max 274470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548940 ave 548940 max 548940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548940 Ave neighs/atom = 137.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263600153827, Press = -0.468029309603118 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11138.818 -11138.818 -11278.902 -11278.902 271.00185 271.00185 68552.677 68552.677 -669.32799 -669.32799 34000 -11136.074 -11136.074 -11279.143 -11279.143 276.77779 276.77779 68509.774 68509.774 -36.229129 -36.229129 Loop time of 144.463 on 1 procs for 1000 steps with 4000 atoms Performance: 0.598 ns/day, 40.129 hours/ns, 6.922 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.09 | 144.09 | 144.09 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047596 | 0.047596 | 0.047596 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3077 | 0.3077 | 0.3077 | 0.0 | 0.21 Other | | 0.02095 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274490 ave 274490 max 274490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548980 ave 548980 max 548980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548980 Ave neighs/atom = 137.245 Neighbor list builds = 0 Dangerous builds = 0 68509.9735686964 LAMMPS calculation completed