LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.674131 31.674131 31.674131) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 31777.0908166668 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13559.008 -13559.008 -13634.755 -13634.755 293.15 293.15 31777.091 31777.091 2546.0514 2546.0514 1000 -13482.51 -13482.51 -13556.574 -13556.574 286.63313 286.63313 31989.635 31989.635 -4177.02 -4177.02 Loop time of 234.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.267 hours/ns, 4.256 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.75 | 234.75 | 234.75 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066317 | 0.066317 | 0.066317 | 0.0 | 0.03 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.13276 | 0.13276 | 0.13276 | 0.0 | 0.06 Other | | 0.01133 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 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) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13482.51 -13482.51 -13556.574 -13556.574 286.63313 286.63313 31989.635 31989.635 -4177.02 -4177.02 2000 -13480.705 -13480.705 -13554.468 -13554.468 285.47006 285.47006 31915.589 31915.589 1205.8947 1205.8947 Loop time of 229.364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.712 hours/ns, 4.360 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.16 | 229.16 | 229.16 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027297 | 0.027297 | 0.027297 | 0.0 | 0.01 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.16692 | 0.16692 | 0.16692 | 0.0 | 0.07 Other | | 0.01141 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406.00 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270420.0 ave 270420 max 270420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270420 Ave neighs/atom = 135.21000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13491.243 -13491.243 -13560.24 -13560.24 267.02658 267.02658 31964.267 31964.267 -3370.6876 -3370.6876 3000 -13494.473 -13494.473 -13567.956 -13567.956 284.38696 284.38696 31923.891 31923.891 -965.41163 -965.41163 Loop time of 240.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.777 hours/ns, 4.160 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.15 | 240.15 | 240.15 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048935 | 0.048935 | 0.048935 | 0.0 | 0.02 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.19094 | 0.19094 | 0.19094 | 0.0 | 0.08 Other | | 0.01189 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4418.00 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269864.0 ave 269864 max 269864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269864 Ave neighs/atom = 134.93200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13494.473 -13494.473 -13567.956 -13567.956 284.38696 284.38696 31923.891 31923.891 -965.41163 -965.41163 4000 -13490.468 -13490.468 -13563.582 -13563.582 282.95978 282.95978 31887.234 31887.234 2515.0896 2515.0896 Loop time of 226.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.382 ns/day, 62.830 hours/ns, 4.421 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.01 | 226.01 | 226.01 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028871 | 0.028871 | 0.028871 | 0.0 | 0.01 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.089426 | 0.089426 | 0.089426 | 0.0 | 0.04 Other | | 0.05721 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447.00 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270564.0 ave 270564 max 270564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270564 Ave neighs/atom = 135.28200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13490.468 -13490.468 -13563.582 -13563.582 282.95978 282.95978 31887.234 31887.234 2515.0896 2515.0896 5000 -13493.975 -13493.975 -13560.292 -13560.292 256.65372 256.65372 31893.609 31893.609 2515.1298 2515.1298 Loop time of 205.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.125 hours/ns, 4.863 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.42 | 205.42 | 205.42 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027925 | 0.027925 | 0.027925 | 0.0 | 0.01 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.18764 | 0.18764 | 0.18764 | 0.0 | 0.09 Other | | 0.01173 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435.00 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270688.0 ave 270688 max 270688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270688 Ave neighs/atom = 135.34400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 266.836778770026, Press = 41.9095486692243 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13493.975 -13493.975 -13560.292 -13560.292 256.65372 256.65372 31893.609 31893.609 2515.1298 2515.1298 6000 -13492.452 -13492.452 -13565.304 -13565.304 281.94729 281.94729 31916.302 31916.302 328.45028 328.45028 Loop time of 185.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.466 ns/day, 51.510 hours/ns, 5.393 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.22 | 185.22 | 185.22 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098056 | 0.098056 | 0.098056 | 0.0 | 0.05 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.06 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475.00 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270462.0 ave 270462 max 270462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270462 Ave neighs/atom = 135.23100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.645476604154, Press = 10.7715524297276 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13492.452 -13492.452 -13565.304 -13565.304 281.94729 281.94729 31916.302 31916.302 328.45028 328.45028 7000 -13489.687 -13489.687 -13568.226 -13568.226 303.95362 303.95362 31925.88 31925.88 -537.58956 -537.58956 Loop time of 196.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.439 ns/day, 54.707 hours/ns, 5.078 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.69 | 196.69 | 196.69 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028207 | 0.028207 | 0.028207 | 0.0 | 0.01 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.2121 | 0.2121 | 0.2121 | 0.0 | 0.11 Other | | 0.0116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457.00 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270504.0 ave 270504 max 270504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270504 Ave neighs/atom = 135.25200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.460846681191, Press = 11.9496669315438 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13489.687 -13489.687 -13568.226 -13568.226 303.95362 303.95362 31925.88 31925.88 -537.58956 -537.58956 8000 -13493.433 -13493.433 -13563.031 -13563.031 269.35148 269.35148 31908.65 31908.65 755.55401 755.55401 Loop time of 177.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.322 hours/ns, 5.632 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.39 | 177.39 | 177.39 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047756 | 0.047756 | 0.047756 | 0.0 | 0.03 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.06 Other | | 0.01156 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442.00 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270736.0 ave 270736 max 270736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270736 Ave neighs/atom = 135.36800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392113347234, Press = 2.9615376574251 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13493.433 -13493.433 -13563.031 -13563.031 269.35148 269.35148 31908.65 31908.65 755.55401 755.55401 9000 -13491.917 -13491.917 -13563.711 -13563.711 277.85026 277.85026 31913.642 31913.642 301.83839 301.83839 Loop time of 181.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.476 ns/day, 50.470 hours/ns, 5.504 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.43 | 181.43 | 181.43 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053367 | 0.053367 | 0.053367 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.1719 | 0.1719 | 0.1719 | 0.0 | 0.09 Other | | 0.03165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447.00 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270322.0 ave 270322 max 270322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270322 Ave neighs/atom = 135.16100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.538072759645, Press = -9.75212507639257 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13491.917 -13491.917 -13563.711 -13563.711 277.85026 277.85026 31913.642 31913.642 301.83839 301.83839 10000 -13494.717 -13494.717 -13569.057 -13569.057 287.70365 287.70365 31949.932 31949.932 -2861.9987 -2861.9987 Loop time of 165.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.521 ns/day, 46.052 hours/ns, 6.032 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.61 | 165.61 | 165.61 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048242 | 0.048242 | 0.048242 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11153 | 0.11153 | 0.11153 | 0.0 | 0.07 Other | | 0.01153 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4525.00 ave 4525 max 4525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270538.0 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270538 Ave neighs/atom = 135.26900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.490517538245, Press = -10.883375345386 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13494.717 -13494.717 -13569.057 -13569.057 287.70365 287.70365 31949.932 31949.932 -2861.9987 -2861.9987 11000 -13491.872 -13491.872 -13560.343 -13560.343 264.99025 264.99025 31935.269 31935.269 -1027.4824 -1027.4824 Loop time of 169.978 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.216 hours/ns, 5.883 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.82 | 169.82 | 169.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053153 | 0.053153 | 0.053153 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.092901 | 0.092901 | 0.092901 | 0.0 | 0.05 Other | | 0.01166 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4433.00 ave 4433 max 4433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270510.0 ave 270510 max 270510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270510 Ave neighs/atom = 135.25500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406338554183, Press = 7.92155294225002 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13491.872 -13491.872 -13560.343 -13560.343 264.99025 264.99025 31935.269 31935.269 -1027.4824 -1027.4824 12000 -13492.93 -13492.93 -13560.455 -13560.455 261.33042 261.33042 31906.606 31906.606 1062.3823 1062.3823 Loop time of 173.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.331 hours/ns, 5.747 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.83 | 173.83 | 173.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028366 | 0.028366 | 0.028366 | 0.0 | 0.02 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11818 | 0.11818 | 0.11818 | 0.0 | 0.07 Other | | 0.0117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4504.00 ave 4504 max 4504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270104.0 ave 270104 max 270104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270104 Ave neighs/atom = 135.05200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.804491841255, Press = 9.32011653018437 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13492.93 -13492.93 -13560.455 -13560.455 261.33042 261.33042 31906.606 31906.606 1062.3823 1062.3823 13000 -13494.628 -13494.628 -13564.174 -13564.174 269.1516 269.1516 31888.064 31888.064 2338.1362 2338.1362 Loop time of 167.072 on 1 procs for 1000 steps with 2000 atoms Performance: 0.517 ns/day, 46.409 hours/ns, 5.985 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.9 | 166.9 | 166.9 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028104 | 0.028104 | 0.028104 | 0.0 | 0.02 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.11226 | 0.11226 | 0.11226 | 0.0 | 0.07 Other | | 0.03178 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4519.00 ave 4519 max 4519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270094.0 ave 270094 max 270094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270094 Ave neighs/atom = 135.04700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.630675038352, Press = 4.09068889626947 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13494.628 -13494.628 -13564.174 -13564.174 269.1516 269.1516 31888.064 31888.064 2338.1362 2338.1362 14000 -13492.031 -13492.031 -13562.623 -13562.623 273.20116 273.20116 31929.131 31929.131 -679.00949 -679.00949 Loop time of 170.554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.507 ns/day, 47.376 hours/ns, 5.863 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.37 | 170.37 | 170.37 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047805 | 0.047805 | 0.047805 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.08 Other | | 0.01164 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483.00 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270490.0 ave 270490 max 270490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270490 Ave neighs/atom = 135.24500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425639411607, Press = -2.29013603068047 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13492.031 -13492.031 -13562.623 -13562.623 273.20116 273.20116 31929.131 31929.131 -679.00949 -679.00949 15000 -13496.165 -13496.165 -13562.222 -13562.222 255.64988 255.64988 31923.933 31923.933 -345.29992 -345.29992 Loop time of 168.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.793 hours/ns, 5.936 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.28 | 168.28 | 168.28 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048119 | 0.048119 | 0.048119 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.07 Other | | 0.01155 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4508.00 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270458.0 ave 270458 max 270458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270458 Ave neighs/atom = 135.22900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181007468788, Press = 4.40561451151875 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13496.165 -13496.165 -13562.222 -13562.222 255.64988 255.64988 31923.933 31923.933 -345.29992 -345.29992 16000 -13490.095 -13490.095 -13559.298 -13559.298 267.82141 267.82141 31901.419 31901.419 1783.7773 1783.7773 Loop time of 166.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.520 ns/day, 46.184 hours/ns, 6.015 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.1 | 166.1 | 166.1 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027848 | 0.027848 | 0.027848 | 0.0 | 0.02 Output | 2.09e-05 | 2.09e-05 | 2.09e-05 | 0.0 | 0.00 Modify | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.07 Other | | 0.01162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474.00 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270136.0 ave 270136 max 270136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270136 Ave neighs/atom = 135.06800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.12864817883, Press = 3.17171650641101 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13490.095 -13490.095 -13559.298 -13559.298 267.82141 267.82141 31901.419 31901.419 1783.7773 1783.7773 17000 -13493.422 -13493.422 -13561.491 -13561.491 263.43511 263.43511 31882.941 31882.941 2982.288 2982.288 Loop time of 163.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.530 ns/day, 45.309 hours/ns, 6.131 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.98 | 162.98 | 162.98 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028005 | 0.028005 | 0.028005 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.092317 | 0.092317 | 0.092317 | 0.0 | 0.06 Other | | 0.01178 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488.00 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270120.0 ave 270120 max 270120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270120 Ave neighs/atom = 135.06000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323255462004, Press = 0.54268078822075 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13493.422 -13493.422 -13561.491 -13561.491 263.43511 263.43511 31882.941 31882.941 2982.288 2982.288 18000 -13490.372 -13490.372 -13561.105 -13561.105 273.74614 273.74614 31903.47 31903.47 1111.2965 1111.2965 Loop time of 156.063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.351 hours/ns, 6.408 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.91 | 155.91 | 155.91 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049489 | 0.049489 | 0.049489 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.092545 | 0.092545 | 0.092545 | 0.0 | 0.06 Other | | 0.01199 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486.00 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270384.0 ave 270384 max 270384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270384 Ave neighs/atom = 135.19200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40727592211, Press = -2.048028278891 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13490.372 -13490.372 -13561.105 -13561.105 273.74614 273.74614 31903.47 31903.47 1111.2965 1111.2965 19000 -13493.674 -13493.674 -13562.32 -13562.32 265.66579 265.66579 31943.375 31943.375 -2009.3176 -2009.3176 Loop time of 189.831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.455 ns/day, 52.731 hours/ns, 5.268 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.61 | 189.61 | 189.61 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047957 | 0.047957 | 0.047957 | 0.0 | 0.03 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.08 Other | | 0.01158 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528.00 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270306.0 ave 270306 max 270306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270306 Ave neighs/atom = 135.15300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.490309108431, Press = -2.52054261883143 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13493.674 -13493.674 -13562.32 -13562.32 265.66579 265.66579 31943.375 31943.375 -2009.3176 -2009.3176 20000 -13492.019 -13492.019 -13565.29 -13565.29 283.56775 283.56775 31976.892 31976.892 -4554.0345 -4554.0345 Loop time of 201.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.970 hours/ns, 4.963 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.26 | 201.26 | 201.26 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04711 | 0.04711 | 0.04711 | 0.0 | 0.02 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.17401 | 0.17401 | 0.17401 | 0.0 | 0.09 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398.00 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270160.0 ave 270160 max 270160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270160 Ave neighs/atom = 135.08000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.476501731891, Press = -0.0122992191088286 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13492.019 -13492.019 -13565.29 -13565.29 283.56775 283.56775 31976.892 31976.892 -4554.0345 -4554.0345 21000 -13494.982 -13494.982 -13564.663 -13564.663 269.67303 269.67303 31940.439 31940.439 -1591.2394 -1591.2394 Loop time of 207.525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.646 hours/ns, 4.819 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.34 | 207.34 | 207.34 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047173 | 0.047173 | 0.047173 | 0.0 | 0.02 Output | 5.31e-05 | 5.31e-05 | 5.31e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.06 Other | | 0.01174 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439.00 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270202.0 ave 270202 max 270202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270202 Ave neighs/atom = 135.10100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402392897116, Press = 2.65524746183407 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13494.982 -13494.982 -13564.663 -13564.663 269.67303 269.67303 31940.439 31940.439 -1591.2394 -1591.2394 22000 -13493.437 -13493.437 -13560.076 -13560.076 257.90176 257.90176 31898.865 31898.865 1639.7057 1639.7057 Loop time of 202.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.189 hours/ns, 4.944 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.06 | 202.06 | 202.06 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04752 | 0.04752 | 0.04752 | 0.0 | 0.02 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.1572 | 0.1572 | 0.1572 | 0.0 | 0.08 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485.00 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270356.0 ave 270356 max 270356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270356 Ave neighs/atom = 135.17800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368968071872, Press = 3.43672609757893 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13493.437 -13493.437 -13560.076 -13560.076 257.90176 257.90176 31898.865 31898.865 1639.7057 1639.7057 23000 -13488.76 -13488.76 -13561.452 -13561.452 281.3247 281.3247 31887.418 31887.418 2877.1153 2877.1153 Loop time of 214.84 on 1 procs for 1000 steps with 2000 atoms Performance: 0.402 ns/day, 59.678 hours/ns, 4.655 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.67 | 214.67 | 214.67 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052499 | 0.052499 | 0.052499 | 0.0 | 0.02 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.05 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464.00 ave 4464 max 4464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270308.0 ave 270308 max 270308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270308 Ave neighs/atom = 135.15400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432929468551, Press = 0.207687108304066 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13488.76 -13488.76 -13561.452 -13561.452 281.3247 281.3247 31887.418 31887.418 2877.1153 2877.1153 24000 -13493.316 -13493.316 -13561.354 -13561.354 263.31584 263.31584 31916.33 31916.33 448.362 448.362 Loop time of 192.457 on 1 procs for 1000 steps with 2000 atoms Performance: 0.449 ns/day, 53.460 hours/ns, 5.196 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.26 | 192.26 | 192.26 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039321 | 0.039321 | 0.039321 | 0.0 | 0.02 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.13006 | 0.13006 | 0.13006 | 0.0 | 0.07 Other | | 0.0312 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492.00 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270522.0 ave 270522 max 270522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270522 Ave neighs/atom = 135.26100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.519530082403, Press = -1.21770941413714 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13493.316 -13493.316 -13561.354 -13561.354 263.31584 263.31584 31916.33 31916.33 448.362 448.362 25000 -13493.485 -13493.485 -13560.386 -13560.386 258.91522 258.91522 31898.382 31898.382 1954.7498 1954.7498 Loop time of 252.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.343 ns/day, 70.025 hours/ns, 3.967 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.82 | 251.82 | 251.82 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086915 | 0.086915 | 0.086915 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.05 Other | | 0.05325 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422.00 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270362.0 ave 270362 max 270362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270362 Ave neighs/atom = 135.18100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.500687535266, Press = 0.212080636471945 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13493.485 -13493.485 -13560.386 -13560.386 258.91522 258.91522 31898.382 31898.382 1954.7498 1954.7498 26000 -13489.652 -13489.652 -13562.565 -13562.565 282.17791 282.17791 31923.236 31923.236 -229.00327 -229.00327 Loop time of 257.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.482 hours/ns, 3.886 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.08 | 257.08 | 257.08 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046986 | 0.046986 | 0.046986 | 0.0 | 0.02 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.19774 | 0.19774 | 0.19774 | 0.0 | 0.08 Other | | 0.01141 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464.00 ave 4464 max 4464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270304.0 ave 270304 max 270304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270304 Ave neighs/atom = 135.15200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.560174314174, Press = -1.0291003985437 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13489.652 -13489.652 -13562.565 -13562.565 282.17791 282.17791 31923.236 31923.236 -229.00327 -229.00327 27000 -13492.29 -13492.29 -13561.632 -13561.632 268.36047 268.36047 31948.937 31948.937 -2210.7736 -2210.7736 Loop time of 254.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.339 ns/day, 70.716 hours/ns, 3.928 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.26 | 254.26 | 254.26 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097609 | 0.097609 | 0.097609 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.21204 | 0.21204 | 0.21204 | 0.0 | 0.08 Other | | 0.01161 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4426.00 ave 4426 max 4426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270336.0 ave 270336 max 270336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270336 Ave neighs/atom = 135.16800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.532613425122, Press = -0.341475858613459 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13492.29 -13492.29 -13561.632 -13561.744 311.80315 311.80315 31915.662 31915.662 897.8141 897.8141 28000 -13483.907 -13483.907 -13557.837 -13557.837 286.11563 286.11563 31965.829 31965.829 -2721.9276 -2721.9276 Loop time of 260.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.306 hours/ns, 3.842 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260 | 260 | 260 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046822 | 0.046822 | 0.046822 | 0.0 | 0.02 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.22254 | 0.22254 | 0.22254 | 0.0 | 0.09 Other | | 0.03098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482.00 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270454.0 ave 270454 max 270454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270454 Ave neighs/atom = 135.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12618115583, Press = 0.650155214393691 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13483.907 -13483.907 -13557.837 -13557.837 286.11563 286.11563 31965.829 31965.829 -2721.9276 -2721.9276 29000 -13480.897 -13480.897 -13555.527 -13555.527 288.82678 288.82678 31892.682 31892.682 2949.5172 2949.5172 Loop time of 254.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.339 ns/day, 70.806 hours/ns, 3.923 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.71 | 254.71 | 254.71 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026491 | 0.026491 | 0.026491 | 0.0 | 0.01 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.06 Other | | 0.01101 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423.00 ave 4423 max 4423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269940.0 ave 269940 max 269940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269940 Ave neighs/atom = 134.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.010392111908, Press = 2.71279108989139 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13480.897 -13480.897 -13555.527 -13555.527 288.82678 288.82678 31892.682 31892.682 2949.5172 2949.5172 30000 -13483.868 -13483.868 -13559.345 -13559.345 292.10065 292.10065 31955.094 31955.094 -2040.6012 -2040.6012 Loop time of 249.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.346 ns/day, 69.300 hours/ns, 4.008 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total -------------------------------------------------------------- Pair | 245.08 | 245.08 | 245.08 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082624 | 0.082624 | 0.082624 | 0.0 | 0.03 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.04 Other | | 0.01127 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448.00 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270474.0 ave 270474 max 270474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270474 Ave neighs/atom = 135.23700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446652515399, Press = 1.13379341649509 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13491.021 -13491.021 -13564.552 -13564.552 284.57428 284.57428 31916.554 31916.554 202.62221 202.62221 31000 -13492.035 -13492.035 -13564.151 -13564.151 279.09674 279.09674 31906.09 31906.09 1035.9407 1035.9407 Loop time of 229.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.701 hours/ns, 4.361 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 | 229 | 229 | 229 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027114 | 0.027114 | 0.027114 | 0.0 | 0.01 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.24129 | 0.24129 | 0.24129 | 0.0 | 0.11 Other | | 0.05151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438.00 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270564.0 ave 270564 max 270564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270564 Ave neighs/atom = 135.28200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473953589545, Press = 0.338842463953967 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13492.035 -13492.035 -13564.151 -13564.151 279.09674 279.09674 31906.09 31906.09 1035.9407 1035.9407 32000 -13492.756 -13492.756 -13562.233 -13562.233 268.88381 268.88381 31885.922 31885.922 2677.7374 2677.7374 Loop time of 229.823 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.840 hours/ns, 4.351 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.67 | 229.67 | 229.67 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027106 | 0.027106 | 0.027106 | 0.0 | 0.01 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11006 | 0.11006 | 0.11006 | 0.0 | 0.05 Other | | 0.01122 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449.00 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270620.0 ave 270620 max 270620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270620 Ave neighs/atom = 135.31000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494676299219, Press = -0.63045512916863 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13492.756 -13492.756 -13562.233 -13562.233 268.88381 268.88381 31885.922 31885.922 2677.7374 2677.7374 33000 -13492.918 -13492.918 -13562.911 -13562.911 270.87906 270.87906 31942.694 31942.694 -1888.0933 -1888.0933 Loop time of 215.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.402 ns/day, 59.745 hours/ns, 4.649 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.83 | 214.83 | 214.83 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04703 | 0.04703 | 0.04703 | 0.0 | 0.02 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.19185 | 0.19185 | 0.19185 | 0.0 | 0.09 Other | | 0.01137 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448.00 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270528.0 ave 270528 max 270528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270528 Ave neighs/atom = 135.26400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459089983179, Press = -3.29132834151929 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13492.918 -13492.918 -13562.911 -13562.911 270.87906 270.87906 31942.694 31942.694 -1888.0933 -1888.0933 34000 -13490.917 -13490.917 -13561.354 -13561.354 272.5963 272.5963 31956.141 31956.141 -2713.4854 -2713.4854 Loop time of 197.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 54.986 hours/ns, 5.052 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.69 | 197.69 | 197.69 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066802 | 0.066802 | 0.066802 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.15845 | 0.15845 | 0.15845 | 0.0 | 0.08 Other | | 0.0312 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401.00 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270272.0 ave 270272 max 270272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270272 Ave neighs/atom = 135.13600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.476020616848, Press = 0.622330435372101 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13490.917 -13490.917 -13561.354 -13561.354 272.5963 272.5963 31956.141 31956.141 -2713.4854 -2713.4854 35000 -13492.572 -13492.572 -13565.506 -13565.506 282.2614 282.2614 31925.802 31925.802 -635.3223 -635.3223 Loop time of 207.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.699 hours/ns, 4.814 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.55 | 207.55 | 207.55 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026773 | 0.026773 | 0.026773 | 0.0 | 0.01 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.12513 | 0.12513 | 0.12513 | 0.0 | 0.06 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4405.00 ave 4405 max 4405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270118.0 ave 270118 max 270118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270118 Ave neighs/atom = 135.05900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491576957194, Press = 1.60307492657286 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13492.572 -13492.572 -13565.506 -13565.506 282.2614 282.2614 31925.802 31925.802 -635.3223 -635.3223 36000 -13493.265 -13493.265 -13565.255 -13565.255 278.61205 278.61205 31904.946 31904.946 872.96277 872.96277 Loop time of 188.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.457 ns/day, 52.499 hours/ns, 5.291 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.81 | 188.81 | 188.81 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046955 | 0.046955 | 0.046955 | 0.0 | 0.02 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.1306 | 0.1306 | 0.1306 | 0.0 | 0.07 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4418.00 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270534.0 ave 270534 max 270534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270534 Ave neighs/atom = 135.26700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50210124928, Press = 1.20784719404438 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13493.265 -13493.265 -13565.255 -13565.255 278.61205 278.61205 31904.946 31904.946 872.96277 872.96277 37000 -13491.248 -13491.248 -13563.86 -13563.86 281.01659 281.01659 31926.793 31926.793 -447.60894 -447.60894 Loop time of 187.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.460 ns/day, 52.157 hours/ns, 5.326 mesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.5 | 191.5 | 191.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027161 | 0.027161 | 0.027161 | 0.0 | 0.01 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.08 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4416.00 ave 4416 max 4416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269640.0 ave 269640 max 269640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269640 Ave neighs/atom = 134.82000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.081006534323, Press = 0.432522139370237 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13461.141 -13461.141 -13548.777 -13548.777 339.15988 339.15988 31930.026 31930.026 1652.3094 1652.3094 38000 -13462.861 -13462.861 -13551.158 -13551.158 341.71903 341.71903 31943.268 31943.268 331.03465 331.03465 Loop time of 197.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.921 hours/ns, 5.058 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.53 | 197.53 | 197.53 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027424 | 0.027424 | 0.027424 | 0.0 | 0.01 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.08 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471.00 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269856.0 ave 269856 max 269856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269856 Ave neighs/atom = 134.92800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.107953097385, Press = -0.272012387480366 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13462.861 -13462.861 -13551.158 -13551.158 341.71903 341.71903 31943.268 31943.268 331.03465 331.03465 39000 -13460.535 -13460.535 -13546.186 -13546.186 331.47696 331.47696 31925.594 31925.594 2265.9384 2265.9384 Loop time of 201.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.874 hours/ns, 4.971 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.98 | 200.98 | 200.98 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026939 | 0.026939 | 0.026939 | 0.0 | 0.01 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.05 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4395.00 ave 4395 max 4395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270208.0 ave 270208 max 270208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270208 Ave neighs/atom = 135.10400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42867535047, Press = 2.20685931661748 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13492.449 -13492.449 -13562.533 -13562.533 271.23316 271.23316 31927.793 31927.793 -624.13543 -624.13543 40000 -13490.981 -13490.981 -13564.162 -13564.162 283.22036 283.22036 31892.429 31892.429 2210.3054 2210.3054 Loop time of 226.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 63.037 hours/ns, 4.407 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.62 | 226.62 | 226.62 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087442 | 0.087442 | 0.087442 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.2111 | 0.2111 | 0.2111 | 0.0 | 0.09 Other | | 0.01137 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432.00 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270290.0 ave 270290 max 270290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270290 Ave neighs/atom = 135.14500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.349860740988, Press = 1.89240203868074 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13490.981 -13490.981 -13564.162 -13564.162 283.22036 283.22036 31892.429 31892.429 2210.3054 2210.3054 41000 -13493.104 -13493.104 -13562.039 -13562.039 266.78382 266.78382 31886.076 31886.076 2815.7661 2815.7661 Loop time of 226.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 63.017 hours/ns, 4.408 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 | 226.65 | 226.65 | 226.65 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027881 | 0.027881 | 0.027881 | 0.0 | 0.01 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.17217 | 0.17217 | 0.17217 | 0.0 | 0.08 Other | | 0.01158 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4479.00 ave 4479 max 4479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270592.0 ave 270592 max 270592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270592 Ave neighs/atom = 135.29600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.39928168055, Press = 1.33657027944003 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13501.528 -13501.528 -13567.726 -13567.726 256.19629 256.19629 31931.352 31931.352 -1413.3713 -1413.3713 42000 -13504.063 -13504.063 -13570.249 -13570.249 256.14891 256.14891 31945.07 31945.07 -2892.1579 -2892.1579 Loop time of 222.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.388 ns/day, 61.846 hours/ns, 4.491 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.41 | 222.41 | 222.41 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027209 | 0.027209 | 0.027209 | 0.0 | 0.01 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.19284 | 0.19284 | 0.19284 | 0.0 | 0.09 Other | | 0.01143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414.00 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270754.0 ave 270754 max 270754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270754 Ave neighs/atom = 135.37700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445889043388, Press = 0.183102772620959 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13504.063 -13504.063 -13570.249 -13570.249 256.14891 256.14891 31945.07 31945.07 -2892.1579 -2892.1579 43000 -13501.96 -13501.96 -13567.248 -13567.248 252.6725 252.6725 31882.385 31882.385 2232.9251 2232.9251 Loop time of 198.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.205 hours/ns, 5.032 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.49 | 198.49 | 198.49 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047592 | 0.047592 | 0.047592 | 0.0 | 0.02 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.18552 | 0.18552 | 0.18552 | 0.0 | 0.09 Other | | 0.01158 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443.00 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270630.0 ave 270630 max 270630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270630 Ave neighs/atom = 135.31500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.463791020331, Press = 0.11992723814292 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13501.96 -13501.96 -13567.248 -13567.248 252.6725 252.6725 31882.385 31882.385 2232.9251 2232.9251 44000 -13503.65 -13503.65 -13570.031 -13570.031 256-13550.647 320.2437 320.2437 31947.356 31947.356 -143.29136 -143.29136 Loop time of 211.207 on 1 procs for 1000 steps with 2000 atoms Performance: 0.409 ns/day, 58.668 hours/ns, 4.735 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.98 | 210.98 | 210.98 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047685 | 0.047685 | 0.047685 | 0.0 | 0.02 Output | 6.01e-05 | 6.01e-05 | 6.01e-05 | 0.0 | 0.00 Modify | 0.16624 | 0.16624 | 0.16624 | 0.0 | 0.08 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427.00 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269868.0 ave 269868 max 269868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269868 Ave neighs/atom = 134.93400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810197271594, Press = -1.01733810907794 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13467.898 -13467.898 -13550.647 -13550.647 320.2437 320.2437 31947.356 31947.356 -143.29136 -143.29136 45000 -13473.314 -13473.314 -13552.338 -13552.338 305.83051 305.83051 31927.901 31927.901 1086.0005 1086.0005 Loop time of 201.554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.987 hours/ns, 4.961 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.4 | 201.4 | 201.4 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027574 | 0.027574 | 0.027574 | 0.0 | 0.01 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.11119 | 0.11119 | 0.11119 | 0.0 | 0.06 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439.00 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269800.0 ave 269800 max 269800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269800 Ave neighs/atom = 134.90000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870185342421, Press = -0.338153167319297 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13473.314 -13473.314 -13552.338 -13552.338 305.83051 305.83051 31927.901 31927.901 1086.0005 1086.0005 46000 -13471.316 -13471.316 -13552.047 -13552.047 312.43543 312.43543 31955.269 31955.269 -941.86402 -941.86402 Loop time of 211.405 on 1 procs for 1000 steps with 2000 atoms Performance: 0.409 ns/day, 58.724 hours/ns, 4.730 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.09 | 211.09 | 211.09 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08883 | 0.08883 | 0.08883 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.19147 | 0.19147 | 0.19147 | 0.0 | 0.09 Other | | 0.03114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440.00 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269922.0 ave 269922 max 269922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269922 Ave neighs/atom = 134.96100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.824476008852, Press = 0.0218753874039704 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13471.316 -13471.316 -13552.047 -13552.047 312.43543 312.43543 31955.269 31955.269 -941.86402 -941.86402 47000 -13472.831 -13472.831 -13552.273 -13552.273 307.447 307.447 31961.141 31961.141 -1604.8251 -1604.8251 Loop time of 205.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.185 hours/ns, 4.858 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.65 | 205.65 | 205.65 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048235 | 0.048235 | 0.048235 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.07 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4505.00 ave 4505 max 4505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269836.0 ave 269836 max 269836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269836 Ave neighs/atom = 134.91800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.802478769437, Press = -1.54685282873788 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13472.831 -13472.831 -13552.273 -13552.273 307.447 307.447 31961.141 31961.141 -1604.8251 -1604.8251 48000 -13468.548 -13468.548 -13550.479 -13550.479 317.08275 317.08275 31914.972 31914.972 2257.1924 2257.1924 Loop time of 173.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.499 ns/day, 48.139 hours/ns, 5.770 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.13 | 173.13 | 173.13 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047169 | 0.047169 | 0.047169 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.06 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4403.00 ave 4403 max 4403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 270562.0 ave 270562 max 270562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270562 Ave neighs/atom = 135.28100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.455974104885, Press = 0.915693003993579 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13502.631 -13502.631 -13570.453 -13570.453 262.47634 262.47634 31912.61 31912.61 -443.29862 -443.29862 49000 -13504.035 -13504.035 -13571.359 -13571.359 260.55181 260.55181 31896.884 31896.884 724.00886 724.00886 Loop time of 160.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.539 ns/day, 44.558 hours/ns, 6.234 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.22 | 160.22 | 160.22 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047883 | 0.047883 | 0.047883 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.13003 | 0.13003 | 0.13003 | 0.0 | 0.08 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503.00 ave 4503 max 4503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270778.0 ave 270778 max 270778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270778 Ave neighs/atom = 135.38900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.473614844258, Press = 0.780745633236845 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13504.035 -13504.035 -13571.359 -13571.359 260.55181 260.55181 31896.884 31896.884 724.00886 724.00886 50000 -13499.334 -13499.334 -13566.193 -13566.193 258.74992 258.74992 31890.605 31890.605 1874.8175 1874.8175 Loop time of 155.838 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.288 hours/ns, 6.417 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.68 | 155.68 | 155.68 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027674 | 0.027674 | 0.027674 | 0.0 | 0.02 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.08 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477.00 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270902.0 ave 270902 max 270902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270902 Ave neighs/atom = 135.45100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.487574805995, Press = 1.43187082761702 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13499.334 -13499.334 -13566.193 -13566.193 258.74992 258.74992 31890.605 31890.605 1874.8175 1874.8175 51000 -13503.9 -13503.9 -13569.57 -13569.57 254.15133 254.15133 31913.358 31913.358 -505.50008 -505.50008 Loop time of 141.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.236 hours/ns, 7.080 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.1 | 141.1 | 141.1 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028085 | 0.028085 | 0.028085 | 0.0 | 0.02 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.08 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536.00 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270838.0 ave 270838 max 270838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270838 Ave neighs/atom = 135.41900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.506127058372, Press = 1.60787234656513 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13503.9 -13503.9 -13569.57 -13569.57 254.15133 254.15133 31913.358 31913.358 -505.50008 -505.50008 52000 -13503.77 -13503.77 -13569.337 -13569.337 253.74993 253.74993 31940.879 31940.879 -2477.7797 -2477.7797 Loop time of 143.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.770 hours/ns, 6.985 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143 | 143 | 143 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047623 | 0.047623 | 0.047623 | 0.0 | 0.03 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.08 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461.00 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270676.0 ave 270676 max 270676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270676 Ave neighs/atom = 135.33800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.501666874573, Press = 1.09293847839645 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13503.77 -13503.77 -13569.337 -13569.337 253.74993 253.74993 31940.879 31940.879 -2477.7797 -2477.7797 53000 -13503.819 -13503.819 -13568.297 -13568.297 249.53511 249.53511 31938.735 31938.735 -2212.824 -2212.824 Loop time of 142.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.569 hours/ns, 7.020 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.28 | 142.28 | 142.28 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047898 | 0.047898 | 0.047898 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11259 | 0.11259 | 0.11259 | 0.0 | 0.08 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488.00 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270602.0 ave 270602 max 270602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270602 Ave neighs/atom = 135.30100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.503454629786, Press = 0.0205427680628407 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13503.819 -13503.819 -13568.297 -13568.297 249.53511 249.53511 31938.735 31938.735 -2212.824 -2212.824 54000 -13503.474 -13503.474 -13569.555 -13569.555 255.74012 255.74012 31905.933 31905.933 217.00433 217.00433 Loop time of 142.221 on 1 procs for 1000 steps with 2000 atoms Performance: 0.608 ns/day, 39.506 hours/ns, 7.031 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.07 | 142.07 | 142.07 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027848 | 0.027848 | 0.027848 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11021 | 0.11021 | 0.11021 | 0.0 | 0.08 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468.00 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270538.0 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270538 Ave neighs/atom = 135.26900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.490829770451, Press = 0.433175183658655 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13503.474 -13503.474 -13569.555 -13569.555 255.74012 255.74012 31905.933 31905.933 217.00433 217.00433 55000 -13505.575 -13505.575 -13570.406 -13570.406 250.90254 250.90254 31891.055 31891.055 1138.3832 1138.3832 Loop time of 142.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.631 hours/ns, 7.009 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.52 | 142.52 | 142.52 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047968 | 0.047968 | 0.047968 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.093025 | 0.093025 | 0.093025 | 0.0 | 0.07 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490.00 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270832.0 ave 270832 max 270832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270832 Ave neighs/atom = 135.41600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.491090929461, Press = 0.942937593094559 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13505.575 -13505.575 -13570.406 -13570.406 250.90254 250.90254 31891.055 31891.055 1138.3832 1138.3832 56000 -13500.911 -13500.911 -13567.089 -13567.089 256.11575 256.11575 31914.195 31914.195 -262.76959 -262.76959 Loop time of 145.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.343 hours/ns, 6.885 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.09 | 145.09 | 145.09 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028384 | 0.028384 | 0.028384 | 0.0 | 0.02 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.09012 | 0.09012 | 0.09012 | 0.0 | 0.06 Other | | 0.03116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493.00 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270824.0 ave 270824 max 270824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270824 Ave neighs/atom = 135.41200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.493296074021, Press = 0.745027765197704 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13500.911 -13500.911 -13567.089 -13567.089 256.11575 256.11575 31914.195 31914.195 -262.76959 -262.76959 57000 -13503.692 -13503.692 -13568.929 -13568.929 252.47558 252.47558 31911.061 31911.061 -114.77204 -114.77204 Loop time of 135.221 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.561 hours/ns, 7.395 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.07 | 135.07 | 135.07 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027599 | 0.027599 | 0.027599 | 0.0 | 0.02 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.08 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469.00 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270612.0 ave 270612 max 270612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270612 Ave neighs/atom = 135.30600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.508443178889, Press = 0.916609129331312 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13503.692 -13503.692 -13568.929 -13568.929 252.47558 252.47558 31911.061 31911.061 -114.77204 -114.77204 58000 -13500.122 -13500.122 -13567.5 -13567.5 260.76121 260.76121 31931.701 31931.701 -1438.1154 -1438.1154 Loop time of 128.322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.673 ns/day, 35.645 hours/ns, 7.793 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.17 | 128.17 | 128.17 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028037 | 0.028037 | 0.028037 | 0.0 | 0.02 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11031 | 0.11031 | 0.11031 | 0.0 | 0.09 Other | | 0.01191 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4506.00 ave 4506 max 4506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270658.0 ave 270658 max 270658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270658 Ave neighs/atom = 135.32900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.539995162088, Press = 0.367709059039526 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13500.122 -13500.122 -13567.5 -13567.5 260.76121 260.76121 31931.701 31931.701 -1438.1154 -1438.1154 59000 -13503.193 -13503.193 -13567.753 -13567.753 249.85704 249.85704 31902.56 31902.56 507.1029 507.1029 Loop time of 130.968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.380 hours/ns, 7.635 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.82 | 130.82 | 130.82 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029164 | 0.029164 | 0.029164 | 0.0 | 0.02 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.11068 | 0.11068 | 0.11068 | 0.0 | 0.08 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470.00 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270530.0 ave 270530 max 270530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270530 Ave neighs/atom = 135.26500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.555514819975, Press = -0.428334780241045 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13503.193 -13503.193 -13567.753 -13567.753 249.85704 249.85704 31902.56 31902.56 507.1029 507.1029 60000 -13503.93 -13503.93 -13567.922 -13567.922 247.65453 247.65453 31873.621 31873.621 2697.2396 2697.2396 Loop time of 130.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.182 hours/ns, 7.677 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.12 | 130.12 | 130.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027987 | 0.027987 | 0.027987 | 0.0 | 0.02 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.091255 | 0.091255 | 0.091255 | 0.0 | 0.07 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4515.00 ave 4515 max 4515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270686.0 ave 270686 max 270686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270686 Ave neighs/atom = 135.34300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.552653952353, Press = 0.344631989396026 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13503.93 -13503.93 -13567.922 -13567.922 247.65453 247.65453 31873.621 31873.621 2697.2396 2697.2396 61000 -13501.059 -13501.059 -13567.566 -13567.566 257.38943 257.38943 31882.394 31882.394 2092.8284 2092.8284 Loop time of 131.475 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.521 hours/ns, 7.606 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.34 | 131.34 | 131.34 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027661 | 0.027661 | 0.027661 | 0.0 | 0.02 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090985 | 0.090985 | 0.090985 | 0.0 | 0.07 Other | | 0.01134 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461.00 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270730.0 ave 270730 max 270730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270730 Ave neighs/atom = 135.36500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.5494602859, Press = 1.18712431293602 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13501.059 -13501.059 -13567.566 -13567.566 257.38943 257.38943 31882.394 31882.394 2092.8284 2092.8284 62000 -13501.799 -13501.799 -13567.094 -13567.094 252.69819 252.69819 31907.236 31907.236 289.7908 289.7908 Loop time of 129.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.084 hours/ns, 7.698 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.77 | 129.77 | 129.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028206 | 0.028206 | 0.028206 | 0.0 | 0.02 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.090721 | 0.090721 | 0.090721 | 0.0 | 0.07 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4506.00 ave 4506 max 4506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270812.0 ave 270812 max 270812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270812 Ave neighs/atom = 135.40600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.580771318865, Press = 1.07962965540435 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13501.799 -13501.799 -13567.094 -13567.094 252.69819 252.69819 31907.236 31907.236 289.7908 289.7908 63000 -13502.139 -13502.139 -13567.743 -13567.743 253.89429 253.89429 31913.442 31913.442 -150.36652 -150.36652 Loop time of 133.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.074 hours/ns, 7.493 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.3 | 133.3 | 133.3 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067901 | 0.067901 | 0.067901 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.091377 | 0.091377 | 0.091377 | 0.0 | 0.07 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467.00 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270656.0 ave 270656 max 270656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270656 Ave neighs/atom = 135.32800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.578250029646, Press = 0.513252831580565 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13502.139 -13502.139 -13567.743 -13567.743 253.89429 253.89429 31913.442 31913.442 -150.36652 -150.36652 64000 -13506.688 -13506.688 -13569.32 -13569.32 242.38937 242.38937 31895.017 31895.017 963.80848 963.80848 Loop time of 121.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.712 ns/day, 33.710 hours/ns, 8.240 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.23 | 121.23 | 121.23 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090332 | 0.090332 | 0.090332 | 0.0 | 0.07 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460.00 ave 4460 max 4460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270684.0 ave 270684 max 270684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270684 Ave neighs/atom = 135.34200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.548460645316, Press = 0.540798252248712 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13506.688 -13506.688 -13569.32 -13569.32 242.38937 242.38937 31895.017 31895.017 963.80848 963.80848 65000 -13503.287 -13503.287 -13568.378 -13568.378 251.9098 251.9098 31912.23 31912.23 -162.95744 -162.95744 Loop time of 119.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.720 ns/day, 33.313 hours/ns, 8.338 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 | 119.8 | 119.8 | 119.8 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027585 | 0.027585 | 0.027585 | 0.0 | 0.02 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.089727 | 0.089727 | 0.089727 | 0.0 | 0.07 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458.00 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270816.0 ave 270816 max 270816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270816 Ave neighs/atom = 135.40800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.518650755174, Press = 0.880609408084749 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13503.287 -13503.287 -13568.378 -13568.378 251.9098 251.9098 31912.23 31912.23 -162.95744 -162.95744 66000 -13503.472 -13503.472 -13568.897 -13568.897 253.20321 253.20321 31927.25 31927.25 -1438.8736 -1438.8736 Loop time of 120.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.720 ns/day, 33.354 hours/ns, 8.328 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 | 119.95 | 119.95 | 119.95 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027551 | 0.027551 | 0.027551 | 0.0 | 0.02 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.090442 | 0.090442 | 0.090442 | 0.0 | 0.08 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443.00 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270568.0 ave 270568 max 270568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270568 Ave neighs/atom = 135.28400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.48959067832, Press = 1.11865211182503 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13503.472 -13503.472 -13568.897 -13568.897 253.20321 253.20321 31927.25 31927.25 -1438.8736 -1438.8736 67000 -13504.606 -13504.606 -13568.572 -13568.572 247.55277 247.55277 31952.321 31952.321 -3370.5714 -3370.5714 Loop time of 118.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.727 ns/day, 33.016 hours/ns, 8.413 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 | 118.73 | 118.73 | 118.73 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027146 | 0.027146 | 0.027146 | 0.0 | 0.02 Output | 5.96e-05 | 5.96e-05 | 5.96e-05 | 0.0 | 0.00 Modify | 0.090352 | 0.090352 | 0.090352 | 0.0 | 0.08 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399.00 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270628.0 ave 270628 max 270628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270628 Ave neighs/atom = 135.31400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.483058924615, Press = 0.335508690616623 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13504.606 -13504.606 -13568.572 -13568.572 247.55277 247.55277 31952.321 31952.321 -3370.5714 -3370.5714 68000 -13503.06 -13503.06 -13567.87 -13567.87 250.82171 250.82171 31915.005 31915.005 -372.38032 -372.38032 Loop time of 119.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.723 ns/day, 33.203 hours/ns, 8.366 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 | 119.4 | 119.4 | 119.4 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027545 | 0.027545 | 0.027545 | 0.0 | 0.02 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.090612 | 0.090612 | 0.090612 | 0.0 | 0.08 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4425.00 ave 4425 max 4425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270538.0 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270538 Ave neighs/atom = 135.26900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.432885987238, Press = -0.0965980670364586 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13503.06 -13503.06 -13567.87 -13567.87 250.82171 250.82171 31915.005 31915.005 -372.38032 -372.38032 69000 -13502.694 -13502.694 -13568.649 -13568.649 255.25255 255.25255 31899.543 31899.543 793.34077 793.34077 Loop time of 119.441 on 1 procs for 1000 steps with 2000 atoms Performance: 0.723 ns/day, 33.178 hours/ns, 8.372 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 | 119.31 | 119.31 | 119.31 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027731 | 0.027731 | 0.027731 | 0.0 | 0.02 Output | 6.34e-05 | 6.34e-05 | 6.34e-05 | 0.0 | 0.00 Modify | 0.090425 | 0.090425 | 0.090425 | 0.0 | 0.08 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449.00 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270748.0 ave 270748 max 270748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270748 Ave neighs/atom = 135.37400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401356224652, Press = 0.308547669814322 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13502.694 -13502.694 -13568.649 -13568.649 255.25255 255.25255 31899.543 31899.543 793.34077 793.34077 70000 -13500.506 -13500.506 -13566.381 -13566.381 254.94448 254.94448 31893.169 31893.169 1422.4334 1422.4334 Loop time of 119.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.111 hours/ns, 8.389 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 | 119.07 | 119.07 | 119.07 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027817 | 0.027817 | 0.027817 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090531 | 0.090531 | 0.090531 | 0.0 | 0.08 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4416.00 ave 4416 max 4416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270784.0 ave 270784 max 270784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270784 Ave neighs/atom = 135.39200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384981265486, Press = 0.356161613345005 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13500.506 -13500.506 -13566.381 -13566.381 254.94448 254.94448 31893.169 31893.169 1422.4334 1422.4334 71000 -13504.179 -13504.179 -13569.196 -13569.196 251.62168 251.62168 31893.285 31893.285 1172.1454 1172.1454 Loop time of 118.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.727 ns/day, 33.013 hours/ns, 8.414 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 | 118.71 | 118.71 | 118.71 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032188 | 0.032188 | 0.032188 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090364 | 0.090364 | 0.090364 | 0.0 | 0.08 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488.00 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270592.0 ave 270592 max 270592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270592 Ave neighs/atom = 135.29600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402208565089, Press = 0.759103875772843 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13504.179 -13504.179 -13569.196 -13569.196 251.62168 251.62168 31893.285 31893.285 1172.1454 1172.1454 72000 -13502.456 -13502.456 -13568.293 -13568.293 254.79493 254.79493 31924.011 31924.011 -1088.777 -1088.777 Loop time of 113.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.573 hours/ns, 8.798 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 | 113.54 | 113.54 | 113.54 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027015 | 0.027015 | 0.027015 | 0.0 | 0.02 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088629 | 0.088629 | 0.088629 | 0.0 | 0.08 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471.00 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270924.0 ave 270924 max 270924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270924 Ave neighs/atom = 135.46200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392788728556, Press = 1.06173580052573 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13502.456 -13502.456 -13568.293 -13568.293 254.79493 254.79493 31924.011 31924.011 -1088.777 -1088.777 73000 -13504.049 -13504.049 -13568.267 -13568.267 248.52985 248.52985 31934.767 31934.767 -1893.2273 -1893.2273 Loop time of 114.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.697 hours/ns, 8.763 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 | 113.98 | 113.98 | 113.98 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027059 | 0.027059 | 0.027059 | 0.0 | 0.02 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088278 | 0.088278 | 0.088278 | 0.0 | 0.08 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4412.00 ave 4412 max 4412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270666.0 ave 270666 max 270666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270666 Ave neighs/atom = 135.33300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383269266941, Press = 0.586198191624861 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13504.049 -13504.049 -13568.267 -13568.267 248.52985 248.52985 31934.767 31934.767 -1893.2273 -1893.2273 74000 -13501.371 -13501.371 -13566.436 -13566.436 251.81065 251.81065 31946.143 31946.143 -2545.0035 -2545.0035 Loop time of 114.162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.712 hours/ns, 8.759 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 | 114.04 | 114.04 | 114.04 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026839 | 0.026839 | 0.026839 | 0.0 | 0.02 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.088376 | 0.088376 | 0.088376 | 0.0 | 0.08 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431.00 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270570.0 ave 270570 max 270570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270570 Ave neighs/atom = 135.28500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391599323929, Press = -0.351058810445088 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13501.371 -13501.371 -13566.436 -13566.436 251.81065 251.81065 31946.143 31946.143 -2545.0035 -2545.0035 75000 -13504.16 -13504.16 -13569.369 -13569.369 252.36804 252.36804 31884.051 31884.051 1918.9442 1918.9442 Loop time of 113.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.525 hours/ns, 8.811 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 | 113.36 | 113.36 | 113.36 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027198 | 0.027198 | 0.027198 | 0.0 | 0.02 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.08896 | 0.08896 | 0.08896 | 0.0 | 0.08 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436.00 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270398.0 ave 270398 max 270398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270398 Ave neighs/atom = 135.19900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390084344607, Press = -0.196767476435569 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13504.16 -13504.16 -13569.369 -13569.369 252.36804 252.36804 31884.051 31884.051 1918.9442 1918.9442 76000 -13501.863 -13501.863 -13568.597 -13568.597 258.2648 258.2648 31888.633 31888.633 1553.4125 1553.4125 Loop time of 113.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.457 hours/ns, 8.830 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 | 113.12 | 113.12 | 113.12 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027049 | 0.027049 | 0.027049 | 0.0 | 0.02 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088011 | 0.088011 | 0.088011 | 0.0 | 0.08 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427.00 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270896.0 ave 270896 max 270896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270896 Ave neighs/atom = 135.44800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372946057386, Press = 0.692036115655738 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13501.863 -13501.863 -13568.597 -13568.597 258.2648 258.2648 31888.633 31888.633 1553.4125 1553.4125 77000 -13501.003 -13501.003 -13567.204 -13567.204 256.2043 256.2043 31910.993 31910.993 72.888127 72.888127 Loop time of 113.155 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.432 hours/ns, 8.837 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 | 113.03 | 113.03 | 113.03 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027197 | 0.027197 | 0.027197 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.087866 | 0.087866 | 0.087866 | 0.0 | 0.08 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448.00 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270782.0 ave 270782 max 270782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270782 Ave neighs/atom = 135.39100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.367251840828, Press = 0.967932946930359 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13501.003 -13501.003 -13567.204 -13567.204 256.2043 256.2043 31910.993 31910.993 72.888127 72.888127 78000 -13503.772 -13503.772 -13569.048 -13569.048 252.62452 252.62452 31936.225 31936.225 -2118.6546 -2118.6546 Loop time of 113.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.664 hours/ns, 8.773 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 | 113.86 | 113.86 | 113.86 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026963 | 0.026963 | 0.026963 | 0.0 | 0.02 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.088203 | 0.088203 | 0.088203 | 0.0 | 0.08 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432.00 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270632.0 ave 270632 max 270632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270632 Ave neighs/atom = 135.31600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394883424931, Press = 0.577503691696316 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13503.772 -13503.772 -13569.048 -13569.048 252.62452 252.62452 31936.225 31936.225 -2118.6546 -2118.6546 79000 -13501.277 -13501.277 -13568.168 -13568.168 258.87757 258.87757 31933.462 31933.462 -1706.2041 -1706.2041 Loop time of 113.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.639 hours/ns, 8.780 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 | 113.77 | 113.77 | 113.77 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027107 | 0.027107 | 0.027107 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088761 | 0.088761 | 0.088761 | 0.0 | 0.08 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449.00 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270718.0 ave 270718 max 270718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270718 Ave neighs/atom = 135.35900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.40316783778, Press = -0.0497042203802539 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13501.277 -13501.277 -13568.168 -13568.168 258.87757 258.87757 31933.462 31933.462 -1706.2041 -1706.2041 80000 -13503.755 -13503.755 -13568.8 -13568.8 251.72903 251.72903 31883.684 31883.684 2014.0273 2014.0273 Loop time of 113.981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.661 hours/ns, 8.773 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 | 113.85 | 113.85 | 113.85 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026787 | 0.026787 | 0.026787 | 0.0 | 0.02 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.088615 | 0.088615 | 0.088615 | 0.0 | 0.08 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401.00 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270638.0 ave 270638 max 270638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270638 Ave neighs/atom = 135.31900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374278708698, Press = -0.30143772903988 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13503.755 -13503.755 -13568.8 -13568.8 251.72903 251.72903 31883.684 31883.684 2014.0273 2014.0273 81000 -13503.645 -13503.645 -13569.158 -13569.158 253.54314 253.54314 31872.502 31872.502 2742.6525 2742.6525 Loop time of 113.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.658 hours/ns, 8.774 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 | 113.84 | 113.84 | 113.84 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027207 | 0.027207 | 0.027207 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088934 | 0.088934 | 0.088934 | 0.0 | 0.08 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443.00 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270868.0 ave 270868 max 270868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270868 Ave neighs/atom = 135.43400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.369984882787, Press = 0.439030633902905 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13503.645 -13503.645 -13569.158 -13569.158 253.54314 253.54314 31872.502 31872.502 2742.6525 2742.6525 82000 -13503.816 -13503.816 -13568.481 -13568.481 250.2598 250.2598 31899.299 31899.299 750.70738 750.70738 Loop time of 114.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.846 hours/ns, 8.723 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 | 114.52 | 114.52 | 114.52 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027581 | 0.027581 | 0.027581 | 0.0 | 0.02 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088503 | 0.088503 | 0.088503 | 0.0 | 0.08 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492.00 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270808.0 ave 270808 max 270808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270808 Ave neighs/atom = 135.40400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329826535326, Press = 0.750550622271017 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13503.816 -13503.816 -13568.481 -13568.481 250.2598 250.2598 31899.299 31899.299 750.70738 750.70738 83000 -13504.773 -13504.773 -13569.184 -13569.184 249.27588 249.27588 31918.557 31918.557 -825.24251 -825.24251 Loop time of 113.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.549 hours/ns, 8.805 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 | 113.45 | 113.45 | 113.45 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027228 | 0.027228 | 0.027228 | 0.0 | 0.02 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.088565 | 0.088565 | 0.088565 | 0.0 | 0.08 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442.00 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270746.0 ave 270746 max 270746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270746 Ave neighs/atom = 135.37300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.316353282821, Press = 0.562512750878206 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13504.773 -13504.773 -13569.184 -13569.184 249.27588 249.27588 31918.557 31918.557 -825.24251 -825.24251 84000 -13503.31 -13503.31 -13568.881 -13568.881 253.76564 253.76564 31919.948 31919.948 -953.72021 -953.72021 Loop time of 113.376 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.493 hours/ns, 8.820 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 | 113.25 | 113.25 | 113.25 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027057 | 0.027057 | 0.027057 | 0.0 | 0.02 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.088069 | 0.088069 | 0.088069 | 0.0 | 0.08 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431.00 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270612.0 ave 270612 max 270612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270612 Ave neighs/atom = 135.30600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.300602316242, Press = 0.315911235743929 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13503.31 -13503.31 -13568.881 -13568.881 253.76564 253.76564 31919.948 31919.948 -953.72021 -953.72021 85000 -13503.682 -13503.682 -13568.425 -13568.425 250.56368 250.56368 31904.278 31904.278 415.2425 415.2425 Loop time of 113.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.417 hours/ns, 8.842 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 | 112.98 | 112.98 | 112.98 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 0.02 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.087677 | 0.087677 | 0.087677 | 0.0 | 0.08 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4451.00 ave 4451 max 4451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270644.0 ave 270644 max 270644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270644 Ave neighs/atom = 135.32200 Neighbor list builds = 0 Dangerous builds = 0 31909.1315494804 LAMMPS calculation completed