LAMMPS (24 Jan 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 = 5.61687 5.61687 5.61687 Created orthogonal box = (0 0 0) to (56.1687 56.1687 56.1687) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00110316 secs Initial system volume: 177207.636468567 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 = 13.1448 ghost atom cutoff = 13.1448 binsize = 6.5724, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.1448 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6697.2024 -6697.2024 -6838.3968 -6838.3968 273.15 273.15 177207.64 177207.64 851.04343 851.04343 1000 -6542.4958 -6542.4958 -6687.9885 -6687.9885 281.4656 281.4656 180537.49 180537.49 -24.970335 -24.970335 Loop time of 39.2169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.894 hours/ns, 25.499 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.529 | 38.529 | 38.529 | 0.0 | 98.25 Neigh | 0.24029 | 0.24029 | 0.24029 | 0.0 | 0.61 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 0.31 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.28204 | 0.28204 | 0.28204 | 0.0 | 0.72 Other | | 0.04485 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825648 ave 825648 max 825648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825648 Ave neighs/atom = 206.412 Neighbor list builds = 5 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6542.4958 -6542.4958 -6687.9885 -6687.9885 281.4656 281.4656 180537.49 180537.49 -24.970335 -24.970335 2000 -6561.4582 -6561.4582 -6696.6829 -6696.6829 261.60129 261.60129 180409.92 180409.92 -101.57052 -101.57052 Loop time of 46.4061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.862 ns/day, 12.891 hours/ns, 21.549 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.332 | 45.332 | 45.332 | 0.0 | 97.68 Neigh | 0.46559 | 0.46559 | 0.46559 | 0.0 | 1.00 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.23 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.44336 | 0.44336 | 0.44336 | 0.0 | 0.96 Other | | 0.0589 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827872 ave 827872 max 827872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827872 Ave neighs/atom = 206.968 Neighbor list buil = 8 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6519.8065 -6519.8065 -6676.2834 -6676.2834 302.71514 302.71514 180581.94 180581.94 179.35456 179.35456 3000 -6500.7124 -6500.7124 -6667.2516 -6667.2516 322.18138 322.18138 181118.06 181118.06 -81.69115 -81.69115 Loop time of 33.0154 on 1 procs for 1000 steps with 4000 atoms Performance: 2.617 ns/day, 9.171 hours/ns, 30.289 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.283 | 32.283 | 32.283 | 0.0 | 97.78 Neigh | 0.31609 | 0.31609 | 0.31609 | 0.0 | 0.96 Comm | 0.073931 | 0.073931 | 0.073931 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30364 | 0.30364 | 0.30364 | 0.0 | 0.92 Other | | 0.03883 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825424 ave 825424 max 825424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825424 Ave neighs/atom = 206.356 Neighbor list builds = 8 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6500.7124 -6500.7124 -6667.2516 -6667.2516 322.18138 322.18138 181118.06 181118.06 -81.69115 -81.69115 4000 -6511.973 -6511.973 -6673.3198 -6673.3198 312.13622 312.13622 180845.62 180845.62 20.830961 20.830961 Loop time of 42.4959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.804 hours/ns, 23.532 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.495 | 41.495 | 41.495 | 0.0 | 97.64 Neigh | 0.33555 | 0.33555 | 0.33555 | 0.0 | 0.79 Comm | 0.13606 | 0.13606 | 0.13606 | 0.0 | 0.32 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.4643 | 0.4643 | 0.4643 | 0.0 | 1.09 Other | | 0.06491 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825966 ave 825966 max 825966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825966 Ave neighs/atom = 206.492 Neighbor list builds = 8 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6511.973 -6511.973 -6673.3198 -6673.3198 312.13622 312.13622 180845.62 180845.62 20.830961 20.830961 5000 -6509.4183 -6509.4183 -6671.9176 -6671.9176 314.3659 314.3659 180977.46 180977.46 -67.575547 -67.575547 Loop time of 41.0007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.389 hours/ns, 24.390 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.915 | 39.915 | 39.915 | 0.0 | 97.35 Neigh | 0.52711 | 0.52711 | 0.52711 | 0.0 | 1.29 Comm | 0.12273 | 0.12273 | 0.12273 | 0.0 | 0.30 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3788 | 0.3788 | 0.3788 | 0.0 | 0.92 Other | | 0.05711 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826716 ave 826716 max 826716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826716 Ave neighs/atom = 206.679 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 308.610414350013, Press = -8.7769507613399 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6509.4183 -6509.4183 -6671.9176 -6671.9176 314.3659 314.3659 180977.46 180977.46 -67.575547 -67.575547 6000 -6509.1553 -6509.1553 -6669.9155 -6669.9155 311.0015 311.0015 180718.94 180718.94 182.73159 182.73159 Loop time of 40.0058 on 1 procs for 1000 steps with 4000 atoms Performance: 2.160 ns/day, 11.113 hours/ns, 24.996 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 | 39.015 | 39.015 | 39.015 | 0.0 | 97.52 Neigh | 0.51313 | 0.51313 | 0.51313 | 0.0 | 1.28 Comm | 0.12629 | 0.12629 | 0.12629 | 0.0 | 0.32 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31225 | 0.31225 | 0.31225 | 0.0 | 0.78 Other | | 0.03934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826660 ave 826660 max 826660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826660 Ave neighs/atom = 206.665 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.26220184327, Press = -0.588506795082543 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6509.1553 -6509.1553 -6669.9155 -6669.9155 311.0015 311.0015 180718.94 180718.94 182.73159 182.73159 7000 -6508.045 -6508.045 -6668.3681 -6668.3681 310.15602 310.15602 181254.6 181254.6 -256.40363 -256.40363 Loop time of 38.0601 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.572 hours/ns, 26.274 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.291 | 37.291 | 37.291 | 0.0 | 97.98 Neigh | 0.3175 | 0.3175 | 0.3175 | 0.0 | 0.83 Comm | 0.083991 | 0.083991 | 0.083991 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31599 | 0.31599 | 0.31599 | 0.0 | 0.83 Other | | 0.05209 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram:0 0 0 0 0 0 0 0 0 FullNghs: 826904 ave 826904 max 826904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826904 Ave neighs/atom = 206.726 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.026481717153, Press = -1.17314681179591 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6529.4195 -6529.4195 -6677.7034 -6677.7034 286.86526 286.86526 181108.95 181108.95 -345.85096 -345.85096 8000 -6530.0714 -6530.0714 -6680.5566 -6680.5566 291.1238 291.1238 180547.36 180547.36 106.03343 106.03343 Loop time of 40.3674 on 1 procs for 1000 steps with 4000 atoms Performance: 2.140 ns/day, 11.213 hours/ns, 24.772 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.445 | 39.445 | 39.445 | 0.0 | 97.71 Neigh | 0.45842 | 0.45842 | 0.45842 | 0.0 | 1.14 Comm | 0.086845 | 0.086845 | 0.086845 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34861 | 0.34861 | 0.34861 | 0.0 | 0.86 Other | | 0.02858 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828514 ave 828514 max 828514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828514 Ave neighs/atom = 207.129 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.209505715176, Press = 5.39343605535458 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6530.0714 -6530.0714 -6680.5566 -6680.5566 291.1238 291.1238 180547.36 180547.36 106.03343 106.03343 9000 -6534.6168 -6534.6168 -6683.6791 -6683.6791 288.37113 288.37113 180497 180497 93.251948 93.251948 Loop time of 37.6093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.297 ns/day, 10.447 hours/ns, 26.589 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.688 | 36.688 | 36.688 | 0.0 | 97.55 Neigh | 0.358 | 0.358 | 0.358 | 0.0 | 0.95 Comm | 0.14026 | 0.14026 | 0.14026 | 0.0 | 0.37 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.35295 | 0.35295 | 0.35295 | 0.0 | 0.94 Other | | 0.07054 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826156 ave 826156 max 826156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826156 Ave neighs/atom = 206.539 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.159855344847, Press = -0.552131691384394 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6534.6168 -6534.6168 -6683.6791 -6683.6791 288.37113 288.37113 180497 180497 93.251948 93.251948 10000 -6527.91 -6527.91 -6681.2336 -667.3673 317.90634 317.90634 180947.22 180947.22 39.04285 39.04285 Loop time of 31.616 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.782 hours/ns, 31.630 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.925 | 30.925 | 30.925 | 0.0 | 97.81 Neigh | 0.29476 | 0.29476 | 0.29476 | 0.0 | 0.93 Comm | 0.082986 | 0.082986 | 0.082986 | 0.0 | 0.26 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.28754 | 0.28754 | 0.28754 | 0.0 | 0.91 Other | | 0.02589 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826386 ave 826386 max 826386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826386 Ave neighs/atom = 206.596 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.715669404836, Press = 1.85624655553642 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6503.0379 -6503.0379 -6667.3673 -6667.3673 317.90634 317.90634 180947.22 180947.22 39.04285 39.04285 11000 -6510.9354 -6510.9354 -6670.5369 -6670.5369 308.76004 308.76004 180917.77 180917.77 -4.7127969 -4.7127969 Loop time of 36.1645 on 1 procs for 1000 steps with 4000 atoms Performance: 2.389 ns/day, 10.046 hours/ns, 27.651 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.342 | 35.342 | 35.342 | 0.0 | 97.72 Neigh | 0.36322 | 0.36322 | 0.36322 | 0.0 | 1.00 Comm | 0.093502 | 0.093502 | 0.093502 | 0.0 | 0.26 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34002 | 0.34002 | 0.34002 | 0.0 | 0.94 Other | | 0.02611 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825896 ave 825896 max 825896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825896 Ave neighs/atom = 206.474 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.946903209842, Press = -1.5731460520451 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6510.9354 -6510.9354 -6670.5369 -6670.5369 308.76004 308.76004 180917.77 180917.77 -4.7127969 -4.7127969 12000 -6502.9897 -6502.9897 -6667.2299 -6667.2299 317.73376 317.73376 181036.13 181036.13 -23.074827 -23.074827 Loop time of 37.9177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.533 hours/ns, 26.373 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.077 | 37.077 | 37.077 | 0.0 | 97.78 Neigh | 0.40447 | 0.40447 | 0.40447 | 0.0 | 1.07 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30888 | 0.30888 | 0.30888 | 0.0 | 0.81 Other | | 0.0262 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826586 ave 826586 max 826586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826586 Ave neighs/atom = 206.647 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.284337402482, Press = 0.951790939688304 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6502.9897 -6502.9897 -6667.2299 -6667.2299 317.73376 317.73376 181036.13 181036.13 -23.074827 -23.074827 13000 -6508.4375 -6508.4375 -6669.6156 -6669.6156 311.80991 311.80991 180944.5 180944.5 0.88391029 0.88391029 Loop time of 34.4264 on 1 procs for 1000 steps with 4000 atoms Performance: 2.510 ns/day, 9.563 hours/ns, 29.047 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 | 33.574 | 33.574 | 33.574 | 0.0 | 97.52 Neigh | 0.43853 | 0.43853 | 0.43853 | 0.0 | 1.27 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 0.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26173 | 0.26173 | 0.26173 | 0.0 | 0.76 Other | | 0.03892 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825892 ave 825892 max 825892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825892 Ave neighs/atom = 206.473 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.136185303808, Press = -1.76230215531145 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6508.4375 -6508.4375 -6669.6156 -6669.6156 311.80991 311.80991 180944.5 180944.5 0.88391029 0.88391029 14000 -6507.1483 -6507.1483 -6667.4905 -6667.4905 310.19295 310.19295 181044.01 181044.01 -63.42004 -63.42004 Loop time of 35.6031 on 1 procs for 1000 steps with 4000 atoms Performance: 2.427 ns/day, 9.890 hours/ns, 28.087 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.804 | 34.804 | 34.804 | 0.0 | 97.76 Neigh | 0.32233 | 0.32233 | 0.32233 | 0.0 | 0.91 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.33 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32601 | 0.32601 | 0.32601 | 0.0 | 0.92 Other | | 0.032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826400 ave 826400 max 826400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826400 Ave neighs/atom = 206.6 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.056058302698, Press = 1.33771403023666 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_mel_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6526.8349 -6526.8349 -6679.2345 -6679.2345 294.82722 294.82722 180325 180325 340.47827 340.47827 15000 -6536.9288 -6536.9288 -6683.5369 -6683.5369 283.62324 283.62324 180737.9 180737.9 -119.42536 -119.42536 Loop time of 38.1588 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.600 hours/ns, 26.206 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.238 | 37.238 | 37.238 | 0.0 | 97.59 Neigh | 0.37957 | 0.37957 | 0.37957 | 0.0 | 0.99 Comm | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.43 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.34993 | 0.34993 | 0.34993 | 0.0 | 0.92 Other | | 0.02662 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827016 ave 827016 max 827016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827016 Ave neighs/atom = 206.754 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.18686918355, Press = -1.09983622880995 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6536.9288 -6536.9288 -6683.5369 -6683.5369 283.62324 283.62324 180737.9 180737.9 -119.42536 -119.42536 16000 -6528.7461 -6528.7461 -6679.5231 -6679.5231 291.68836 291.68836 180725.61 180725.61 -20.579004 -20.579004 Loop time of 44.7022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.417 hours/ns, 22.370 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.732 | 43.732 | 43.732 | 0.0 | 97.83 Neigh | 0.38152 | 0.38152 | 0.38152 | 0.0 | 0.85 Comm | 0.11834 | 0.11834 | 0.11834 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.42851 | 0.42851 | 0.42851 | 0.0 | 0.96 Other | | 0.04231 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826828 ave 826828 max 826828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826828 Ave neighs/atom = 206.707 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 292.990099753757, Press = 1.06870665914106 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6528.7461 -6528.7461 -6679.5231 -6679.5231 291.68836 291.68836 180725.61 180725.61 -20.579004 -20.579004 17000 -6530.5806 -6530.5806 -6684.8292 -6684.8292 298.40437 298.40437 180575.38 180575.38 43.722053 43.722053 Loop time of 45.1073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.530 hours/ns, 22.169 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 | 44.159 | 45.87 | 45.87 | 0.0 | 97.61 Neigh | 0.53757 | 0.53757 | 0.53757 | 0.0 | 1.14 Comm | 0.18945 | 0.18945 | 0.18945 | 0.0 | 0.40 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.37063 | 0.37063 | 0.37063 | 0.0 | 0.79 Other | | 0.0263 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825470 ave 825470 max 825470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825470 Ave neighs/atom = 206.368 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.785856780622, Press = -0.0241786818900818 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6486.6587 -6486.6587 -6658.7087 -6658.7087 332.84247 332.84247 180914.34 180914.34 253.35034 253.35034 18000 -6484.0614 -6484.0614 -6658.0915 -6658.0915 336.67302 336.67302 181523.73 181523.73 -245.04223 -245.04223 Loop time of 39.7016 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.028 hours/ns, 25.188 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.616 | 38.616 | 38.616 | 0.0 | 97.26 Neigh | 0.61175 | 0.61175 | 0.61175 | 0.0 | 1.54 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31067 | 0.31067 | 0.31067 | 0.0 | 0.78 Other | | 0.04452 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827824 ave 827824 max 827824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827824 Ave neighs/atom = 206.956 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.76671587128, Press = 2.10179989994639 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6484.0614 -6484.0614 -6658.0915 -6658.0915 336.67302 336.67302 181523.73 181523.73 -245.04223 -245.04223 19000 -6490.1605 -6490.1605 -6660.4947 -6660.4947 329.52312 329.52312 181287.21 181287.21 -107.78119 -107.78119 Loop time of 44.1633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.268 hours/ns, 22.643 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.01 | 43.01 | 43.01 | 0.0 | 97.39 Neigh | 0.59141 | 0.59141 | 0.59141 | 0.0 | 1.34 Comm | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.30 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.39797 | 0.39797 | 0.39797 | 0.0 | 0.90 Other | | 0.02927 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824846 ave 824846 max 824846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824846 Ave neighs/atom = 206.212 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.686679540702, Press = -1.42154096737571 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6490.1605 -6490.1605 -6660.4947 -6660.4947 329.52312 329.52312 181287.21 181287.21 -107.78119 -107.78119 20000 -6485.7476 -6485.7476 -6659.5038 -6659.5038 336.14326 336.14326 180952.79 180952.79 214.01743 214.01743 Loop time of 38.9323 on 1 procs for 1000 steps with 4000 atoms Performance: 2.219 ns/day, 10.815 hours/ns, 25.686 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 | 37.916 | 37.916 | 37.916 | 0.0 | 97.39 Neigh | 0.48313 | 0.48313 | 0.48313 | 0.0 | 1.24 Comm | 0.1448 | 0.1448 | 0.1448 | 0.0 | 0.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33547 | 0.33547 | 0.33547 | 0.0 | 0.86 Other | | 0.0525 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826716 ave 826716 max 826716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826716 Ave neighs/atom = 206.679 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.696304192934, Press = 1.10588066786146 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6485.7476 -6485.7476 -6659.5038 -6659.5038 336.14326 336.14326 180952.79 180952.79 214.01743 214.01743 21000 -6487.5943 -6487.5943 -6662.8809 -6662.8809 339.10368 339.10368 181371.58 181371.58 -184.80955 -184.80955 Loop time of 39.4814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.967 hours/ns, 25.328 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.482 | 38.482 | 38.482 | 0.0 | 97.47 Neigh | 0.49229 | 0.49229 | 0.49229 | 0.0 | 1.25 Comm | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.28 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.35544 | 0.35544 | 0.35544 | 0.0 | 0.90 Other | | 0.03928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824768 ave 824768 max 824768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824768 Ave neighs/atom = 206.192 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.666990161877, Press = 0.473986779319154 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6487.5943 -6487.5943 -6662.8809 -6662.8809 339.10368 339.10368 181371.58 181371.58 -184.80955 -184.80955 22000 -6488.6783 -6488.6783 -6661.1148 -6661.1148 333.58999 333.58999 181056.88 181056.88 84.444112 84.444112 Loop time of 36.9421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.262 hours/ns, 27.069 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.047 | 36.047 | 36.047 | 0.0 | 97.58 Neigh | 0.40819 | 0.40819 | 0.40819 | 0.0 | 1.10 Comm | 0.10084 | 0.10084 | 0.10084 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.33392 | 0.33392 | 0.33392 | 0.0 | 0.90 Other | | 0.05239 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825178 ave 825178 max 825178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825178 Ave neighs/atom = 206.294 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.725577138089, Press = 0.217219398071183 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6488.6783 -6488.6783 -6661.1148 -6661.1148 333.58999 333.58999 181056.88 181056.88 84.444112 84.444112 23000 -6488.5223 -6488.5223 -6661.5224 -6661.5224 334.68049 334.68049 181284.91 181284.91 -105.95917 -105.95917 Loop time of 50.1772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.938 hours/ns, 19.929 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.934 | 48.934 | 48.934 | 0.0 | 97.52 Neigh | 0.58385 | 0.58385 | 0.58385 | 0.0 | 1.16 Comm | 0.14537 | 0.14537 | 0.14537 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.47399 | 0.47399 | 0.47399 | 0.0 | 0.94 Other | | 0.04032 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826434 ave 826434 max 826434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826434 Ave neighs/atom = 206.608 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.670786733215, Press = 1.02094587980951 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6488.5223 -6488.5223 -6661.5224 -6661.5224 334.68049 334.68049 181284.91 181284.91 -105.95917 -105.95917 24000 -6484.4567 -6484.4567 -6657.8578 -6657.8578 335.4562 335.4562 181396.42 181396.42 -150.48088 -150.48088 Loop time of 38.087 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.580 hours/ns, 26.256 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.077 | 37.077 | 37.077 | 0.0 | 97.35 Neigh | 0.53472 | 0.53472 | 0.53472 | 0.0 | 1.40 Comm | 0.099176 | 0.099176 | 0.099176 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31094 | 0.31094 | 0.31094 | 0.0 | 0.82 Other | | 0.06545 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 823280 ave 823280 max 823280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823280 Ave neighs/atom = 205.82 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.727034948105, Press = -0.790158503898223 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6484.4567 -6484.4567 -6657.8578 -6657.8578 335.4562 335.4562 181396.42 181396.42 -150.48088 -150.48088 25000 -6487.7242 -6487.7242 -6660.9095 -6660.9095 335.0387 335.0387 180963.97 180963.97 181.05979 181.05979 Loop time of 39.9557 on 1 procs for 1000 steps with 4000 atoms Performance: 2.162 ns/day, 11.099 hours/ns, 25.028 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.08 | 39.08 | 39.08 | 0.0 | 97.81 Neigh | 0.44293 | 0.44293 | 0.44293 | 0.0 | 1.11 Comm | 0.10528 | 0.10528 | 0.10528 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.30114 | 0.30114 | 0.30114 | 0.0 | 0.75 Other | | 0.02661 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826350 ave 826350 max 826350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826350 Ave neighs/atom = 206.588 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.686020662341, Press = 0.966609548333577 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6487.7242 -6487.7242 -6660.9095 -6660.9095 335.0387 335.0387 180963.97 180963.97 181.05979 181.05979 26000 -6490.2776 -6490.2776 -6660.7487 -6660.7487 329.78792 329.78792 181435.22 181435.22 -242.62912 -242.62912 Loop time of 39.8007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.056 hours/ns, 25.125 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.77 | 38.77 | 38.77 | 0.0 | 97.41 Neigh | 0.51654 | 0.51654 | 0.51654 | 0.0 | 1.30 Comm | 0.093721 | 0.093721 | 0.093721 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37801 | 0.37801 | 0.37801 | 0.0 | 0.95 Other | | 0.04223 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824362 ave 824362 max 824362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824362 Ave neighs/atom = 206.09 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.689184941566, Press = 0.0450963076875066 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6490.2776 -6490.2776 -6660.7487 -6660.7487 329.78792 329.78792 181435.22 181435.22 -242.62912 -242.62912 27000 -6484.9772 -6484.9772 -6661.6071 -6661.6071 341.70261 341.70261 181026.84 181026.84 129.87386 129.87386 Loop time of 34.9344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.473 ns/day, 9.704 hours/ns, 28.625 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 | 34.036 | 34.036 | 34.036 | 0.0 | 97.43 Neigh | 0.40984 | 0.40984 | 0.40984 | 0.0 | 1.17 Comm | 0.098612 | 0.098612 | 0.098612 | 0.0 | 0.28 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.3329 | 0.3329 | 0.3329 | 0.0 | 0.95 Other | | 0.05691 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824870 ave 824870 max 824870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824870 Ave neighs/atom = 206.218 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.616987077549, Press = 0.322913279391358 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6484.9772 -6484.9772 -6661.6071 -6661.6071 341.70261 341.70261 181026.84 181026.84 129.87386 129.87386 28000 -6493.8065 -6493.8065 -6663.3747 -6663.3747 328.04114 328.04114 181167.64 181167.64 -53.191414 -53.191414 Loop time of 37.54 on 1 procs for 1000 steps with 4000 atoms Performance: 2.302 ns/day, 10.428 hours/ns, 26.638 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 | 36.531 | 36.531 | 36.531 | 0.0 | 97.31 Neigh | 0.54836 | 0.54836 | 0.54836 | 0.0 | 1.46 Comm | 0.093126 | 0.093126 | 0.093126 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34057 | 0.34057 | 0.34057 | 0.0 | 0.91 Other | | 0.02643 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825662 ave 825662 max 825662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825662 Ave neighs/atom = 206.416 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.644709875309, Press = 0.378008062558627 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6493.8065 -6493.8065 -6663.3747 -6663.3747 328.04114 328.04114 181167.64 181167.64 -53.191414 -53.191414 29000 -6488.057 -6488.057 -6659.5416 -6659.5416 331.74846 331.74846 181085.25 181085.25 91.065832 91.065832 Loop time of 33.0783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.612 ns/day, 9.188 hours/ns, 30.231 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.234 | 32.234 | 32.234 | 0.0 | 97.45 Neigh | 0.40165 | 0.40165 | 0.40165 | 0.0 | 1.21 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27966 | 0.27966 | 0.27966 | 0.0 | 0.85 Other | | 0.04437 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825438 ave 825438 max 825438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825438 Ave neighs/atom = 206.359 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.63490276163, Press = 0.244148087098059 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6488.057 -6488.057 -6659.5416 -6659.5416 331.74846 331.74846 181085.25 181085.25 91.065832 91.065832 30000 -6492.6588 -6492.6588 -6661.9716 -6661.9716 327.54699 327.54699 181223.82 181223.82 -86.7551 -86.7551 Loop time of 33.8208 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.395 hours/ns, 29.568 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.05 | 33.05 | 33.05 | 0.0 | 97.72 Neigh | 0.36237 | 0.36237 | 0.36237 | 0.0 | 1.07 Comm | 0.10556 | 0.10556 | 0.10556 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26414 | 0.26414 | 0.26414 | 0.0 | 0.78 Other | | 0.0392 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825896 ave 825896 max 825896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825896 Ave neighs/atom = 206.474 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.637226814032, Press = 0.364788309875308 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6492.6588 -6492.6588 -6661.9716 -6661.9716 327.54699 327.54699 181223.82 181223.82 -86.7551 -86.7551 31000 -6486.8555 -6486.8555 -6655.7839 -6655.7839 326.80339 326.80339 181016.15 181016.15 178.96259 178.96259 Loop time of 30.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.788 ns/day, 8.609 hours/ns, 32.266 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.148 | 30.148 | 30.148 | 0.0 | 97.28 Neigh | 0.40246 | 0.40246 | 0.40246 | 0.0 | 1.30 Comm | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.39 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29491 | 0.29491 | 0.29491 | 0.0 | 0.95 Other | | 0.02586 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825878 ave 825878 max 825878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825878 Ave neighs/atom = 206.47 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.604616354279, Press = -0.00655855821972587 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6486.8555 -6486.8555 -6655.7839 -6655.7839 326.80339 326.80339 181016.15 181016.15 178.96259 178.96259 32000 -6490.0544 -6490.0544 -6663.3009 -6663.3009 335.15714 335.15714 181142.85 181142.85 -8.8439909 -8.8439909 Loop time of 30.7059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.529 hours/ns, 32.567 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 | 29.915 | 29.915 | 29.915 | 0.0 | 97.42 Neigh | 0.3972 | 0.3972 | 0.3972 | 0.0 | 1.29 Comm | 0.074447 | 0.074447 | 0.074447 | 0.0 | 0.24 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.25909 | 0.25909 | 0.25909 | 0.0 | 0.84 Other | | 0.06036 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827162 ave 827162 max 827162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827162 Ave neighs/atom = 206.791 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.644784272369, Press = 0.766418197790875 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6490.0544 -6490.0544 -6663.3009 -6663.3009 335.15714 335.15714 181142.85 181142.85 -8.8439909 -8.8439909 33000 -6482.8177 -6482.8177 -6655.1013 -6655.1013 333.29413 333.29413 181447.14 181447.14 -149.20338 -149.20338 Loop time of 30.773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.548 hours/ns, 32.496 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.998 | 29.998 | 29.998 | 0.0 | 97.48 Neigh | 0.37881 | 0.37881 | 0.37881 | 0.0 | 1.23 Comm | 0.074359 | 0.074359 | 0.074359 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29525 | 0.29525 | 0.29525 | 0.0 | 0.96 Other | | 0.02629 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824946 ave 824946 max 824946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824946 Ave neighs/atom = 206.237 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.665725811092, Press = -0.241950711574479 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6482.8177 -6482.8177 -6655.1013 -6655.1013 333.29413 333.29413 181447.14 181447.14 -149.20338 -149.20338 34000 -6486.286 -6486.286 -6660.9876 -6660.9876 337.97197 337.97197 180926.89 180926.89 214.30556 214.30556 Loop time of 30.2823 on 1 procs for 1000 steps with 4000 atoms Performance: 2.853 ns/day, 8.412 hours/ns, 33.023 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.5 | 29.5 | 29.5 | 0.0 | 97.42 Neigh | 0.37966 | 0.37966 | 0.37966 | 0.0 | 1.25 Comm | 0.086247 | 0.086247 | 0.086247 | 0.0 | 0.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29111 | 0.29111 | 0.29111 | 0.0 | 0.96 Other | | 0.02543 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826330 ave 826330 max 826330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826330 Ave neighs/atom = 206.583 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.736656695408, Press = 0.456070416938102 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6486.286 -6486.286 -6660.9876 -6660.9876 337.97197 337.97197 180926.89 180926.89 214.30556 214.30556 35000 -6493.6779 -6493.6779 -6661.9144 -6661.9144 325.46488 325.46488 181266.34 181266.34 -125.78687 -125.78687 Loop time of 27.5288 on 1 procs for 1000 steps with 4000 atoms Performance: 3.139 ns/day, 7.647 hours/ns, 36.326 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.904 | 26.904 | 26.904 | 0.0 | 97.73 Neigh | 0.2851 | 0.2851 | 0.2851 | 0.0 | 1.04 Comm | 0.075653 | 0.075653 | 0.075653 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23694 | 0.23694 | 0.23694 | 0.0 | 0.86 Other | | 0.02671 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825486 ave 825486 max 825486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825486 Ave neighs/atom = 206.371 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.679942897293, Press = 0.235964354311088 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6493.6779 -6493.6779 -6661.9144 -6661.9144 325.46488 325.46488 181266.34 181266.34 -125.78687 -125.78687 36000 -6483.9151 -6483.9151 -6658.9022 -6658.9022 338.52446 338.52446 181100.24 181100.24 99.89507 99.89507 Loop time of 25.397 on 1 procs for 1000 steps with 4000 atoms Performance: 3.402 ns/day, 7.055 hours/ns, 39.375 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.779 | 24.779 | 24.779 | 0.0 | 97.57 Neigh | 0.27511 | 0.27511 | 0.27511 | 0.0 | 1.08 Comm | 0.093168 | 0.093168 | 0.093168 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22435 | 0.22435 | 0.22435 | 0.0 | 0.88 Other | | 0.02547 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824208 ave 824208 max 824208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824208 Ave neighs/atom = 206.052 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.687650187049, Press = 0.104940043411145 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6483.9151 -6483.9151 -6658.9022 -6658.9022 338.52446 338.52446 181100.24 181100.24 99.89507 99.89507 37000 -6488.8662 -6488.8662 -6660.9692 -6660.9692 332.94503 332.94503 181304.39 181304.39 -113.78737 -113.78737 Loop time of 25.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 3.352 ns/day, 7.161 hours/ns, 38.792 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 | 25.139 | 25.139 | 25.139 | 0.0 | 97.52 Neigh | 0.30633 | 0.30633 | 0.30633 | 0.0 | 1.19 Comm | 0.074549 | 0.074549 | 0.074549 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23187 | 0.23187 | 0.23187 | 0.0 | 0.90 Other | | 0.02631 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824748 ave 824748 max 824748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824748 Ave neighs/atom = 206.187 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.75053259137, Press = 0.146466666100252 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6488.8662 -6488.8662 -6660.9692 -6660.9692 332.94503 332.94503 181304.39 181304.39 -113.78737 -113.78737 38000 -6483.7867 -6483.7867 -6659.6725 -6659.6725 340.26308 340.26308 181138.63 181138.63 79.446517 79.446517 Loop time of 23.5019 on 1 procs for 1000 steps with 4000 atoms Performance: 3.676 ns/day, 6.528 hours/ns, 42.550 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.926 | 22.926 | 22.926 | 0.0 | 97.55 Neigh | 0.26709 | 0.26709 | 0.26709 | 0.0 | 1.14 Comm | 0.068017 | 0.068017 | 0.068017 | 0.0 | 0.29 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21737 | 0.21737 | 0.21737 | 0.0 | 0.92 Other | | 0.02379 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824702 ave 824702 max 824702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824702 Ave neighs/atom = 206.175 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.791677124443, Press = 0.0729205357166138 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6483.7867 -6483.7867 -6659.6725 -6659.6725 340.26308 340.26308 181138.63 181138.63 79.446517 79.446517 39000 -6486.4831 -6486.4831 -6659.499 -6659.499 334.71093 334.71093 181335.63 181335.63 -117.6207 -117.6207 Loop time of 23.8269 on 1 procs for 1000 steps with 4000 atoms Performance: 3.626 ns/day, 6.619 hours/ns, 41.969 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 | 23.231 | 23.231 | 23.231 | 0.0 | 97.50 Neigh | 0.28641 | 0.28641 | 0.28641 | 0.0 | 1.20 Comm | 0.069449 | 0.069449 | 0.069449 | 0.0 | 0.29 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.21539 | 0.21539 | 0.21539 | 0.0 | 0.90 Other | | 0.02418 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825774 ave 825774 max 825774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825774 Ave neighs/atom = 206.444 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.80533559718, Press = 0.599530928693892 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6486.4831 -6486.4831 -6659.499 -6659.499 334.71093 334.71093 181335.63 181335.63 -117.6207 -117.6207 40000 -6486.4906 -6486.4906 -6658.7616 -6658.7616 333.26996 333.26996 181257.18 181257.18 -41.26487 -41.26487 Loop time of 26.1361 on 1 procs for 1000 steps with 4000 atoms Performance: 3.306 ns/day, 7.260 hours/ns, 38.261 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.494 | 25.494 | 25.494 | 0.0 | 97.54 Neigh | 0.30799 | 0.30799 | 0.30799 | 0.0 | 1.18 Comm | 0.077609 | 0.077609 | 0.077609 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23062 | 0.23062 | 0.23062 | 0.0 | 0.88 Other | | 0.02632 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 823554 ave 823554 max 823554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823554 Ave neighs/atom = 205.888 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.845653039031, Press = -0.328340184251181 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6486.4906 -6486.4906 -6658.7616 -6658.7616 333.26996 333.26996 181257.18 181257.18 -41.26487 -41.26487 41000 -6487.0572 -6487.0572 -6661.6981 -6661.6981 337.85471 337.85471 180857.52 180857.52 268.25412 268.25412 Loop time of 25.3274 on 1 procs for 1000 steps with 4000 atoms Performance: 3.411 ns/day, 7.035 hours/ns, 39.483 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 | 24.681 | 24.681 | 24.681 | 0.0 | 97.45 Neigh | 0.31856 | 0.31856 | 0.31856 | 0.0 | 1.26 Comm | 0.073781 | 0.073781 | 0.073781 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22807 | 0.22807 | 0.22807 | 0.0 | 0.90 Other | | 0.02569 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825736 ave 825736 max 825736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825736 Ave neighs/atom = 206.434 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.888768791136, Press = 0.53259689175927 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6487.0572 -6487.0572 -6661.6981 -6661.6981 337.85471 337.85471 180857.52 180857.52 268.25412 268.25412 42000 -6487.5789 -6487.5789 -6658.4083 -6658.4083 330.48104 330.48104 181378.18 181378.18 -146.07118 -146.07118 Loop time of 25.0437 on 1 procs for 1000 steps with 4000 atoms Performance: 3.450 ns/day, 6.957 hours/ns, 39.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.428 | 24.428 | 24.428 | 0.0 | 97.54 Neigh | 0.29104 | 0.29104 | 0.29104 | 0.0 | 1.16 Comm | 0.072841 | 0.072841 | 0.072841 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22654 | 0.22654 | 0.22654 | 0.0 | 0.90 Other | | 0.02555 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824786 ave 824786 max 824786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824786 Ave neighs/atom = 206.196 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.899303692631, Press = 0.0782669352440937 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -6487.5789 -6487.5789 -6658.4083 -6658.4083 330.48104 330.48104 181378.18 181378.18 -146.07118 -146.07118 43000 -6488.7138 -6488.7138 -6659.8597 -6659.8597 331.09326 331.09326 181010.51 181010.51 137.91516 137.91516 Loop time of 25.7811 on 1 procs for 1000 steps with 4000 atoms Performance: 3.351 ns/day, 7.161 hours/ns, 38.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.11 | 25.11 | 25.11 | 0.0 | 97.40 Neigh | 0.33848 | 0.33848 | 0.33848 | 0.0 | 1.31 Comm | 0.074207 | 0.074207 | 0.074207 | 0.0 | 0.29 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23268 | 0.23268 | 0.23268 | 0.0 | 0.90 Other | | 0.02616 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825634 ave 825634 max 825634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825634 Ave neighs/atom = 206.409 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.884013093392, Press = 0.102932407271806 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -6488.7138 -6488.7138 -6659.8597 -6659.8597 331.09326 331.09326 181010.51 181010.51 137.91516 137.91516 44000 -6483.2706 -6483.2706 -6655.826 -6655.826 333.82024 333.82024 181360.9 181360.9 -86.060044 -86.060044 Loop time of 25.415 on 1 procs for 1000 steps with 4000 atoms Performance: 3.400 ns/day, 7.060 hours/ns, 39.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.788 | 24.788 | 24.788 | 0.0 | 97.53 Neigh | 0.29301 | 0.29301 | 0.29301 | 0.0 | 1.15 Comm | 0.073538 | 0.073538 | 0.073538 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23343 | 0.23343 | 0.23343 | 0.0 | 0.92 Other | | 0.02669 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825996 ave 825996 max 825996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825996 Ave neighs/atom = 206.499 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.920639914009, Press = 0.307743961844902 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -6483.2706 -6483.2706 -6655.826 -6655.826 333.82024 333.82024 181360.9 181360.9 -86.060044 -86.060044 45000 -6492.5672 -6492.5672 -6662.7945 -6662.7945 329.31618 329.31618 181094.7 181094.7 12.675665 12.675665 Loop time of 25.6077 on 1 procs for 1000 steps with 4000 atoms Performance: 3.374 ns/day, 7.113 hours/ns, 39.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.949 | 24.949 | 24.949 | 0.0 | 97.43 Neigh | 0.32563 | 0.32563 | 0.32563 | 0.0 | 1.27 Comm | 0.073973 | 0.073973 | 0.073973 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23251 | 0.23251 | 0.23251 | 0.0 | 0.91 Other | | 0.02617 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825888 ave 825888 max 825888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825888 Ave neighs/atom = 206.472 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.900347904877, Press = 0.0896210732038069 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -6492.5672 -6492.5672 -6662.7945 -6662.7945 329.31618 329.31618 181094.7 181094.7 12.675665 12.675665 46000 -6486.6759 -6486.6759 -6660.6938 -6660.6938 336.64945 336.64945 181088.29 181088.29 76.500332 76.500332 Loop time of 26.1303 on 1 procs for 1000 steps with 4000 atoms Performance: 3.306 ns/day, 7.258 hours/ns, 38.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.443 | 25.443 | 25.443 | 0.0 | 97.37 Neigh | 0.35129 | 0.35129 | 0.35129 | 0.0 | 1.34 Comm | 0.074978 | 0.074978 | 0.074978 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23454 | 0.23454 | 0.23454 | 0.0 | 0.90 Other | | 0.02671 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825526 ave 825526 max 825526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825526 Ave neighs/atom = 206.381 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.873140817063, Press = 0.186173644880918 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -6486.6759 -6486.6759 -6660.6938 -6660.6938 336.64945 336.64945 181088.29 181088.29 76.500332 76.500332 47000 -6485.9 -6485.9 -6660.6651 -6660.6651 338.09502 338.09502 181314.45 181314.45 -118.27637 -118.27637 Loop time of 25.3557 on 1 procs for 1000 steps with 4000 atoms Performance: 3.408 ns/day, 7.043 hours/ns, 39.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.731 | 24.731 | 24.731 | 0.0 | 97.54 Neigh | 0.29649 | 0.29649 | 0.29649 | 0.0 | 1.17 Comm | 0.073171 | 0.073171 | 0.073171 | 0.0 | 0.29 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.22922 | 0.22922 | 0.22922 | 0.0 | 0.90 Other | | 0.02591 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824850 ave 824850 max 824850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824850 Ave neighs/atom = 206.213 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.872564514135, Press = 0.0993513054039326 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -6485.9 -6485.9 -6660.6651 -6660.6651 338.09502 338.09502 181314.45 181314.45 -118.27637 -118.27637 48000 -6488.5913 -6488.5913 -6659.8522 -6659.8522 331.31573 331.31573 180912.64 180912.64 223.05587 223.05587 Loop time of 25.8082 on 1 procs for 1000 steps with 4000 atoms Performance: 3.348 ns/day, 7.169 hours/ns, 38.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.162 | 25.162 | 25.162 | 0.0 | 97.50 Neigh | 0.31212 | 0.31212 | 0.31212 | 0.0 | 1.21 Comm | 0.074534 | 0.074534 | 0.074534 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23337 | 0.23337 | 0.23337 | 0.0 | 0.90 Other | | 0.02623 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824974 ave 824974 max 824974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824974 Ave neighs/atom = 206.244 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.871220295032, Press = 0.000473600518305548 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -6488.5913 -6488.5913 -6659.8522 -6659.8522 331.31573 331.31573 180912.64 180912.64 223.05587 223.05587 49000 -6488.0561 -6488.0561 -6656.3662 -6656.3662 325.60742 325.60742 181423.91 181423.91 -163.82131 -163.82131 Loop time of 25.5839 on 1 procs for 1000 steps with 4000 atoms Performance: 3.377 ns/day, 7.107 hours/ns, 39.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.916 | 24.916 | 24.916 | 0.0 | 97.39 Neigh | 0.33693 | 0.33693 | 0.33693 | 0.0 | 1.32 Comm | 0.074267 | 0.074267 | 0.074267 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23045 | 0.23045 | 0.23045 | 0.0 | 0.90 Other | | 0.02608 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824866 ave 824866 max 824866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824866 Ave neighs/atom = 206.216 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.852854157536, Press = 0.540748974118994 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -6488.0561 -6488.0561 -6656.3662 -6656.3662 325.60742 325.60742 181423.91 181423.91 -163.82131 -163.82131 50000 -6490.4458 -6490.4458 -6660.6651 -6660.6651 329.30087 329.30087 181167.22 181167.22 -2.018639 -2.018639 Loop time of 25.329 on 1 procs for 1000 steps with 4000 atoms Performance: 3.411 ns/day, 7.036 hours/ns, 39.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.643 | 24.643 | 24.643 | 0.0 | 97.29 Neigh | 0.35838 | 0.35838 | 0.35838 | 0.0 | 1.41 Comm | 0.073873 | 0.073873 | 0.073873 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22794 | 0.22794 | 0.22794 | 0.0 | 0.90 Other | | 0.02549 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824068 ave 824068 max 824068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824068 Ave neighs/atom = 206.017 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.896721510593, Press = -0.15718430284342 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -6490.4458 -6490.4458 -6660.6651 -6660.6651 329.30087 329.30087 181167.22 181167.22 -2.018639 -2.018639 51000 -6491.6955 -6491.6955 -6663.504 -6663.504 332.37534 332.37534 181032.41 181032.41 70.311872 70.311872 Loop time of 25.9552 on 1 procs for 1000 steps with 4000 atoms Performance: 3.329 ns/day, 7.210 hours/ns, 38.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.288 | 25.288 | 25.288 | 0.0 | 97.43 Neigh | 0.3277 | 0.3277 | 0.3277 | 0.0 | 1.26 Comm | 0.07526 | 0.07526 | 0.07526 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23763 | 0.23763 | 0.23763 | 0.0 | 0.92 Other | | 0.02649 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826158 ave 826158 max 826158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826158 Ave neighs/atom = 206.54 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.920282148931, Press = 0.223709703784383 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -6491.6955 -6491.6955 -6663.504 -6663.504 332.37534 332.37534 181032.41 181032.41 70.311872 70.311872 52000 -6487.5329 -6487.5329 -6659.8114 -6659.8114 333.28447 333.28447 181230.97 181230.97 -38.865894 -38.865894 Loop time of 24.8488 on 1 procs for 1000 steps with 4000 atoms Performance: 3.477 ns/day, 6.902 hours/ns, 40.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.211 | 24.211 | 24.211 | 0.0 | 97.43 Neigh | 0.31332 | 0.31332 | 0.31332 | 0.0 | 1.26 Comm | 0.072508 | 0.072508 | 0.072508 | 0.0 | 0.29 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.22629 | 0.22629 | 0.22629 | 0.0 | 0.91 Other | | 0.02534 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824896 ave 824896 max 824896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824896 Ave neighs/atom = 206.224 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.921343373252, Press = 0.0171586731692252 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -6487.5329 -6487.5329 -6659.8114 -6659.8114 333.28447 333.28447 181230.97 181230.97 -38.865894 -38.865894 53000 -6486.5564 -6486.5564 -6658.6375 -6658.6375 332.9026 332.9026 181106.48 181106.48 86.514696 86.514696 Loop time of 25.2198 on 1 procs for 1000 steps with 4000 atoms Performance: 3.426 ns/day, 7.006 hours/ns, 39.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.608 | 24.608 | 24.608 | 0.0 | 97.57 Neigh | 0.28488 | 0.28488 | 0.28488 | 0.0 | 1.13 Comm | 0.073112 | 0.073112 | 0.073112 | 0.0 | 0.29 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.22811 | 0.22811 | 0.22811 | 0.0 | 0.90 Other | | 0.02549 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826074 ave 826074 max 826074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826074 Ave neighs/atom = 206.518 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.937293174713, Press = 0.193841665781237 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -6486.5564 -6486.5564 -6658.6375 -6658.6375 332.9026 332.9026 181106.48 181106.48 86.514696 86.514696 54000 -6490.7395 -6490.7395 -6659.227 -6659.227 325.95047 325.95047 181424.77 181424.77 -221.36937 -221.36937 Loop time of 26.3242 on 1 procs for 1000 steps with 4000 atoms Performance: 3.282 ns/day, 7.312 hours/ns, 37.988 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.661 | 25.661 | 25.661 | 0.0 | 97.48 Neigh | 0.32616 | 0.32616 | 0.32616 | 0.0 | 1.24 Comm | 0.075382 | 0.075382 | 0.075382 | 0.0 | 0.29 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23523 | 0.23523 | 0.23523 | 0.0 | 0.89 Other | | 0.02671 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825524 ave 825524 max 825524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825524 Ave neighs/atom = 206.381 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.929862118325, Press = 0.0352624119952928 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -6490.7395 -6490.7395 -6659.227 -6659.227 325.95047 325.95047 181424.77 181424.77 -221.36937 -221.36937 55000 -6486.4472 -6486.4472 -6658.7332 -6658.7332 333.29908 333.29908 180807.52 180807.52 348.89914 348.89914 Loop time of 25.9544 on 1 procs for 1000 steps with 4000 atoms Performance: 3.329 ns/day, 7.210 hours/ns, 38.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.283 | 25.283 | 25.283 | 0.0 | 97.41 Neigh | 0.33717 | 0.33717 | 0.33717 | 0.0 | 1.30 Comm | 0.0748 | 0.0748 | 0.0748 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23274 | 0.23274 | 0.23274 | 0.0 | 0.90 Other | | 0.02654 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826050 ave 826050 max 826050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826050 Ave neighs/atom = 206.512 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.931628527199, Press = 0.0185168251096169 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -6486.4472 -6486.4472 -6658.7332 -6658.7332 333.29908 333.29908 180807.52 180807.52 348.89914 348.89914 56000 -6480.2511 -6480.2511 -6655.3969 -6655.3969 338.8315 338.8315 181565.76 181565.76 -236.93059 -236.93059 Loop time of 25.6543 on 1 procs for 1000 steps with 4000 atoms Performance: 3.368 ns/day, 7.126 hours/ns, 38.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.02 | 25.02 | 25.02 | 0.0 | 97.53 Neigh | 0.30259 | 0.30259 | 0.30259 | 0.0 | 1.18 Comm | 0.073669 | 0.073669 | 0.073669 | 0.0 | 0.29 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.2317 | 0.2317 | 0.2317 | 0.0 | 0.90 Other | | 0.02631 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826384 ave 826384 max 826384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826384 Ave neighs/atom = 206.596 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.966697655963, Press = 0.38508285641268 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -6480.2511 -6480.2511 -6655.3969 -6655.3969 338.8315 338.8315 181565.76 181565.76 -236.93059 -236.93059 57000 -6490.4337 -6490.4337 -6663.1266 -6663.1266 334.0862 334.0862 181183.26 181183.26 -45.212383 -45.212383 Loop time of 25.6749 on 1 procs for 1000 steps with 4000 atoms Performance: 3.365 ns/day, 7.132 hours/ns, 38.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.055 | 25.055 | 25.055 | 0.0 | 97.58 Neigh | 0.287 | 0.287 | 0.287 | 0.0 | 1.12 Comm | 0.074532 | 0.074532 | 0.074532 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23271 | 0.23271 | 0.23271 | 0.0 | 0.91 Other | | 0.02605 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824816 ave 824816 max 824816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824816 Ave neighs/atom = 206.204 Neighbor list builds = 9 Dangerous builds = 0 181188.304391113 LAMMPS calculation completed