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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Dec 2020 # Lattice spacing in x,y,z = 5.4638484 5.4638484 5.4638484 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.638484 54.638484 54.638484) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.002 seconds Initial system volume: 163115.757941018 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36496.717 -36496.717 -36799.82 -36799.82 293.15 293.15 163115.76 163115.76 1984.7936 1984.7936 1000 -36163.129 -36163.129 -36469.967 -36469.967 296.76257 296.76257 162913.55 162913.55 -88.128479 -88.128479 Loop time of 78.8148 on 1 procs for 1000 steps with 8000 atoms Performance: 1.096 ns/day, 21.893 hours/ns, 12.688 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.714 | 77.714 | 77.714 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29078 | 0.29078 | 0.29078 | 0.0 | 0.37 Output | 6.52e-05 | 6.52e-05 | 6.52e-05 | 0.0 | 0.00 Modify | 0.75923 | 0.75923 | 0.75923 | 0.0 | 0.96 Other | | 0.05092 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488000.0 ave 488000 max 488000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488000 Ave neighs/atom = 61.000000 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) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36163.129 -36163.129 -36469.967 -36469.967 296.76257 296.76257 162913.55 162913.55 -88.128479 -88.128479 2000 -36195.59 -36195.59 -36490.455 -36490.455 285.18273 285.18273 162739.31 162739.31 681.83231 681.83231 Loop time of 68.4364 on 1 procs for 1000 steps with 8000 atoms Performance: 1.262 ns/day, 19.010 hours/ns, 14.612 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.572 | 67.572 | 67.572 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.17 Output | 5.56e-05 | 5.56e-05 | 5.56e-05 | 0.0 | 0.00 Modify | 0.70682 | 0.70682 | 0.70682 | 0.0 | 1.03 Other | | 0.03799 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9519.00 ave 9519 max 9519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 477495.0 ave 477495 max 477495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477495 Ave neighs/atom = 59.686875 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) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36112.133 -36112.133 -36441.981 -36441.981 319.01703 319.01703 162953.23 162953.23 -284.093 -284.093 3000 -36090.874 -36090.874 -36437.914 -36437.914 335.64391 335.64391 163042.98 163042.98 -497.39099 -497.39099 Loop time of 74.1654 on 1 procs for 1000 steps with 8000 atoms Performance: 1.165 ns/day, 20.601 hours/ns, 13.483 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.111 | 73.111 | 73.111 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17407 | 0.17407 | 0.17407 | 0.0 | 0.23 Output | 0.010098 | 0.010098 | 0.010098 | 0.0 | 0.01 Modify | 0.81394 | 0.81394 | 0.81394 | 0.0 | 1.10 Other | | 0.05636 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9587.00 ave 9587 max 9587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478574.0 ave 478574 max 478574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478574 Ave neighs/atom = 59.821750 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) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36090.874 -36090.874 -36437.914 -36437.914 335.64391 335.64391 163042.98 163042.98 -497.39099 -497.39099 4000 -36104.747 -36104.747 -36447.693 -36447.693 331.68505 331.68505 162984.78 162984.78 -409.86275 -409.86275 Loop time of 76.2213 on 1 procs for 1000 steps with 8000 atoms Performance: 1.134 ns/day, 21.173 hours/ns, 13.120 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.05 | 75.05 | 75.05 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17208 | 0.17208 | 0.17208 | 0.0 | 0.23 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.89252 | 0.89252 | 0.89252 | 0.0 | 1.17 Other | | 0.107 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9595.00 ave 9595 max 9595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478530.0 ave 478530 max 478530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478530 Ave neighs/atom = 59.816250 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) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36104.747 -36104.747 -36447.693 -36447.693 331.68505 331.68505 162984.78 162984.78 -409.86275 -409.86275 5000 -36098.712 -36098.712 -36444.947 -36444.947 3.16034 313.16034 162726.35 162726.35 596.52756 596.52756 Loop time of 77.9284 on 1 procs for 1000 steps with 8000 atoms Performance: 1.109 ns/day, 21.647 hours/ns, 12.832 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.917 | 76.917 | 76.917 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092868 | 0.092868 | 0.092868 | 0.0 | 0.12 Output | 6.25e-05 | 6.25e-05 | 6.25e-05 | 0.0 | 0.00 Modify | 0.81677 | 0.81677 | 0.81677 | 0.0 | 1.05 Other | | 0.1015 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9675.00 ave 9675 max 9675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479370.0 ave 479370 max 479370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479370 Ave neighs/atom = 59.921250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.299627254121, Press = -66.3567803994229 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36142.031 -36142.031 -36465.823 -36465.823 313.16034 313.16034 162726.35 162726.35 596.52756 596.52756 6000 -36141.553 -36141.553 -36467.791 -36467.791 315.52557 315.52557 162735.02 162735.02 686.42958 686.42958 Loop time of 63.7459 on 1 procs for 1000 steps with 8000 atoms Performance: 1.355 ns/day, 17.707 hours/ns, 15.687 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.862 | 62.862 | 62.862 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1123 | 0.1123 | 0.1123 | 0.0 | 0.18 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.72051 | 0.72051 | 0.72051 | 0.0 | 1.13 Other | | 0.05058 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9735.00 ave 9735 max 9735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479847.0 ave 479847 max 479847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479847 Ave neighs/atom = 59.980875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.709203882823, Press = 0.0786694870641737 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36141.553 -36141.553 -36467.791 -36467.791 315.52557 315.52557 162735.02 162735.02 686.42958 686.42958 7000 -36147.064 -36147.064 -36466.558 -36466.558 309.00306 309.00306 162673.49 162673.49 919.51627 919.51627 Loop time of 49.9288 on 1 procs for 1000 steps with 8000 atoms Performance: 1.730 ns/day, 13.869 hours/ns, 20.029 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.215 | 49.215 | 49.215 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11249 | 0.11249 | 0.11249 | 0.0 | 0.23 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.54224 | 0.54224 | 0.54224 | 0.0 | 1.09 Other | | 0.05893 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9607.00 ave 9607 max 9607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 480017.0 ave 480017 max 480017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480017 Ave neighs/atom = 60.002125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.194424441097, Press = 5.16456310880309 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36147.064 -36147.064 -36466.558 -36466.558 309.00306 309.00306 162673.49 162673.49 919.51627 919.51627 8000 -36138.79 -36138.79 -36466.149 -36466.149 316.60889 316.60889 162826.7 162826.7 302.7734 302.7734 Loop time of 47.9166 on 1 procs for 1000 steps with 8000 atoms Performance: 1.803 ns/day, 13.310 hours/ns, 20.870 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.161 | 47.161 | 47.161 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08545 | 0.08545 | 0.08545 | 0.0 | 0.18 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.61147 | 0.61147 | 0.61147 | 0.0 | 1.28 Other | | 0.0583 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9698.00 ave 9698 max 9698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 480094.0 ave 480094 max 480094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480094 Ave neighs/atom = 60.011750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.085375127302, Press = 3.67930176857357 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36138.79 -36138.79 -36466.149 -36466.149 316.60889 316.60889 162826.7 162826.7 302.7734 302.7734 9000 -36148.321 -36148.321 -36471.71 -36471.71 312.76947 312.76947 162922.75 162922.75 -80.946317 -80.946317 Loop time of 45.9585 on 1 procs for 1000 steps with 8000 atoms Performance: 1.880 ns/day, 12.766 hours/ns, 21.759 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.227 | 45.227 | 45.227 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.27 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.55044 | 0.55044 | 0.55044 | 0.0 | 1.20 Other | | 0.05856 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9632.00 ave 9632 max 9632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479656.0 ave 479656 max 479656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479656 Ave neighs/atom = 59.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.12079784956, Press = 1.24063592923936 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36148.321 -36148.321 -36471.71 -36471.71 312.76947 312.76947 162922.75 162922.75 -80.946317 -80.946317 10000 -36138.813 -36138.813 -36462.637 -36462.637 313.19058 313.19058 162916.56 162916.56 -28.098252 -28.098252 Loop time of 46.9475 on 1 procs for 1000 steps with 8000 atoms Performance: 1.840 ns/day, 13.041 hours/ns, 21.300 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 | 46.164 | 46.164 | 46.164 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072435 | 0.072435 | 0.072435 | 0.0 | 0.15 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.6333 | 0.6333 | 0.6333 | 0.0 | 1.35 Other | | 0.07775 | | | 0.17 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9594.00 ave 9594 max 9594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479690.0 ave 479690 max 479690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479690 Ave neighs/atom = 59.961250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.143865157358, Press = 0.24379367735529 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36138.813 -36138.813 -36462.637 -36462.637 313.19058 313.19058 162916.56 162916.56 -28.098252 -28.098252 11000 -36142.95 -36142.95 -36468.116 -36468.116 314.48855 314.48855 162855.76 162855.76 203.15337 203.15337 Loop time of 46.9904 on 1 procs for 1000 steps with 8000 atoms Performance: 1.839 ns/day, 13.053 hours/ns, 21.281 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.285 | 46.285 | 46.285 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15819 | 0.15819 | 0.15819 | 0.0 | 0.34 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.47591 | 0.47591 | 0.47591 | 0.0 | 1.01 Other | | 0.07178 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9669.00 ave 9669 max 9669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479257.0 ave 479257 max 479257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479257 Ave neighs/atom = 59.907125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.172080350841, Press = 3.14807566471893 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36142.95 -36142.95 -36468.116 -36468.116 314.48855 314.48855 162855.76 162855.76 203.15337 203.15337 12000 -36138.729 -36138.729 -36464.31 -36464.31 314.8896 314.8896 162981.38 162981.38 -427.4638 -427.4638 Loop time of 46.896 on 1 procs for 1000 steps with 8000 atoms Performance: 1.842 ns/day, 13.027 hours/ns, 21.324 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 | 46.303 | 46.303 | 46.303 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076017 | 0.076017 | 0.076017 | 0.0 | 0.16 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.45957 | 0.45957 | 0.45957 | 0.0 | 0.98 Other | | 0.05773 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9671.00 ave 9671 max 9671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479778.0 ave 479778 max 479778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479778 Ave neighs/atom = 59.972250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.375276058026, Press = 4.47502871580261 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36138.729 -36138.729 -36464.31 -36464.31 314.8896 314.8896 162981.38 162981.38 -427.4638 -427.4638 13000 -36147.41 -36147.41 -36468.729 -36468.729 310.76838 310.76838 163002.09 163002.09 -397.86523 -397.86523 Loop time of 49.7126 on 1 procs for 1000 steps with 8000 atoms Performance: 1.738 ns/day, 13.809 hours/ns, 20.116 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.865 | 48.865 | 48.865 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13461 | 0.13461 | 0.13461 | 0.0 | 0.27 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.67449 | 0.67449 | 0.67449 | 0.0 | 1.36 Other | | 0.03809 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9586.00 ave 9586 max 9586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479181.0 ave 479181 max 479181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479181 Ave neighs/atom = 59.897625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.348769649073, Press = 1.88084229976919 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36147.41 -36147.41 -36468.729 -36468.729 310.76838 310.76838 163002.09 163002.09 -397.86523 -397.86523 14000 -36136.823 -36136.823 -36459.312 -36459.312 311.89892 311.89892 162966 162966 -201.5648 -201.5648 Loop time of 46.1477 on 1 procs for 1000 steps with 8000 atoms Performance: 1.872 ns/day, 12.819 hours/ns, 21.670 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.473 | 45.473 | 45.473 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091723 | 0.091723 | 0.091723 | 0.0 | 0.20 Output | 4.84e-05 | 4.84e-05 | 4.84e-05 | 0.0 | 0.00 Modify | 0.54026 | 0.54026 | 0.54026 | 0.0 | 1.17 Other | | 0.04271 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9521.00 ave 9521 max 9521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479674.0 ave 479674 max 479674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479674 Ave neighs/atom = 59.959250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374059095571, Press = 0.633681495552113 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36136.823 -36136.823 -36459.312 -36459.312 311.89892 311.89892 162966 162966 -201.5648 -201.5648 15000 -36141.568 -36141.568 -36469.65 -36469.65 317.3091 317.3091 162953.42 162953.42 -132.50191 -132.50191 Loop time of 44.6893 on 1 procs for 1000 steps with 8000 atoms Performance: 1.933 ns/day, 12.414 hours/ns, 22.377 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.152 | 44.152 | 44.152 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071482 | 0.071482 | 0.071482 | 0.0 | 0.16 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.39847 | 0.39847 | 0.39847 | 0.0 | 0.89 Other | | 0.06763 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9617.00 ave 9617 max 9617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479174.0 ave 479174 max 479174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479174 Ave neighs/atom = 59.896750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404105983232, Press = -0.531172305201546 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36141.568 -36141.568 -36469.65 -36469.65 317.3091 317.3091 162953.42 162953.42 -132.50191 -132.50191 16000 -36146.38 -36146.38 -36471.772 -36471.772 314.70667 314.70667 162900.96 162900.96 76.511254 76.511254 Loop time of 41.3533 on 1 procs for 1000 steps with 8000 atoms Performance: 2.089 ns/day, 11.487 hours/ns, 24.182 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.672 | 40.672 | 40.672 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13236 | 0.13236 | 0.13236 | 0.0 | 0.32 Output | 6.25e-05 | 6.25e-05 | 6.25e-05 | 0.0 | 0.00 Modify | 0.48806 | 0.48806 | 0.48806 | 0.0 | 1.18 Other | | 0.06091 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9615.00 ave 9615 max 9615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479600.0 ave 479600 max 479600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479600 Ave neighs/atom = 59.950000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358740694622, Press = -0.826655938982536 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36146.38 -36146.38 -36471.772 -36471.772 314.70667 314.70667 162900.96 162900.96 76.511254 76.511254 17000 -36140.134 -36140.134 -36463.53 -36463.53 312.77654 312.77654 162886.59 162886.59 -51.68478 -51.68478 Loop time of 41.9251 on 1 procs for 1000 steps with 8000 atoms Performance: 2.061 ns/day, 11.646 hourns, 24.557 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.101 | 40.101 | 40.101 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12428 | 0.12428 | 0.12428 | 0.0 | 0.31 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.41729 | 0.41729 | 0.41729 | 0.0 | 1.02 Other | | 0.07869 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9636.00 ave 9636 max 9636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478434.0 ave 478434 max 478434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478434 Ave neighs/atom = 59.804250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.213695556107, Press = 1.19821296646893 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36102.195 -36102.195 -36443.125 -36443.125 329.73551 329.73551 163014.76 163014.76 -649.96893 -649.96893 18000 -36094.538 -36094.538 -36444.986 -36444.986 338.94042 338.94042 163025.86 163025.86 -411.66604 -411.66604 Loop time of 40.1605 on 1 procs for 1000 steps with 8000 atoms Performance: 2.151 ns/day, 11.156 hours/ns, 24.900 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.648 | 39.648 | 39.648 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072997 | 0.072997 | 0.072997 | 0.0 | 0.18 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.40034 | 0.40034 | 0.40034 | 0.0 | 1.00 Other | | 0.03883 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9637.00 ave 9637 max 9637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478263.0 ave 478263 max 478263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478263 Ave neighs/atom = 59.782875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.27991465536, Press = 2.13793017668951 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36094.538 -36094.538 -36444.986 -36444.986 338.94042 338.94042 163025.86 163025.86 -411.66604 -411.66604 19000 -36100.62 -36100.62 -36447.469 -36447.469 335.45893 335.45893 163075.43 163075.43 -742.55268 -742.55268 Loop time of 36.6978 on 1 procs for 1000 steps with 8000 atoms Performance: 2.354 ns/day, 10.194 hours/ns, 27.250 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.125 | 36.125 | 36.125 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072358 | 0.072358 | 0.072358 | 0.0 | 0.20 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.46286 | 0.46286 | 0.46286 | 0.0 | 1.26 Other | | 0.03729 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9548.00 ave 9548 max 9548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478445.0 ave 478445 max 478445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478445 Ave neighs/atom = 59.805625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.233456004953, Press = 2.53153242932301 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36100.62 -36100.62 -36447.469 -36447.469 335.45893 335.45893 163075.43 163075.43 -742.55268 -742.55268 20000 -36093.838 -36093.838 -36443.927 -36443.927 338.59396 338.59396 162905.88 162905.88 52.823181 52.823181 Loop time of 35.9253 on 1 procs for 1000 steps with 8000 atoms Performance: 2.405 ns/day, 9.979 hours/ns, 27.836 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.404 | 35.404 | 35.404 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083691 | 0.083691 | 0.083691 | 0.0 | 0.23 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.39884 | 0.39884 | 0.39884 | 0.0 | 1.11 Other | | 0.03888 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9583.00 ave 9583 max 9583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478432.0 ave 478432 max 478432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478432 Ave neighs/atom = 59.804000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.192673298132, Press = 1.89630397326378 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36093.838 -36093.838 -36443.927 -36443.927 338.59396 338.59396 162905.88 162905.88 52.823181 52.823181 21000 -36103.133 -36103.133 -36448.413 -36448.413 333.94163 333.94163 162910.05 162910.05 -45.31235 -45.31235 Loop time of 33.9183 on 1 procs for 1000 steps with 8000 atoms Performance: 2.547 ns/day, 9.422 hours/ns, 29.483 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 | 33.446 | 33.446 | 33.446 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07807 | 0.07807 | 0.07807 | 0.0 | 0.23 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.3562 | 0.3562 | 0.3562 | 0.0 | 1.05 Other | | 0.03767 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9602.00 ave 9602 max 9602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478750.0 ave 478750 max 478750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478750 Ave neighs/atom = 59.843750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.220037393208, Press = 1.41420160898481 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36103.133 -36103.133 -36448.413 -36448.413 333.94163 333.94163 162910.05 162910.05 -451755 156.81755 22000 -36275.357 -36275.357 -36535.365 -36535.365 251.46997 251.46997 162739.52 162739.52 356.31747 356.31747 Loop time of 35.7398 on 1 procs for 1000 steps with 8000 atoms Performance: 2.417 ns/day, 9.928 hours/ns, 27.980 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.207 | 35.207 | 35.207 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073368 | 0.073368 | 0.073368 | 0.0 | 0.21 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.41446 | 0.41446 | 0.41446 | 0.0 | 1.16 Other | | 0.04471 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9675.00 ave 9675 max 9675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482019.0 ave 482019 max 482019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482019 Ave neighs/atom = 60.252375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.021366266157, Press = -0.242279595002713 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36275.357 -36275.357 -36535.365 -36535.365 251.46997 251.46997 162739.52 162739.52 356.31747 356.31747 23000 -36269.671 -36269.671 -36529.493 -36529.493 251.29022 251.29022 162995.66 162995.66 -812.90583 -812.90583 Loop time of 33.8175 on 1 procs for 1000 steps with 8000 atoms Performance: 2.555 ns/day, 9.394 hours/ns, 29.570 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.324 | 33.324 | 33.324 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073727 | 0.073727 | 0.073727 | 0.0 | 0.22 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.38117 | 0.38117 | 0.38117 | 0.0 | 1.13 Other | | 0.03816 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9726.00 ave 9726 max 9726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482309.0 ave 482309 max 482309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482309 Ave neighs/atom = 60.288625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.997091553186, Press = 0.601883074855181 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36269.671 -36269.671 -36529.493 -36529.493 251.29022 251.29022 162995.66 162995.66 -812.90583 -812.90583 24000 -36270.473 -36270.473 -36531.807 -36531.807 252.75256 252.75256 162752.4 162752.4 337.3 337.3 Loop time of 30.6256 on 1 procs for 1000 steps with 8000 atoms Performance: 2.821 ns/day, 8.507 hours/ns, 32.652 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 | 30.161 | 30.161 | 30.161 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072872 | 0.072872 | 0.072872 | 0.0 | 0.24 Output | 4.65e-05 | 4.65e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.40694 | 0.40694 | 0.40694 | 0.0 | 1.28 Other | | 0.06903 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9651.00 ave 9651 max 9651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479209.0 ave 479209 max 479209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479209 Ave neighs/atom = 59.901125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41254768543, Press = 0.0246064959902915 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36098.13 -36098.13 -36439.192 -36439.192 329.86218 329.86218 162780.63 162780.63 476.02687 476.02687 25000 -36106.554 -36106.554 -36452.053 -36452.053 334.15413 334.15413 162806.25 162806.25 599.47399 599.47399 Loop time of 31.3006 on 1 procs for 1000 steps with 8000 atoms Performance: 2.760 ns/day, 8.695 hours/ns, 31.948 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.748 | 30.748 | 30.748 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076066 | 0.076066 | 0.076066 | 0.0 | 0.24 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.4387 | 0.4387 | 0.4387 | 0.0 | 1.40 Other | | 0.03739 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9603.00 ave 9603 max 9603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478832.0 ave 478832 max 478832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478832 Ave neighs/atom = 59.854000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393154820414, Press = -0.549016287352398 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36106.554 -36106.554 -36452.053 -36452.053 334.15413 334.15413 162806.25 162806.25 599.47399 599.47399 26000 -36103.232 -36103.232 -36444.12 -36444.12 329.69407 329.69407 162923.9 162923.9 -265.57133 -265.57133 Loop time of 29.1933 on 1 procs for 1000 steps with 8000 atoms Performance: 2.960 ns/day, 8.109 hours/ns, 34.254 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.752 | 28.752 | 28.752 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072777 | 0.072777 | 0.072777 | 0.0 | 0.25 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.33107 | 0.33107 | 0.33107 | 0.0 | 1.13 Other | | 0.03697 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9690.00 ave 9690 max 9690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479523.0 ave 479523 max 479523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479523 Ave neighs/atom = 59.940375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389750519994, Press = -0.278142226225288 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36103.232 -36103.232 -36444.12 -36444.12 329.69407 329.69407 162923.9 162923.9 -265.57133 -265.57133 27000 -36096.123 -36096.123 -36440.469 -36440.469 333.03867 333.03867 162941.57 162941.57 -194.92208 -194.92208 Loop time of 29.155 on 1 procs for 1000 steps with 8000 atoms Performance: 2.963 ns/day, 8.099 hours/ns, 34.299 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.709 | 28.709 | 28.709 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073106 | 0.073106 | 0.073106 | 0.0 | 0.25 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.33613 | 0.33613 | 0.33613 | 0.0 | 1.15 Other | | 0.03685 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9604.00 ave 9604 max 9604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478761.0 ave 478761 max 478761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478761 Ave neighs/atom = 59.845125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353243469238, Press = -0.0799965230271336 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36096.123 -36096.123 -36440.469 -36440.469 333.03867 333.03867 162941.57 162941.57 -194.92208 -194.92208 28000 -36103.626 -36103.626 -36446.373 -36446.373 331.49247 331.49247 162972.09 162972.09 -238.19944 -238.19944 Loop time of 28.2241 on 1 procs for 1000 steps with 8000 atoms Performance: 3.061 ns/day, 7.840 hours/ns, 35.431 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.792 | 27.792 | 27.792 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068909 | 0.068909 | 0.068909 | 0.0 | 0.24 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.3271 | 0.3271 | 0.3271 | 0.0 | 1.16 Other | | 0.03597 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9593.00 ave 9593 max 9593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478451.0 ave 478451 max 478451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478451 Ave neighs/atom = 59.806375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35565339908, Press = 0.243916212157459 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36103.626 -36103.626 -36446.373 -36446.373 331.49247 331.49247 162972.09 162972.09 -238.19944 -238.19944 29000 -36096.857 -36096.857 -36444.265 -36444.265 336.00042 336.00042 163013.82 163013.82 -387.43879 -387.43879 Loop time of 27.8852 on 1 procs for 1000 steps with 8000 atoms Performance: 3.098 ns/day, 7.746 hours/ns, 35.861 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 | 27.452 | 27.452 | 27.452 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069343 | 0.069343 | 0.069343 | 0.0 | 0.25 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.32785 | 0.32785 | 0.32785 | 0.0 | 1.18 Other | | 0.03591 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742.00 ave 9742 max 9742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478842.0 ave 478842 max 478842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478842 Ave neighs/atom = 59.855250 Neighbor list builds = 0 Dangerous builds = 0 162915.164644467 LAMMPS calculation completed