LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5239994 3.5239994 3.5239994 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239994 35.239994 35.239994) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239994 35.239994 35.239994) create_atoms CPU = 0.008 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43763.0392092666 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_559286646876_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17587.791 -17587.791 -17760 -17760 333.15 333.15 43763.039 43763.039 4203.097 4203.097 1000 -17399.196 -17399.196 -17581.42 -17581.42 352.52457 352.52457 44396.451 44396.451 -1551.8245 -1551.8245 Loop time of 212.359 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.989 hours/ns, 4.709 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 | 211.07 | 211.07 | 211.07 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29964 | 0.29964 | 0.29964 | 0.0 | 0.14 Output | 0.00026448 | 0.00026448 | 0.00026448 | 0.0 | 0.00 Modify | 0.86404 | 0.86404 | 0.86404 | 0.0 | 0.41 Other | | 0.1233 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895.0 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496000.0 ave 496000 max 496000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496000 Ave neighs/atom = 124.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17399.196 -17399.196 -17581.42 -17581.42 352.52457 352.52457 44396.451 44396.451 -1551.8245 -1551.8245 2000 -17414.57 -17414.57 -17580.765 -17580.765 321.51675 321.51675 44345.411 44345.411 133.14688 133.14688 Loop time of 189.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.647 hours/ns, 5.276 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 | 188.49 | 188.49 | 188.49 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24075 | 0.24075 | 0.24075 | 0.0 | 0.13 Output | 0.00021693 | 0.00021693 | 0.00021693 | 0.0 | 0.00 Modify | 0.68786 | 0.68786 | 0.68786 | 0.0 | 0.36 Other | | 0.1065 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10217.0 ave 10217 max 10217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508938.0 ave 508938 max 508938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508938 Ave neighs/atom = 127.23450 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) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17414.57 -17414.57 -17580.765 -17580.765 321.51675 321.51675 44345.411 44345.411 133.14688 133.14688 3000 -17409.624 -17409.624 -17579.078 -17579.078 327.81907 327.81907 44334.157 44334.157 866.23786 866.23786 Loop time of 195.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.338 hours/ns, 5.112 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 | 194.56 | 194.56 | 194.56 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2472 | 0.2472 | 0.2472 | 0.0 | 0.13 Output | 0.00021645 | 0.00021645 | 0.00021645 | 0.0 | 0.00 Modify | 0.70596 | 0.70596 | 0.70596 | 0.0 | 0.36 Other | | 0.1072 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10221.0 ave 10221 max 10221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509957.0 ave 509957 max 509957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509957 Ave neighs/atom = 127.48925 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) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17409.624 -17409.624 -17579.078 -17579.078 327.81907 327.81907 44334.157 44334.157 866.23786 866.23786 4000 -17410.953 -17410.953 -17582.784 -17582.784 332.41949 332.41949 44370.689 44370.689 -889.12191 -889.12191 Loop time of 195.421 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.284 hours/ns, 5.117 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 | 194.36 | 194.36 | 194.36 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24944 | 0.24944 | 0.24944 | 0.0 | 0.13 Output | 0.00024262 | 0.00024262 | 0.00024262 | 0.0 | 0.00 Modify | 0.70423 | 0.70423 | 0.70423 | 0.0 | 0.36 Other | | 0.1071 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10262.0 ave 10262 max 10262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510381.0 ave 510381 max 510381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510381 Ave neighs/atom = 127.59525 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) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17410.953 -17410.953 -17582.784 -17582.784 332.41949 332.41949 44370.689 44370.689 -889.12191 -889.12191 5000 -17411.571 -17411.571 -17581.608 -17581.608 328.948 328.948 44354.868 44354.868 -251.44088 -251.44088 Loop time of 195.788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.385 hours/ns, 5.108 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 | 194.72 | 194.72 | 194.72 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25007 | 0.25007 | 0.25007 | 0.0 | 0.13 Output | 0.00022804 | 0.00022804 | 0.00022804 | 0.0 | 0.00 Modify | 0.71333 | 0.71333 | 0.71333 | 0.0 | 0.36 Other | | 0.1067 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10201.0 ave 10201 max 10201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509256.0 ave 509256 max 509256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509256 Ave neighs/atom = 127.31400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.188030207717, Press = 742.494606978727 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17411.571 -17411.571 -17581.608 -17581.608 328.948 328.948 44354.868 44354.868 -251.44088 -251.44088 6000 -17408.753 -17408.753 -17584.006 -17584.006 339.03791 339.03791 44289.777 44289.777 2296.5315 2296.5315 Loop time of 193.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.731 hours/ns, 5.170 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 | 192.34 | 192.34 | 192.34 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25192 | 0.25192 | 0.25192 | 0.0 | 0.13 Output | 0.00017668 | 0.00017668 | 0.00017668 | 0.0 | 0.00 Modify | 0.73558 | 0.73558 | 0.73558 | 0.0 | 0.38 Other | | 0.1078 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10341.0 ave 10341 max 10341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509491.0 ave 509491 max 509491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509491 Ave neighs/atom = 127.37275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605437099657, Press = 40.8857739197219 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17408.753 -17408.753 -17584.006 -17584.006 339.03791 339.03791 44289.777 44289.777 2296.5315 2296.5315 7000 -17413.521 -17413.521 -17581.428 -17581.428 324.82878 324.82878 44373.105 44373.105 -1110.3457 -1110.3457 Loop time of 193.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.810 hours/ns, 5.162 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 | 192.64 | 192.64 | 192.64 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24591 | 0.24591 | 0.24591 | 0.0 | 0.13 Output | 0.00018411 | 0.00018411 | 0.00018411 | 0.0 | 0.00 Modify | 0.72313 | 0.72313 | 0.72313 | 0.0 | 0.37 Other | | 0.1064 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10212.0 ave 10212 max 10212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511002.0 ave 511002 max 511002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511002 Ave neighs/atom = 127.75050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.116721477914, Press = -13.6114485099646 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17413.521 -17413.521 -17581.428 -17581.428 324.82878 324.82878 44373.105 44373.105 -1110.3457 -1110.3457 8000 -17409.578 -17409.578 -17582.091 -17582.091 333.73727 333.73727 44362.162 44362.162 -666.41988 -666.41988 Loop time of 192.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.611 hours/ns, 5.181 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 | 191.91 | 191.91 | 191.91 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24877 | 0.24877 | 0.24877 | 0.0 | 0.13 Output | 0.00018246 | 0.00018246 | 0.00018246 | 0.0 | 0.00 Modify | 0.7281 | 0.7281 | 0.7281 | 0.0 | 0.38 Other | | 0.1076 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10251.0 ave 10251 max 10251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509649.0 ave 509649 max 509649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509649 Ave neighs/atom = 127.41225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855962518151, Press = 29.790045640591 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17409.578 -17409.578 -17582.091 -17582.091 333.73727 333.73727 44362.162 44362.162 -666.41988 -666.41988 9000 -17411.757 -17411.757 -17583.882 -17583.882 332.98593 332.98593 44306.778 44306.778 1497.7444 1497.7444 Loop time of 195.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.167 hours/ns, 5.128 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 | 193.91 | 193.91 | 193.91 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24578 | 0.24578 | 0.24578 | 0.0 | 0.13 Output | 0.00018855 | 0.00018855 | 0.00018855 | 0.0 | 0.00 Modify | 0.73381 | 0.73381 | 0.73381 | 0.0 | 0.38 Other | | 0.1075 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10155.0 ave 10155 max 10155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510106.0 ave 510106 max 510106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510106 Ave neighs/atom = 127.52650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.559170197121, Press = 11.5956231299274 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17411.757 -17411.757 -17583.882 -17583.882 332.98593 332.98593 44306.778 44306.778 1497.7444 1497.7444 10000 -17408.834 -17408.834 -17579.42 -17579.42 330.00866 330.00866 44347.491 44347.491 253.35955 253.35955 Loop time of 188.204 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.279 hours/ns, 5.313 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 | 187.13 | 187.13 | 187.13 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24671 | 0.24671 | 0.24671 | 0.0 | 0.13 Output | 0.00022938 | 0.00022938 | 0.00022938 | 0.0 | 0.00 Modify | 0.71809 | 0.71809 | 0.71809 | 0.0 | 0.38 Other | | 0.1069 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10320.0 ave 10320 max 10320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510854.0 ave 510854 max 510854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510854 Ave neighs/atom = 127.71350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.585016057275, Press = 4.55008939925027 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17408.834 -17408.834 -17579.42 -17579.42 330.00866 330.00866 44347.491 44347.491 253.35955 253.35955 11000 -17411.04 -17411.04 -17582.06 -17582.06 330.85022 330.85022 44346.505 44346.505 -39.016257 -39.016257 Loop time of 183.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.470 ns/day, 51.078 hours/ns, 5.438 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 | 182.83 | 182.83 | 182.83 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23888 | 0.23888 | 0.23888 | 0.0 | 0.13 Output | 0.00017936 | 0.00017936 | 0.00017936 | 0.0 | 0.00 Modify | 0.70577 | 0.70577 | 0.70577 | 0.0 | 0.38 Other | | 0.1062 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10090.0 ave 10090 max 10090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510383.0 ave 510383 max 510383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510383 Ave neighs/atom = 127.59575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934386642005, Press = 6.93224407316259 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17411.04 -17411.04 -17582.06 -17582.06 330.85022 330.85022 44346.505 44346.505 -39.016257 -39.016257 12000 -17403.401 -17403.401 -17582.034 -17582.034 345.57764 345.57764 44343.57 44343.57 321.94235 321.94235 Loop time of 185.109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.419 hours/ns, 5.402 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 | 184.05 | 184.05 | 184.05 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24238 | 0.24238 | 0.24238 | 0.0 | 0.13 Output | 0.00017714 | 0.00017714 | 0.00017714 | 0.0 | 0.00 Modify | 0.7078 | 0.7078 | 0.7078 | 0.0 | 0.38 Other | | 0.1067 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10221.0 ave 10221 max 10221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510008.0 ave 510008 max 510008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510008 Ave neighs/atom = 127.50200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.142848380647, Press = 8.43106470895624 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17403.401 -17403.401 -17582.034 -17582.034 345.57764 345.57764 44343.57 44343.57 321.94235 321.94235 13000 -17413.17 -17413.17 -17584.012 -17584.012 330.50431 330.50431 44321.64 44321.64 831.544 831.544 Loop time of 200.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.739 hours/ns, 4.984 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 | 199.56 | 199.56 | 199.56 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2518 | 0.2518 | 0.2518 | 0.0 | 0.13 Output | 0.00017828 | 0.00017828 | 0.00017828 | 0.0 | 0.00 Modify | 0.74255 | 0.74255 | 0.74255 | 0.0 | 0.37 Other | | 0.1065 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10163.0 ave 10163 max 10163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510064.0 ave 510064 max 510064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510064 Ave neighs/atom = 127.51600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.284906129241, Press = -3.19288356881466 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17413.17 -17413.17 -17584.012 -17584.012 330.50431 330.50431 44321.64 44321.64 831.544 831.544 14000 -17410.206 -17410.206 -17583.805 -17583.805 335.83765 335.83765 44405.731 44405.731 -2472.1879 -2472.1879 Loop time of 191.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.225 hours/ns, 5.219 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 | 190.54 | 190.54 | 190.54 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2459 | 0.2459 | 0.2459 | 0.0 | 0.13 Output | 0.0001765 | 0.0001765 | 0.0001765 | 0.0 | 0.00 Modify | 0.72054 | 0.72054 | 0.72054 | 0.0 | 0.38 Other | | 0.1062 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10233.0 ave 10233 max 10233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510127.0 ave 510127 max 510127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510127 Ave neighs/atom = 127.53175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076388182995, Press = 6.07479037832501 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17410.206 -17410.206 -17583.805 -17583.805 335.83765 335.83765 44405.731 44405.731 -2472.1879 -2472.1879 15000 -17414.404 -17414.404 -17586.72 -17586.72 333.35581 333.35581 44304.158 44304.158 1238.907 1238.907 Loop time of 196.202 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.501 hours/ns, 5.097 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 | 195.12 | 195.12 | 195.12 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24745 | 0.24745 | 0.24745 | 0.0 | 0.13 Output | 0.00022057 | 0.00022057 | 0.00022057 | 0.0 | 0.00 Modify | 0.73234 | 0.73234 | 0.73234 | 0.0 | 0.37 Other | | 0.1067 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10162.0 ave 10162 max 10162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508594.0 ave 508594 max 508594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508594 Ave neighs/atom = 127.14850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.032855389801, Press = 8.40125465021051 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17414.404 -17414.404 -17586.72 -17586.72 333.35581 333.35581 44304.158 44304.158 1238.907 1238.907 16000 -17407.718 -17407.718 -17582.623 -17582.623 338.36724 338.36724 44342.774 44342.774 205.90734 205.90734 Loop time of 192.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.449 hours/ns, 5.197 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 | 191.33 | 191.33 | 191.33 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24959 | 0.24959 | 0.24959 | 0.0 | 0.13 Output | 0.00017568 | 0.00017568 | 0.00017568 | 0.0 | 0.00 Modify | 0.72752 | 0.72752 | 0.72752 | 0.0 | 0.38 Other | | 0.1075 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10258.0 ave 10258 max 10258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510211.0 ave 510211 max 510211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510211 Ave neighs/atom = 127.55275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.011648490969, Press = 2.22646142406494 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17407.718 -17407.718 -17582.623 -17582.623 338.36724 338.36724 44342.774 44342.774 205.90734 205.90734 17000 -17413.795 -17413.795 -17583.912 -17583.912 329.1014 329.1014 44351.744 44351.744 -427.14956 -427.14956 Loop time of 190.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.824 hours/ns, 5.259 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 | 189.08 | 189.08 | 189.08 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24632 | 0.24632 | 0.24632 | 0.0 | 0.13 Output | 0.00017988 | 0.00017988 | 0.00017988 | 0.0 | 0.00 Modify | 0.72943 | 0.72943 | 0.72943 | 0.0 | 0.38 Other | | 0.1068 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10211.0 ave 10211 max 10211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510110.0 ave 510110 max 510110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510110 Ave neighs/atom = 127.52750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053211560587, Press = 2.76537350607162 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17413.795 -17413.795 -17583.912 -17583.912 329.1014 329.1014 44351.744 44351.744 -427.14956 -427.14956 18000 -17410.632 -17410.632 -17586.2 -17586.2 339.64781 339.64781 44354.601 44354.601 -661.12613 -661.12613 Loop time of 198.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.269 hours/ns, 5.026 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 | 197.88 | 197.88 | 197.88 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24834 | 0.24834 | 0.24834 | 0.0 | 0.12 Output | 0.00018453 | 0.00018453 | 0.00018453 | 0.0 | 0.00 Modify | 0.7373 | 0.7373 | 0.7373 | 0.0 | 0.37 Other | | 0.1072 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10107.0 ave 10107 max 10107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509563.0 ave 509563 max 509563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509563 Ave neighs/atom = 127.39075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083651797276, Press = 3.879943427779 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17410.632 -17410.632 -17586.2 -17586.2 339.64781 339.64781 44354.601 44354.601 -661.12613 -661.12613 19000 -17407.311 -17407.311 -17581.336 -17581.336 336.66454 336.66454 44342.513 44342.513 434.75747 434.75747 Loop time of 188.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.423 hours/ns, 5.299 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 | 187.66 | 187.66 | 187.66 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24512 | 0.24512 | 0.24512 | 0.0 | 0.13 Output | 0.00022332 | 0.00022332 | 0.00022332 | 0.0 | 0.00 Modify | 0.70814 | 0.70814 | 0.70814 | 0.0 | 0.38 Other | | 0.1058 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10313.0 ave 10313 max 10313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509550.0 ave 509550 max 509550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509550 Ave neighs/atom = 127.38750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.042364997532, Press = 3.91583764402105 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17407.311 -17407.311 -17581.336 -17581.336 336.66454 336.66454 44342.513 44342.513 434.75747 434.75747 20000 -17407.647 -17407.647 -17578.21 -17578.21 329.96649 329.96649 44331.374 44331.374 1091.1162 1091.1162 Loop time of 196.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.576 hours/ns, 5.090 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 | 195.39 | 195.39 | 195.39 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24865 | 0.24865 | 0.24865 | 0.0 | 0.13 Output | 0.00017779 | 0.00017779 | 0.00017779 | 0.0 | 0.00 Modify | 0.73205 | 0.73205 | 0.73205 | 0.0 | 0.37 Other | | 0.1071 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10226.0 ave 10226 max 10226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509947.0 ave 509947 max 509947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509947 Ave neighs/atom = 127.48675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.026780742296, Press = 0.819096831654483 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17407.647 -17407.647 -17578.21 -17578.21 329.96649 329.96649 44331.374 44331.374 1091.1162 1091.1162 21000 -17409.501 -17409.501 -17582.304 -17582.304 334.29916 334.29916 44386.456 44386.456 -1565.7628 -1565.7628 Loop time of 187.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.128 hours/ns, 5.329 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 | 186.6 | 186.6 | 186.6 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24547 | 0.24547 | 0.24547 | 0.0 | 0.13 Output | 0.00017841 | 0.00017841 | 0.00017841 | 0.0 | 0.00 Modify | 0.70978 | 0.70978 | 0.70978 | 0.0 | 0.38 Other | | 0.106 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10344.0 ave 10344 max 10344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510562.0 ave 510562 max 510562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510562 Ave neighs/atom = 127.64050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909718397519, Press = 1.17591581421902 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17409.501 -17409.501 -17582.304 -17582.304 334.29916 334.29916 44386.456 44386.456 -1565.7628 -1565.7628 22000 -17412.159 -17412.159 -17585.434 -17585.434 335.21197 335.21197 44317.059 44317.059 949.26349 949.26349 Loop time of 183.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.470 ns/day, 51.037 hours/ns, 5.443 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 | 182.69 | 182.69 | 182.69 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23904 | 0.23904 | 0.23904 | 0.0 | 0.13 Output | 0.00022968 | 0.00022968 | 0.00022968 | 0.0 | 0.00 Modify | 0.70363 | 0.70363 | 0.70363 | 0.0 | 0.38 Other | | 0.1054 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10098.0 ave 10098 max 10098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509782.0 ave 509782 max 509782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509782 Ave neighs/atom = 127.44550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804877411761, Press = 5.08170741922028 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17412.159 -17412.159 -17585.434 -17585.434 335.21197 335.21197 44317.059 44317.059 949.26349 949.26349 23000 -17413.781 -17413.781 -17584.585 -17584.585 330.43183 330.43183 44298.288 44298.288 1763.0075 1763.0075 Loop time of 184.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.249 hours/ns, 5.420 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 | 183.43 | 183.43 | 183.43 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24341 | 0.24341 | 0.24341 | 0.0 | 0.13 Output | 0.00018009 | 0.00018009 | 0.00018009 | 0.0 | 0.00 Modify | 0.71298 | 0.71298 | 0.71298 | 0.0 | 0.39 Other | | 0.1064 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10344.0 ave 10344 max 10344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510267.0 ave 510267 max 510267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510267 Ave neighs/atom = 127.56675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783394383277, Press = -1.01113018712477 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17413.781 -17413.781 -17584.585 -17584.585 330.43183 330.43183 44298.288 44298.288 1763.0075 1763.0075 24000 -17407.995 -17407.995 -17581.09 -17581.09 334.86303 334.86303 44384.484 44384.484 -1422.7939 -1422.7939 Loop time of 184.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.244 hours/ns, 5.421 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 | 183.42 | 183.42 | 183.42 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24302 | 0.24302 | 0.24302 | 0.0 | 0.13 Output | 0.00049396 | 0.00049396 | 0.00049396 | 0.0 | 0.00 Modify | 0.71045 | 0.71045 | 0.71045 | 0.0 | 0.39 Other | | 0.1069 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10222.0 ave 10222 max 10222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510602.0 ave 510602 max 510602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510602 Ave neighs/atom = 127.65050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78707368886, Press = 0.952076353529011 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17407.995 -17407.995 -17581.09 -17581.09 334.86303 334.86303 44384.484 44384.484 -1422.7939 -1422.7939 25000 -17411.115 -17411.115 -17581.329 -17581.329 329.29086 329.29086 44348.65 44348.65 75.924671 75.924671 Loop time of 188.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.489 hours/ns, 5.292 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 | 187.89 | 187.89 | 187.89 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24424 | 0.24424 | 0.24424 | 0.0 | 0.13 Output | 0.00017568 | 0.00017568 | 0.00017568 | 0.0 | 0.00 Modify | 0.71666 | 0.71666 | 0.71666 | 0.0 | 0.38 Other | | 0.1071 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10260.0 ave 10260 max 10260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509521.0 ave 509521 max 509521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509521 Ave neighs/atom = 127.38025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825247354607, Press = 3.00533240138806 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17411.115 -17411.115 -17581.329 -17581.329 329.29086 329.29086 44348.65 44348.65 75.924671 75.924671 26000 -17408.706 -17408.706 -17580.748 -17580.748 332.82622 332.82622 44324.98 44324.98 1150.9122 1150.9122 Loop time of 177.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.486 ns/day, 49.378 hours/ns, 5.626 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 | 176.71 | 176.71 | 176.71 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24083 | 0.24083 | 0.24083 | 0.0 | 0.14 Output | 0.00017515 | 0.00017515 | 0.00017515 | 0.0 | 0.00 Modify | 0.7035 | 0.7035 | 0.7035 | 0.0 | 0.40 Other | | 0.1071 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10214.0 ave 10214 max 10214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509796.0 ave 509796 max 509796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509796 Ave neighs/atom = 127.44900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785241543186, Press = 1.48339042176854 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17408.706 -17408.706 -17580.748 -17580.748 332.82622 332.82622 44324.98 44324.98 1150.9122 1150.9122 27000 -17408.284 -17408.284 -17580.957 -17580.957 334.04637 334.04637 44373.171 44373.171 -852.52217 -852.52217 Loop time of 184.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.373 hours/ns, 5.407 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 | 183.88 | 183.88 | 183.88 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24293 | 0.24293 | 0.24293 | 0.0 | 0.13 Output | 0.00017168 | 0.00017168 | 0.00017168 | 0.0 | 0.00 Modify | 0.71109 | 0.71109 | 0.71109 | 0.0 | 0.38 Other | | 0.1066 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10203.0 ave 10203 max 10203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510277.0 ave 510277 max 510277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510277 Ave neighs/atom = 127.56925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.767887423436, Press = -0.477190583653469 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17408.284 -17408.284 -17580.957 -17580.957 334.04637 334.04637 44373.171 44373.171 -852.52217 -852.52217 28000 -17409.64 -17409.64 -17581.468 -17581.468 332.41326 332.41326 44382.303 44382.303 -1340.6936 -1340.6936 Loop time of 179.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 49.984 hours/ns, 5.557 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 | 178.89 | 178.89 | 178.89 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23963 | 0.23963 | 0.23963 | 0.0 | 0.13 Output | 0.00017766 | 0.00017766 | 0.00017766 | 0.0 | 0.00 Modify | 0.70467 | 0.70467 | 0.70467 | 0.0 | 0.39 Other | | 0.1064 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10088.0 ave 10088 max 10088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509533.0 ave 509533 max 509533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509533 Ave neighs/atom = 127.38325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.780828440356, Press = 4.48980502134641 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_e_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17429.941 -17429.941 -17592.813 -17592.813 315.0884 315.0884 44312.833 44312.833 -26.566449 -26.566449 29000 -17430.689 -17430.689 -17594.702 -17594.702 317.29373 317.29373 44303.599 44303.599 149.91291 149.91291 Loop time of 185.071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.409 hours/ns, 5.403 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 | 184 | 184 | 184 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24579 | 0.24579 | 0.24579 | 0.0 | 0.13 Output | 0.00017631 | 0.00017631 | 0.00017631 | 0.0 | 0.00 Modify | 0.7163 | 0.7163 | 0.7163 | 0.0 | 0.39 Other | | 0.1064 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10329.0 ave 10329 max 10329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509271.0 ave 509271 max 509271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509271 Ave neighs/atom = 127.31775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897367995918, Press = 0.771636266541729 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17430.689 -17430.689 -17594.702 -17594.702 317.29373 317.29373 44303.599 44303.599 149.91291 149.91291 30000 -17431.197 -17431.197 -17592.888 -17592.888 312.8022 312.8022 44272.017 44272.017 1638.0547 1638.0547 Loop time of 188.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.245 hours/ns, 5.317 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 | 187.01 | 187.01 | 187.01 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24556 | 0.24556 | 0.24556 | 0.0 | 0.13 Output | 0.00017592 | 0.00017592 | 0.00017592 | 0.0 | 0.00 Modify | 0.72344 | 0.72344 | 0.72344 | 0.0 | 0.38 Other | | 0.1067 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10238.0 ave 10238 max 10238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509193.0 ave 509193 max 509193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509193 Ave neighs/atom = 127.29825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.914247864253, Press = 0.527229589787545 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17431.197 -17431.197 -17592.888 -17592.888 312.8022 312.8022 44272.017 44272.017 1638.0547 1638.0547 31000 -17429.872 -17429.872 -17592.055 -17592.055 313.75407 313.75407 44254.979 44254.979 2402.6059 2402.6059 Loop time of 180.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.479 ns/day, 50.077 hours/ns, 5.547 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 | 179.22 | 179.22 | 179.22 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24482 | 0.24482 | 0.24482 | 0.0 | 0.14 Output | 0.00017648 | 0.00017648 | 0.00017648 | 0.0 | 0.00 Modify | 0.7063 | 0.7063 | 0.7063 | 0.0 | 0.39 Other | | 0.107 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10369.0 ave 10369 max 10369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510277.0 ave 510277 max 510277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510277 Ave neighs/atom = 127.56925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890980652986, Press = -0.450635538431657 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17429.872 -17429.872 -17592.055 -17592.055 313.75407 313.75407 44254.979 44254.979 2402.6059 2402.6059 32000 -17435.162 -17435.162 -17595.009 -17595.009 309.23574 309.23574 44266.413 44266.413 1562.5805 1562.5805 Loop time of 170.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.507 ns/day, 47.312 hours/ns, 5.871 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 | 169.29 | 169.29 | 169.29 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23773 | 0.23773 | 0.23773 | 0.0 | 0.14 Output | 0.00017607 | 0.00017607 | 0.00017607 | 0.0 | 0.00 Modify | 0.68392 | 0.68392 | 0.68392 | 0.0 | 0.40 Other | | 0.1055 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10313.0 ave 10313 max 10313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510776.0 ave 510776 max 510776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510776 Ave neighs/atom = 127.69400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863262475546, Press = -1.39059135107637 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17435.162 -17435.162 -17595.009 -17595.009 309.23574 309.23574 44266.413 44266.413 1562.5805 1562.5805 33000 -17425.834 -17425.834 -17587.578 -17587.578 312.9048 312.9048 44320.46 44320.46 314.79894 314.79894 Loop time of 175.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.491 ns/day, 48.859 hours/ns, 5.685 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 | 174.84 | 174.84 | 174.84 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24361 | 0.24361 | 0.24361 | 0.0 | 0.14 Output | 0.00017328 | 0.00017328 | 0.00017328 | 0.0 | 0.00 Modify | 0.69869 | 0.69869 | 0.69869 | 0.0 | 0.40 Other | | 0.1063 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10347.0 ave 10347 max 10347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510317.0 ave 510317 max 510317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510317 Ave neighs/atom = 127.57925 Neighbor list builds = 0 Dangerous builds = ous builds = 0 flag: Temp = 293.341712776526, Press = -1.6207478927698 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17453.608 -17453.608 -17601.621 -17601.621 286.34063 286.34063 44290.289 44290.289 -489.80746 -489.80746 34000 -17450.026 -17450.026 -17599.589 -17599.589 289.34025 289.34025 44290.913 44290.913 -216.25492 -216.25492 Loop time of 176.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.489 ns/day, 49.082 hours/ns, 5.660 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 | 175.65 | 175.65 | 175.65 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24169 | 0.24169 | 0.24169 | 0.0 | 0.14 Output | 0.00016978 | 0.00016978 | 0.00016978 | 0.0 | 0.00 Modify | 0.69445 | 0.69445 | 0.69445 | 0.0 | 0.39 Other | | 0.105 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10291.0 ave 10291 max 10291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509582.0 ave 509582 max 509582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509582 Ave neighs/atom = 127.39550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413803566277, Press = -1.87332243361991 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17450.026 -17450.026 -17599.589 -17599.589 289.34025 289.34025 44290.913 44290.913 -216.25492 -216.25492 35000 -17453.415 -17453.415 -17604.603 -17604.603 292.48339 292.48339 44255.538 44255.538 715.49253 715.49253 Loop time of 180.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.479 ns/day, 50.085 hours/ns, 5.546 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 | 179.24 | 179.24 | 179.24 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24573 | 0.24573 | 0.24573 | 0.0 | 0.14 Output | 0.00017614 | 0.00017614 | 0.00017614 | 0.0 | 0.00 Modify | 0.7096 | 0.7096 | 0.7096 | 0.0 | 0.39 Other | | 0.1058 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10342.0 ave 10342 max 10342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509676.0 ave 509676 max 509676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509676 Ave neighs/atom = 127.41900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362033896241, Press = -1.41799916823493 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17453.415 -17453.415 -17604.603 -17604.603 292.48339 292.48339 44255.538 44255.538 715.49253 715.49253 36000 -17454.73 -17454.73 -17604.674 -17604.674 290.0762 290.0762 44211.211 44211.211 2414.7366 2414.7366 Loop time of 176.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.489 ns/day, 49.076 hours/ns, 5.660 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 | 175.63 | 175.63 | 175.63 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24395 | 0.24395 | 0.24395 | 0.0 | 0.14 Output | 0.0002354 | 0.0002354 | 0.0002354 | 0.0 | 0.00 Modify | 0.69784 | 0.69784 | 0.69784 | 0.0 | 0.39 Other | | 0.1045 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10335.0 ave 10335 max 10335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 509305.0 ave 509305 max 509305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509305 Ave neighs/atom = 127.32625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.350148467477, Press = -1.62093648564202 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17454.73 -17454.73 -17604.674 -17604.674 290.0762 290.0762 44211.211 44211.211 2414.7366 2414.7366 37000 -17452.397 -17452.397 -17603.002 -17603.002 291.35521 291.35521 44195.576 44195.576 3300.1151 3300.1151 Loop time of 177.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.487 ns/day, 49.266 hours/ns, 5.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.31 | 176.31 | 176.31 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24267 | 0.24267 | 0.24267 | 0.0 | 0.14 Output | 0.0002302 | 0.0002302 | 0.0002302 | 0.0 | 0.00 Modify | 0.70331 | 0.70331 | 0.70331 | 0.0 | 0.40 Other | | 0.1048 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10323.0 ave 10323 max 10323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510265.0 ave 510265 max 510265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510265 Ave neighs/atom = 127.56625 Neighbor list builds = 0 Dangerous builds = 0 44272.8293509763 LAMMPS calculation completed