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_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0800001 4.0800001 4.0800001 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800001 40.800001 40.800001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800001 40.800001 40.800001) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 67917.3163756143 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_066295357485_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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 9 9 9 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15067.791 -15067.791 -15240 -15240 333.15 333.15 67917.316 67917.316 2708.253 2708.253 1000 -14877.397 -14877.397 -15054.099 -15054.099 341.84102 341.84102 69151.625 69151.625 -2168.6888 -2168.6888 Loop time of 136.155 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.821 hours/ns, 7.345 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 | 135.08 | 135.08 | 135.08 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21185 | 0.21185 | 0.21185 | 0.0 | 0.16 Output | 0.00027921 | 0.00027921 | 0.00027921 | 0.0 | 0.00 Modify | 0.7553 | 0.7553 | 0.7553 | 0.0 | 0.55 Other | | 0.1061 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400000.0 ave 400000 max 400000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400000 Ave neighs/atom = 100.00000 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14877.397 -14877.397 -15054.099 -15054.099 341.84102 341.84102 69151.625 69151.625 -2168.6888 -2168.6888 2000 -14898.3 -14898.3 -15071.311 -15071.311 334.70064 334.70064 68969.281 68969.281 -149.47543 -149.47543 Loop time of 138.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.568 hours/ns, 7.202 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.7 | 137.7 | 137.7 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22288 | 0.22288 | 0.22288 | 0.0 | 0.16 Output | 0.00020483 | 0.00020483 | 0.00020483 | 0.0 | 0.00 Modify | 0.80573 | 0.80573 | 0.80573 | 0.0 | 0.58 Other | | 0.1147 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 395039.0 ave 395039 max 395039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395039 Ave neighs/atom = 98.759750 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14898.3 -14898.3 -15071.311 -15071.311 334.70064 334.70064 68969.281 68969.281 -149.47543 -149.47543 3000 -14892.496 -14892.496 -15066.984 -15066.984 337.55983 337.55983 69074.502 69074.502 -2143.3835 -2143.3835 Loop time of 139.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.821 hours/ns, 7.155 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 | 138.72 | 138.72 | 138.72 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20837 | 0.20837 | 0.20837 | 0.0 | 0.15 Output | 0.00025615 | 0.00025615 | 0.00025615 | 0.0 | 0.00 Modify | 0.71875 | 0.71875 | 0.71875 | 0.0 | 0.51 Other | | 0.1045 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396129.0 ave 396129 max 396129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396129 Ave neighs/atom = 99.032250 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14892.496 -14892.496 -15066.984 -15066.984 337.55983 337.55983 69074.502 69074.502 -2143.3835 -2143.3835 4000 -14896.522 -14896.522 -15065.5 -15065.5 326.90042 326.90042 68988.984 68988.984 196.00028 196.00028 Loop time of 142.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.453 hours/ns, 7.041 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 | 140.96 | 140.96 | 140.96 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21201 | 0.21201 | 0.21201 | 0.0 | 0.15 Output | 0.00025627 | 0.00025627 | 0.00025627 | 0.0 | 0.00 Modify | 0.75463 | 0.75463 | 0.75463 | 0.0 | 0.53 Other | | 0.107 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 395588.0 ave 395588 max 39555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397205 Ave neighs/atom = 99.301250 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14959.964 -14959.964 -15098.31 -15098.31 267.64032 267.64032 68819.643 68819.643 -865.46331 -865.46331 5000 -14953.012 -14953.012 -15095.001 -15095.001 274.68741 274.68741 68818.511 68818.511 -328.46218 -328.46218 Loop time of 130.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.662 ns/day, 36.228 hours/ns, 7.667 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 | 129.42 | 129.42 | 129.42 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20452 | 0.20452 | 0.20452 | 0.0 | 0.16 Output | 0.00017541 | 0.00017541 | 0.00017541 | 0.0 | 0.00 Modify | 0.69749 | 0.69749 | 0.69749 | 0.0 | 0.53 Other | | 0.1041 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397226.0 ave 397226 max 397226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397226 Ave neighs/atom = 99.306500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 275.952896222669, Press = 201.339726490769 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14953.012 -14953.012 -15095.001 -15095.001 274.68741 274.68741 68818.511 68818.511 -328.46218 -328.46218 6000 -14958.644 -14958.644 -15098.198 -15098.198 269.97667 269.97667 68817.077 68817.077 -806.14613 -806.14613 Loop time of 117.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.694 hours/ns, 8.496 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.72 | 116.72 | 116.72 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19584 | 0.19584 | 0.19584 | 0.0 | 0.17 Output | 0.00018293 | 0.00018293 | 0.00018293 | 0.0 | 0.00 Modify | 0.67671 | 0.67671 | 0.67671 | 0.0 | 0.57 Other | | 0.1039 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397164.0 ave 397164 max 397164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397164 Ave neighs/atom = 99.291000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.633048968996, Press = -5.40685924806789 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14958.644 -14958.644 -15098.198 -15098.198 269.97667 269.97667 68817.077 68817.077 -806.14613 -806.14613 7000 -14954.416 -14954.416 -15098.077 -15098.077 277.92156 277.92156 68810.371 68810.371 -564.00157 -564.00157 Loop time of 165.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.522 ns/day, 45.940 hours/ns, 6.046 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 | 164.2 | 164.2 | 164.2 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23264 | 0.23264 | 0.23264 | 0.0 | 0.14 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.84584 | 0.84584 | 0.84584 | 0.0 | 0.51 Other | | 0.1081 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397198.0 ave 397198 max 397198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397198 Ave neighs/atom = 99.299500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.315195163425, Press = 7.07399704027814 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14954.416 -14954.416 -15098.077 -15098.077 277.92156 277.92156 68810.371 68810.371 -564.00157 -564.00157 8000 -14962.582 -14962.582 -15101.217 -15101.217 268.19916 268.19916 68814.9 68814.9 -1216.0122 -1216.0122 Loop time of 186.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.865 hours/ns, 5.356 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 | 185.46 | 185.46 | 185.46 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24446 | 0.24446 | 0.24446 | 0.0 | 0.13 Output | 0.00027623 | 0.00027623 | 0.00027623 | 0.0 | 0.00 Modify | 0.90027 | 0.90027 | 0.90027 | 0.0 | 0.48 Other | | 0.1109 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397228.0 ave 397228 max 397228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397228 Ave neighs/atom = 99.307000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.227813452948, Press = 2.42483356559327 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14962.582 -14962.582 -15101.217 -15101.217 268.19916 268.19916 68814.9 68814.9 -1216.0122 -1216.0122 9000 -14957.899 -14957.899 -15101.889 -15101.889 278.55923 278.55923 68754.602 68754.602 287.66487 287.66487 Loop time of 167.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.516 ns/day, 46.489 hours/ns, 5.975 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 | 166.18 | 166.18 | 166.18 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.234 | 0.234 | 0.234 | 0.0 | 0.14 Output | 0.00018198 | 0.00018198 | 0.00018198 | 0.0 | 0.00 Modify | 0.84217 | 0.84217 | 0.84217 | 0.0 | 0.50 Other | | 0.1062 | | | 0.06 Nlocaocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396092.0 ave 396092 max 396092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396092 Ave neighs/atom = 99.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158815506362, Press = -9.38139184338735 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14890.862 -14890.862 -15061.356 -15061.356 329.83168 329.83168 69003.578 69003.578 452.58671 452.58671 10000 -14895.783 -14895.783 -15069.066 -15069.066 335.22733 335.22733 68985.271 68985.271 -216.44963 -216.44963 Loop time of 166.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.517 ns/day, 46.385 hours/ns, 5.989 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 | 165.81 | 165.81 | 165.81 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23151 | 0.23151 | 0.23151 | 0.0 | 0.14 Output | 0.00022976 | 0.00022976 | 0.00022976 | 0.0 | 0.00 Modify | 0.84264 | 0.84264 | 0.84264 | 0.0 | 0.50 Other | | 0.1051 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 395741.0 ave 395741 max 395741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395741 Ave neighs/atom = 98.935250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.469122193891, Press = -4.01617010167412 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14895.783 -14895.783 -15069.066 -15069.066 335.22733 335.22733 68985.271 68985.271 -216.44963 -216.44963 11000 -14892.948 -14892.948 -15065.477 -15065.477 333.7676 333.7676 68985.328 68985.328 296.22928 296.22928 Loop time of 166.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.520 ns/day, 46.141 hours/ns, 6.020 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 | 165.02 | 165.02 | 165.02 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22029 | 0.22029 | 0.22029 | 0.0 | 0.13 Output | 0.00018183 | 0.00018183 | 0.00018183 | 0.0 | 0.00 Modify | 0.76168 | 0.76168 | 0.76168 | 0.0 | 0.46 Other | | 0.1008 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396115.0 ave 396115 max 396115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396115 Ave neighs/atom = 99.028750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.340913118377, Press = -7.96573016607662 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14892.948 -14892.948 -15065.477 -15065.477 333.7676 333.7676 68985.328 68985.328 296.22928 296.22928 12000 -14895.661 -14895.661 -15064.627 -15064.627 326.87544 326.87544 69030.739 69030.739 -788.74102 -788.74102 Loop time of 161.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.536 ns/day, 44.737 hours/ns, 6.209 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 | 159.87 | 159.87 | 159.87 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22947 | 0.22947 | 0.22947 | 0.0 | 0.14 Output | 0.00022376 | 0.00022376 | 0.00022376 | 0.0 | 0.00 Modify | 0.84642 | 0.84642 | 0.84642 | 0.0 | 0.53 Other | | 0.1055 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396010.0 ave 396010 max 396010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396010 Ave neighs/atom = 99.002500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416925727094, Press = -4.8284110988262 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14895.661 -14895.661 -15064.627 -15064.627 326.87544 326.87544 69030.739 69030.739 -788.74102 -788.74102 13000 -14890.603 -14890.603 -15064.656 -15064.656 336.7164 336.7164 68952.789 68952.789 1313.4077 1313.4077 Loop time of 133.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.144 hours/ns, 7.478 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 | 132.67 | 132.67 | 132.67 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2048 | 0.2048 | 0.2048 | 0.0 | 0.15 Output | 0.00022929 | 0.00022929 | 0.00022929 | 0.0 | 0.00 Modify | 0.74265 | 0.74265 | 0.74265 | 0.0 | 0.56 Other | | 0.1026 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 395889.0 ave 395889 max 395889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395889 Ave neighs/atom = 98.972250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.378615035001, Press = -9.15474897410995 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14890.603 -14890.603 -15064.656 -15064.656 336.7164 336.7164 68952.789 68952.789 1313.4077 1313.4077 14000 -14894.723 -14894.723 -15067.193 -15067.193 333.65503 333.65503 68963.154 68963.154 646.3452 646.3452 Loop time of 166.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.520 ns/day, 46.143 hours/ns, 6.020 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 | 164.93 | 164.93 | 164.93 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23051 | 0.23051 | 0.23051 | 0.0 | 0.14 Output | 0.00023023 | 0.00023023 | 0.00023023 | 0.0 | 0.00 Modify | 0.84657 | 0.84657 | 0.84657 | 0.0 | 0.51 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: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396297.0 ave 396297 max 396297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396297 Ave neighs/atom = 99.074250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444770007501, Press = -5.26623472899171 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14894.723 -14894.723 -15067.193 -15067.193 333.65503 333.65503 68963.154 68963.154 646.3452 646.3452 15000 -14894.053 -14894.053 -15068.378 -15068.378 337.24327 337.24327 69046.215 69046.215 -1644.6839 -1644.6839 Loop time of 174.071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.496 ns/day, 48.353 hours/ns, 5.745 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 | 172.9 | 172.9 | 172.9 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22975 | 0.22975 | 0.22975 | 0.0 | 0.13 Output | 0.00018283 | 0.00018283 | 0.00018283 | 0.0 | 0.00 Modify | 0.83797 | 0.83797 | 0.83797 | 0.0 | 0.48 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: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396141.0 ave 396141 max 396141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396141 Ave neighs/atom = 99.035250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.286582313283, Press = -0.548509825356739 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14894.053 -14894.053 -15068.378 -15068.378 337.24327 337.24327 69046.215 69046.215 -1644.6839 -1644.6839 16000 -14896.407 -14896.407 -15065.947 -15065.947 327.98725 327.98725 68988.8 68988.8 125.78445 125.78445 Loop time of 168.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.512 ns/day, 46.855 hours/ns, 5.929 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 | 167.49 | 167.49 | 167.49 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23266 | 0.23266 | 0.23266 | 0.0 | 0.14 Output | 0.00022454 | 0.00022454 | 0.00022454 | 0.0 | 0.00 Modify | 0.84837 | 0.84837 | 0.84837 | 0.0 | 0.50 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: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 395808.0 ave 395808 max 395808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395808 Ave neighs/atom = 98.952000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.216459405389, Press = -3.24136893264776 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14896.407 -14896.407 -15065.947 -15065.947 327.98725 327.98725 68988.8 68988.8 125.78445 125.78445 17000 -14897.282 -14897.282 -15068.152 -15068.152 330.55845 330.55845 68924.202 68924.202 1433.8565 1433.8565 Loop time of 150.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.572 ns/day, 41.933 hours/ns, 6.624 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 | 149.83 | 149.83 | 149.83 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22022 | 0.22022 | 0.22022 | 0.0 | 0.15 Output | 0.00017598 | 0.00017598 | 0.00017598 | 0.0 | 0.00 Modify | 0.80639 | 0.80639 | 0.80639 | 0.0 | 0.53 Other | | 0.1056 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396064.0 ave 396064 max 396064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396064 Ave neighs/atom = 99.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.175784543089, Press = -6.49787984935922 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14897.282 -14897.282 -15068.152 -15068.152 330.55845 330.55845 68924.202 68924.202 1433.8565 1433.8565 18000 -14893.872 -14893.872 -15067.139 -15067.139 335.19754 335.19754 68964.918 68964.918 606.37977 606.37977 Loop time of 126.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.684 ns/day, 35.080 hours/ns, 7.918 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.28 | 125.28 | 125.28 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19844 | 0.19844 | 0.19844 | 0.0 | 0.16 Output | 0.00027659 | 0.00027659 | 0.00027659 | 0.0 | 0.00 Modify | 0.70428 | 0.70428 | 0.70428 | 0.0 | 0.56 Other | | 0.1015 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396340.0 ave 396340 max 396340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396340 Ave neighs/atom = 99.085000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.216590725895, Press = -2.19528199916892 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14893.872 -14893.872 -15067.139 -15067.139 335.19754 335.19754 68964.918 68964.918 606.37977 606.37977 19000 -14894.922 -14894.922 -15066.054 -15066.054 331.06731 331.06731 69028.648 69028.648 -915.2496 -915.2496 Loop time of 147.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.587 ns/day, 40.892 hours/ns, 6.793 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 | 146.12 | 146.12 | 146.12 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21436 | 0.21436 | 0.21436 | 0.0 | 0.15 Output | 0.00017672 | 0.00017672 | 0.00017672 | 0.0 | 0.00 Modify | 0.76738 | 0.76738 | 0.76738 | 0.0 | 0.52 Other | | 0.1055 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396289.0 ave 396289 max 396289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396289 Ave neighs/atom = 99.072250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.190371115583, Press = -4.40415857648326 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14894.922 -14894.922 -15066.054 -15066.054 331.06731 331.06731 69028.648 69028.648 -915.2496 -915.2496 20000 -14893.592 -14893.592 -15067.718 -15067.718 336.85928 336.85928 69002.397 69002.397 -462.35916 -462.35916 Loop time of 145.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.429 hours/ns, 6.871 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.49 | 144.49 | 144.49 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21119 | 0.21119 | 0.21119 | 0.0 | 0.15 Output | 0.00018372 | 0.00018372 | 0.00018372 | 0.0 | 0.00 Modify | 0.74242 | 0.74242 | 0.74242 | 0.0 | 0.51 Other | | 0.1032 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 395829.0 ave 395829 max 395829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395829 Ave neighs/atom = 98.957250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.212701745155, Press = -5.84681700955385 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14893.592 -14893.592 -15067.718 -15067.718 336.85928 336.85928 69002.397 69002.397 -462.35916 -462.35916 21000 -14891.48 -14891.48 -15066.351 -15066.351 338.30091 338.30091 68966.77 68966.77 715.94313 715.94313 Loop time of 153.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.563 ns/day, 42.631 hours/ns, 6.516 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 | 152.44 | 152.44 | 152.44 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20967 | 0.20967 | 0.20967 | 0.0 | 0.14 Output | 0.00018708 | 0.00018708 | 0.00018708 | 0.0 | 0.00 Modify | 0.72145 | 0.72145 | 0.72145 | 0.0 | 0.47 Other | | 0.1001 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396031.0 ave 396031 max 396031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396031 Ave neighs/atom = 99.007750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.179204489688, Press = -4.00228311960336 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14891.48 -14891.48 -15066.351 -15066.351 338.30091 338.30091 68966.77 68966.77 715.94313 715.94313 22000 -14900.487 -14900.487 -15069.56 -15069.56 327.08291 327.08291 68947.397 68947.397 631.31973 631.31973 Loop time of 145.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.537 hours/ns, 6.852 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 | 144.95 | 144.95 | 144.95 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20704 | 0.20704 | 0.20704 | 0.0 | 0.14 Output | 0.00017832 | 0.00017832 | 0.00017832 | 0.0 | 0.00 Modify | 0.68424 | 0.68424 | 0.68424 | 0.0 | 0.47 Other | | 0.09609 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396087.0 ave 396087 max 396087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396087 Ave neighs/atom = 99.021750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.193519856583, Press = -1.42056649516986 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14900.487 -14900.487 -15069.56 -15069.56 327.08291 327.08291 68947.397 68947.397 631.31973 631.31973 23000 -14893.791 -14893.791 -15066.807 -15066.807 334.7118 334.7118 68946.703 68946.703 1068.1534 1068.1534 Loop time of 118.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.052 hours/ns, 8.404 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.02 | 118.02 | 118.02 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19412 | 0.19412 | 0.19412 | 0.0 | 0.16 Output | 0.00017775 | 0.00017775 | 0.00017775 | 0.0 | 0.00 Modify | 0.66994 | 0.66994 | 0.66994 | 0.0 | 0.56 Other | | 0.1011 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396338.0 ave 396338 max 396338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396338 Ave neighs/atom = 99.084500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.177587294631, Press = -1.44355108438731 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14893.791 -14893.791 -15066.807 -15066.807 334.7118 334.7118 68946.703 68946.703 1068.1534 1068.1534 24000 -14900.683 -14900.683 -150705087.81 -15087.81 285.78638 285.78638 68891.819 68891.819 -1035.3365 -1035.3365 Loop time of 144.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.053 hours/ns, 6.935 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 | 143.21 | 143.21 | 143.21 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20704 | 0.20704 | 0.20704 | 0.0 | 0.14 Output | 0.00052164 | 0.00052164 | 0.00052164 | 0.0 | 0.00 Modify | 0.67844 | 0.67844 | 0.67844 | 0.0 | 0.47 Other | | 0.09399 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396917.0 ave 396917 max 396917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396917 Ave neighs/atom = 99.229250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773901317695, Press = -0.518534813000204 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14940.083 -14940.083 -15087.81 -15087.81 285.78638 285.78638 68891.819 68891.819 -1035.3365 -1035.3365 25000 -14939.016 -14939.016 -15089.577 -15089.577 291.27159 291.27159 68845.491 68845.491 -47.349886 -47.349886 Loop time of 143.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 39.974 hours/ns, 6.949 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 | 142.93 | 142.93 | 142.93 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20716 | 0.20716 | 0.20716 | 0.0 | 0.14 Output | 0.00023215 | 0.00023215 | 0.00023215 | 0.0 | 0.00 Modify | 0.67774 | 0.67774 | 0.67774 | 0.0 | 0.47 Other | | 0.09399 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396566.0 ave 396566 max 396566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396566 Ave neighs/atom = 99.141500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800623892967, Press = -0.256135173794852 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14939.016 -14939.016 -15089.577 -15089.577 291.27159 291.27159 68845.491 68845.491 -47.349886 -47.349886 26000 -14939.483 -14939.483 -15091.928 -15091.928 294.9151 294.9151 68808.684 68808.684 572.84962 572.84962 Loop time of 143.741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.928 hours/ns, 6.957 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 | 142.76 | 142.76 | 142.76 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20851 | 0.20851 | 0.20851 | 0.0 | 0.15 Output | 0.00023053 | 0.00023053 | 0.00023053 | 0.0 | 0.00 Modify | 0.67794 | 0.67794 | 0.67794 | 0.0 | 0.47 Other | | 0.0949 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396857.0 ave 396857 max 396857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396857 Ave neighs/atom = 99.214250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.797564364353, Press = -1.14409068070438 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14939.483 -14939.483 -15091.928 -15091.928 294.9151 294.9151 68808.684 68808.684 572.84962 572.84962 27000 -14932.099 -14932.099 -15083.402 -15083.402 292.70492 292.70492 68868.952 68868.952 338.3392 338.3392 Loop time of 144.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 40.006 hours/ns, 6.943 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 | 143.04 | 143.04 | 143.04 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20592 | 0.20592 | 0.20592 | 0.0 | 0.14 Output | 0.00018087 | 0.00018087 | 0.00018087 | 0.0 | 0.00 Modify | 0.67657 | 0.67657 | 0.67657 | 0.0 | 0.47 Other | | 0.09525 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397157.0 ave 397157 max 397157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397157 Ave neighs/atom = 99.289250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799385359596, Press = -1.14176761194286 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14932.099 -14932.099 -15083.402 -15083.402 292.70492 292.70492 68868.952 68868.952 338.3392 338.3392 28000 -14939.591 -14939.591 -15088.86 -15088.86 288.77057 288.77057 68881.059 68881.059 -880.84524 -880.84524 Loop time of 144.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.597 ns/day, 40.224 hours/ns, 6.906 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 | 143.83 | 143.83 | 143.83 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20673 | 0.20673 | 0.20673 | 0.0 | 0.14 Output | 0.0001837 | 0.0001837 | 0.0001837 | 0.0 | 0.00 Modify | 0.67915 | 0.67915 | 0.67915 | 0.0 | 0.47 Other | | 0.09415 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396774.0 ave 396774 max 396774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396774 Ave neighs/atom = 99.193500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793426256742, Press = -2.37319490281197 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14939.591 -14939.591 -15088.86 -15088.86 288.77057 288.77057 68881.059 68881.059 -880.84524 -880.84524 29000 -14933.478 -14933.478 -15086.655 -15086.655 296.33251 296.33251 68928.435 68928.435 -1687.2521 -1687.2521 Loop time of 143.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.604 ns/day, 39.735 hours/ns, 6.991 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 | 142.07 | 142.07 | 142.07 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20639 | 0.20639 | 0.20639 | 0.0 | 0.14 Output | 0.00023113 | 0.00023113 | 0.00023113 | 0.0 | 0.00 Modify | 0.67727 | 0.67727 | 0.67727 | 0.0 | 0.47 Other | | 0.09404 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396868.0 ave 396868 max 396868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396868 Ave neighs/atom = 99.217000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762983230208, Press = -0.515249559410749 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14933.478 -14933.478 -15086.655 -15086.655 296.33251 296.33251 68928.435 68928.435 -1687.2521 -1687.2521 30000 -14932.319 -14932.319 -15081.783 -15081.783 289.14816 289.14816 68918.238 68918.238 -821.38925 -821.38925 Loop time of 142.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.605 ns/day, 39.644 hours/ns, 7.007 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 | 141.74 | 141.74 | 141.74 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20514 | 0.20514 | 0.20514 | 0.0 | 0.14 Output | 0.00022937 | 0.00022937 | 0.00022937 | 0.0 | 0.00 Modify | 0.67887 | 0.67887 | 0.67887 | 0.0 | 0.48 Other | | 0.09419 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396611.0 ave 396611 max 396611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396611 Ave neighs/atom = 99.152750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762732943621, Press = 0.307140031486169 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14932.319 -14932.319 -15081.783 -15081.783 289.14816 289.14816 68918.238 68918.238 -821.38925 -821.38925 31000 -14938.822 -14938.822 -15090.212 -15090.212 292.87481 292.87481 68845.739 68845.739 -147.16058 -147.16058 Loop time of 127.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.416 hours/ns, 7.843 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 | 126.53 | 126.53 | 126.53 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19972 | 0.19972 | 0.19972 | 0.0 | 0.16 Output | 0.00017622 | 0.00017622 | 0.00017622 | 0.0 | 0.00 Modify | 0.671 | 0.671 | 0.671 | 0.0 | 0.53 Other | | 0.09851 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396551.0 ave 396551 max 396551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396551 Ave neighs/atom = 99.137750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845456433434, Press = -0.787261749319848 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14938.822 -14938.822 -15090.212 -15090.212 292.87481 292.87481 68845.739 68845.739 -147.16058 -147.16058 32000 -14934.723 -14934.723 -15087.17 -15087.17 294.91939 294.91939 68833.644 68833.644 638.92719 638.92719 Loop time of 110.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.676 hours/ns, 9.055 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 | 109.47 | 109.47 | 109.47 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19267 | 0.19267 | 0.19267 | 0.0 | 0.17 Output | 0.00017573 | 0.00017573 | 0.00017573 | 0.0 | 0.00 Modify | 0.66347 | 0.66347 | 0.66347 | 0.0 | 0.60 Other | | 0.1031 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397029.0 ave 397029 max 397029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397029 Ave neighs/atom = 99.257250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850034459649, Press = 0.699005623284107 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14934.723 -14934.723 -15087.17 -15087.17 294.91939 294.91939 68833.644 68833.644 638.92719 638.92719 33000 -14939.896 -14939.896 -15089.36 -15089.36 289.14729 289.14729 68767.77 68767.77 1939.8428 1939.8428 Loop time of 116.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.241 hours/ns, 8.616 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 | 115.11 | 115.11 | 115.11 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19466 | 0.19466 | 0.19466 | 0.0 | 0.17 Output | 0.00023412 | 0.00023412 | 0.00023412 | 0.0 | 0.00 Modify | 0.66133 | 0.66133 | 0.66133 | 0.0 | 0.57 Other | | 0.1023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396840.0 ave 396840 max 396840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396840 Ave neighs/atom = 99.210000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872201201069, Press = -1.1145359246616 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14939.896 -14939.896 -15089.36 -15089.36 289.14729 289.14729 68767.77 68767.77 1939.8428 1939.8428 34000 -14935.16 -14935.16 -15089.467 -15089.467 298.5178 298.5178 68863.72 68863.72 -518.78276 -518.78276 Loop time of 114.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.817 hours/ns, 8.730 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 | 113.58 | 113.58 | 113.58 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19491 | 0.19491 | 0.19491 | 0.0 | 0.17 Output | 0.00022956 | 0.00022956 | 0.00022956 | 0.0 | 0.00 Modify | 0.66399 | 0.66399 | 0.66399 | 0.0 | 0.58 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397212.0 ave 397212 max 397212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397212 Ave neighs/atom = 99.303000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833190248841, Press = -1.90997736083325 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14935.16 -14935.16 -15089.467 -15089.467 298.5178 298.5178 68863.72 68863.72 -518.78276 -518.78276 35000 -14938.167 -14938.167 -15088.823 -15088.823 291.45325 291.45325 68867.419 68867.419 -502.01981 -502.01981 Loop time of 113.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.611 hours/ns, 8.787 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 | 112.84 | 112.84 | 112.84 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19402 | 0.19402 | 0.19402 | 0.0 | 0.17 Output | 0.00017592 | 0.00017592 | 0.00017592 | 0.0 | 0.00 Modify | 0.66335 | 0.66335 | 0.66335 | 0.0 | 0.58 Other | | 0.1035 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397011.0 ave 397011 max 397011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397011 Ave neighs/atom = 99.252750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851351464654, Press = 0.199862444764891 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14938.167 -14938.167 -15088.823 -15088.823 291.45325 291.45325 68867.419 68867.419 -502.01981 -502.01981 36000 -14937.072 -14937.072 -15087.987 -15087.987 291.95468 291.95468 68832.432 68832.432 508.47088 508.47088 Loop time of 113.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.514 hours/ns, 8.814 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 | 112.49 | 112.49 | 112.49 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19206 | 0.19206 | 0.19206 | 0.0 | 0.17 Output | 0.00017741 | 0.00017741 | 0.00017741 | 0.0 | 0.00 Modify | 0.66637 | 0.66637 | 0.66637 | 0.0 | 0.59 Other | | 0.1025 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396785.0 ave 396785 max 396785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396785 Ave neighs/atom = 99.196250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822980888258, Press = 0.220089280132371 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14937.072 -14937.072 -15087.987 -15087.987 291.95468 291.95468 68832.432 68832.432 508.47088 508.47088 37000 -14941.007 -14941.007 -15089.098 -15089.098 286.4929 286.4929 68846.245 68846.245 -53.837157 -53.837157 Loop time of 111.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 30.991 hours/ns, 8.963 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 | 110.61 | 110.61 | 110.61 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1926 | 0.1926 | 0.1926 | 0.0 | 0.17 Output | 0.00023388 | 0.00023388 | 0.00023388 | 0.0 | 0.00 Modify | 0.66592 | 0.66592 | 0.66592 | 0.0 | 0.60 Other | | 0.1024 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397058.0 ave 397058 max 397058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397058 Ave neighs/atom = 99.264500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.797673123132, Press = -1.20860044480605 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14941.007 -14941.007 -15089.098 -15089.098 286.4929 286.4929 68846.245 68846.245 -53.837157 -53.837157 38000 -14934.7 -14934.7 -15085.893 -15085.893 292.49343 292.49343 68876.929 68876.929 -308.10939 -308.10939 Loop time of 108.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.217 hours/ns, 9.193 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 | 107.83 | 107.83 | 107.83 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19027 | 0.19027 | 0.19027 | 0.0 | 0.17 Output | 0.00017711 | 0.00017711 | 0.00017711 | 0.0 | 0.00 Modify | 0.66181 | 0.66181 | 0.66181 | 0.0 | 0.61 Other | | 0.1024 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396885.0 ave 396885 max 396885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396885 Ave neighs/atom = 99.221250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772441743868, Press = -0.42025232135557 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14934.7 -14934.7 -15085.893 -15085.893 292.49343 292.49343 68876.929 68876.929 -308.10939 -308.10939 39000 -14936.667 -14936.667 -15089.644 -15089.644 295.94509 295.94509 68878.246 68878.246 -875.0169 -875.0169 Loop time of 109.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.299 hours/ns, 9.168 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 | 108.12 | 108.12 | 108.12 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18707 | 0.18707 | 0.18707 | 0.0 | 0.17 Output | 0.00017566 | 0.00017566 | 0.00017566 | 0.0 | 0.00 Modify | 0.66364 | 0.66364 | 0.66364 | 0.0 | 0.61 Other | | 0.1014 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396818.0 ave 396818 max 396818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396818 Ave neighs/atom = 99.204500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779834484064, Press = -0.987151636924556 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14936.667 -14936.667 -15089.644 -15089.644 295.94509 295.94509 68878.246 68878.246 -875.0169 -875.0169 40000 -14935.023 -14935.023 -15086.295 -15086.295 292.64646 292.64646 68835.698 68835.698 725.11986 725.11986 Loop time of 109.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.544 hours/ns, 9.094 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 | 109 | 109 | 109 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18921 | 0.18921 | 0.18921 | 0.0 | 0.17 Output | 0.00017525 | 0.00017525 | 0.00017525 | 0.0 | 0.00 Modify | 0.6618 | 0.6618 | 0.6618 | 0.0 | 0.60 Other | | 0.1028 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396797.0 ave 396797 max 396797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396797 Ave neighs/atom = 99.199250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792565688306, Press = -0.0789439486824507 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14935.023 -14935.023 -15086.295 -15086.295 292.64646 292.64646 68835.698 68835.698 725.11986 725.11986 41000 -14937.568 -14937.568 -15088.551 -15088.551 292.08848 292.08848 68810.859 68810.859 965.85001 965.85001 Loop time of 108.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.175 hours/ns, 9.205 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 | 107.68 | 107.68 | 107.68 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18767 | 0.18767 | 0.18767 | 0.0 | 0.17 Output | 0.00017535 | 0.00017535 | 0.00017535 | 0.0 | 0.00 Modify | 0.66197 | 0.66197 | 0.66197 | 0.0 | 0.61 Other | | 0.1026 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396889.0 ave 396889 max 396889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396889 Ave neighs/atom = 99.222250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825683314928, Press = -0.306800113400192 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14937.568 -14937.568 -15088.551 -15088.551 292.08848 292.08848 68810.859 68810.859 965.85001 965.85001 42000 -14934.455 -14934.455 -15087.458 -15087.458 295.99485 295.99485 68780.748 68780.748 1947.3463 1947.3463 Loop time of 108.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.264 hours/ns, 9.178 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 | 108 | 108 | 108 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18811 | 0.18811 | 0.18811 | 0.0 | 0.17 Output | 0.00017596 | 0.00017596 | 0.00017596 | 0.0 | 0.00 Modify | 0.66147 | 0.66147 | 0.66147 | 0.0 | 0.61 Other | | 0.1033 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397130.0 ave 397130 max 397130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397130 Ave neighs/atom = 99.282500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858956464285, Press = -1.13875107726043 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14934.455 -14934.455 -15087.458 -15087.458 295.99485 295.99485 68780.748 68780.748 1947.3463 1947.3463 43000 -14933.24 -14933.24 -15086.994 -15086.994 297.44826 297.44826 68931.921 68931.921 -1870.1987 -1870.1987 Loop time of 109.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.354 hours/ns, 9.151 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 | 108.32 | 108.32 | 108.32 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18708 | 0.18708 | 0.18708 | 0.0 | 0.17 Output | 0.00023459 | 0.00023459 | 0.00023459 | 0.0 | 0.00 Modify | 0.66263 | 0.66263 | 0.66263 | 0.0 | 0.61 Other | | 0.1015 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397121.0 ave 397121 max 397121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397121 Ave neighs/atom = 99.280250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865165586944, Press = 0.141257262634187 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14933.24 -14933.24 -15086.994 -15086.994 297.44826 297.44826 68931.921 68931.921 -1870.1987 -1870.1987 44000 -14938.455 -14938.455 -15087.803 -15087.803 288.92313 288.92313 68865.567 68865.567 -353.60002 -353.60002 Loop time of 109.262 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.350 hours/ns, 9.152 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 | 108.31 | 108.31 | 108.31 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18677 | 0.18677 | 0.18677 | 0.0 | 0.17 Output | 0.00017562 | 0.00017562 | 0.00017562 | 0.0 | 0.00 Modify | 0.66424 | 0.66424 | 0.66424 | 0.0 | 0.61 Other | | 0.1015 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396644.0 ave 396644 max 396644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396644 Ave neighs/atom = 99.161000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859920253994, Press = -0.25683204253982 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14938.455 -14938.455 -15087.803 -15087.803 288.92313 288.92313 68865.567 68865.567 -353.60002 -353.60002 45000 -14935.067 -14935.067 -15087.259 -15087.259 294.42509 294.42509 68883.847 68883.847 -694.6132 -694.6132 Loop time of 108.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.214 hours/ns, 9.194 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 | 107.82 | 107.82 | 107.82 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18855 | 0.18855 | 0.18855 | 0.0 | 0.17 Output | 0.00018018 | 0.00018018 | 0.00018018 | 0.0 | 0.00 Modify | 0.66193 | 0.66193 | 0.66193 | 0.0 | 0.61 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396800.0 ave 396800 max 396800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396800 Ave neighs/atom = 99.200000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836690580505, Press = -0.0457847897953719 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14935.067 -14935.067 -15087.259 -15087.259 294.42509 294.42509 68883.847 68883.847 -694.6132 -694.6132 46000 -14932.468 -14932.468 -15087.637 -15087.637 300.18329 300.18329 68856.23 68856.23 19.310217 19.310217 Loop time of 109.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.444 hours/ns, 9.124 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 | 108.65 | 108.65 | 108.65 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18947 | 0.18947 | 0.18947 | 0.0 | 0.17 Output | 0.00023082 | 0.00023082 | 0.00023082 | 0.0 | 0.00 Modify | 0.66111 | 0.66111 | 0.66111 | 0.0 | 0.60 Other | | 0.1019 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396845.0 ave 396845 max 396845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396845 Ave neighs/atom = 99.211250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831499699872, Press = -0.680214232417336 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14932.468 -14932.468 -15087.637 -15087.637 300.18329 300.18329 68856.23 68856.23 19.310217 19.310217 47000 -14935.131 -14935.131 -15087.155 -15087.155 294.10181 294.10181 68927.858 68927.858 -1815.2694 -1815.2694 Loop time of 110.593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.720 hours/ns, 9.042 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 | 109.64 | 109.64 | 109.64 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18872 | 0.18872 | 0.18872 | 0.0 | 0.17 Output | 0.00023278 | 0.00023278 | 0.00023278 | 0.0 | 0.00 Modify | 0.66391 | 0.66391 | 0.66391 | 0.0 | 0.60 Other | | 0.1014 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396768.0 ave 396768 max 396768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396768 Ave neighs/atom = 99.192000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.820116982598, Press = -1.37696861535643 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14935.131 -14935.131 -15087.155 -15087.155 294.10181 294.10181 68927.858 68927.858 -1815.2694 -1815.2694 48000 -14934.569 -14934.569 -15088.158 -15088.158 297.12895 297.12895 68814.848 68814.848 973.05848 973.05848 Loop time of 110.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.634 hours/ns, 9.068 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 | 109.33 | 109.33 | 109.33 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18739 | 0.18739 | 0.18739 | 0.0 | 0.17 Output | 0.00017751 | 0.00017751 | 0.00017751 | 0.0 | 0.00 Modify | 0.66622 | 0.66622 | 0.66622 | 0.0 | 0.60 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396625.0 ave 396625 max 396625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396625 Ave neighs/atom = 99.156250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862368455017, Press = 0.0299216454291792 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -14934.569 -14934.569 -15088.158 -15088.158 297.12895 297.12895 68814.848 68814.848 973.05848 973.05848 49000 -14934.705 -14934.705 -15088.012 -15088.012 296.58438 296.58438 68838.905 68838.905 386.02135 386.02135 Loop time of 109.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.504 hours/ns, 9.106 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 | 108.86 | 108.86 | 108.86 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18842 | 0.18842 | 0.18842 | 0.0 | 0.17 Output | 0.0001768 | 0.0001768 | 0.0001768 | 0.0 | 0.00 Modify | 0.66171 | 0.66171 | 0.66171 | 0.0 | 0.60 Other | | 0.1012 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396950.0 ave 396950 max 396950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396950 Ave neighs/atom = 99.237500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884467174489, Press = -0.503073846259325 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -14934.705 -14934.705 -15088.012 -15088.012 296.58438 296.58438 68838.905 68838.905 386.02135 386.02135 50000 -14936.535 -14936.535 -15088.249 -15088.249 293.50082 293.50082 68793.238 68793.238 1513.0807 1513.0807 Loop time of 109.467 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.407 hours/ns, 9.135 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 | 108.52 | 108.52 | 108.52 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18741 | 0.18741 | 0.18741 | 0.0 | 0.17 Output | 0.00017714 | 0.00017714 | 0.00017714 | 0.0 | 0.00 Modify | 0.66163 | 0.66163 | 0.66163 | 0.0 | 0.60 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396949.0 ave 396949 max 396949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396949 Ave neighs/atom = 99.237250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897997996333, Press = -0.651132424403319 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -14936.535 -14936.535 -15088.249 -15088.249 293.50082 293.50082 68793.238 68793.238 1513.0807 1513.0807 51000 -14936.384 -14936.384 -15087.073 -15087.073 291.517 291.517 68902.215 68902.215 -1157.0282 -1157.0282 Loop time of 109.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.370 hours/ns, 9.146 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 | 108.38 | 108.38 | 108.38 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18808 | 0.18808 | 0.18808 | 0.0 | 0.17 Output | 0.00017632 | 0.00017632 | 0.00017632 | 0.0 | 0.00 Modify | 0.66127 | 0.66127 | 0.66127 | 0.0 | 0.60 Other | | 0.1017 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397167.0 ave 397167 max 397167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397167 Ave neighs/atom = 99.291750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923578948942, Press = -0.365372159655174 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -14936.384 -14936.384 -15087.073 -15087.073 291.517 291.517 68902.215 68902.215 -1157.0282 -1157.0282 52000 -14939.252 -14939.252 -15089.541 -15089.541 290.74359 290.74359 68835.747 68835.747 187.95064 187.95064 Loop time of 108.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.124 hours/ns, 9.221 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 | 107.49 | 107.49 | 107.49 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18844 | 0.18844 | 0.18844 | 0.0 | 0.17 Output | 0.00017671 | 0.00017671 | 0.00017671 | 0.0 | 0.00 Modify | 0.66138 | 0.66138 | 0.66138 | 0.0 | 0.61 Other | | 0.1023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396727.0 ave 396727 max 396727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396727 Ave neighs/atom = 99.181750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917986501025, Press = -0.465417272045725 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -14939.252 -14939.252 -15089.541 -15089.541 290.74359 290.74359 68835.747 68835.747 187.95064 187.95064 53000 -14934.326 -14934.326 -15084.967 -15084.967 291.42429 291.42429 68883.995 68883.995 -357.2342 -357.2342 Loop time of 108.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.208 hours/ns, 9.196 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 | 107.8 | 107.8 | 107.8 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18826 | 0.18826 | 0.18826 | 0.0 | 0.17 Output | 0.00047344 | 0.00047344 | 0.00047344 | 0.0 | 0.00 Modify | 0.66193 | 0.66193 | 0.66193 | 0.0 | 0.61 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396945.0 ave 396945 max 396945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396945 Ave neighs/atom = 99.236250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910559044568, Press = 0.449347906090215 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -14934.326 -14934.326 -15084.967 -15084.967 291.42429 291.42429 68883.995 68883.995 -357.2342 -357.2342 54000 -14931.495 -14931.495 -15085.892 -15085.892 298.69059 298.69059 68819.107 68819.107 1245.7634 1245.7634 Loop time of 109.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.554 hours/ns, 9.091 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 | 109.04 | 109.04 | 109.04 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18948 | 0.18948 | 0.18948 | 0.0 | 0.17 Output | 0.00017563 | 0.00017563 | 0.00017563 | 0.0 | 0.00 Modify | 0.66244 | 0.66244 | 0.66244 | 0.0 | 0.60 Other | | 0.1021 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396666.0 ave 396666 max 396666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396666 Ave neighs/atom = 99.166500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929861786215, Press = 0.261789365812234 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -14931.495 -14931.495 -15085.892 -15085.892 298.69059 298.69059 68819.107 68819.107 1245.7634 1245.7634 55000 -14939.224 -14939.224 -15087.355 -15087.355 286.56962 286.56962 68870.243 68870.243 -405.05443 -405.05443 Loop time of 109.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.333 hours/ns, 9.158 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 | 108.24 | 108.24 | 108.24 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18677 | 0.18677 | 0.18677 | 0.0 | 0.17 Output | 0.00017855 | 0.00017855 | 0.00017855 | 0.0 | 0.00 Modify | 0.66491 | 0.66491 | 0.66491 | 0.0 | 0.61 Other | | 0.1009 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396964.0 ave 396964 max 396964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396964 Ave neighs/atom = 99.241000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.951677292165, Press = -0.214117202950035 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -14939.224 -14939.224 -15087.355 -15087.355 286.56962 286.56962 68870.243 68870.243 -405.05443 -405.05443 56000 -14933.143 -14933.143 -15086.282 -15086.282 296.2576 296.2576 68910.025 68910.025 -1179.6865 -1179.6865 Loop time of 108.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.277 hours/ns, 9.175 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 | 108.04 | 108.04 | 108.04 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18717 | 0.18717 | 0.18717 | 0.0 | 0.17 Output | 0.00017794 | 0.00017794 | 0.00017794 | 0.0 | 0.00 Modify | 0.66406 | 0.66406 | 0.66406 | 0.0 | 0.61 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396965.0 ave 396965 max 396965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396965 Ave neighs/atom = 99.241250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.977734981601, Press = -0.67369454163642 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -14933.143 -14933.143 -15086.282 -15086.282 296.2576 296.2576 68910.025 68910.025 -1179.6865 -1179.6865 57000 -14933.058 -14933.058 -15084.115 -15084.115 292.23016 292.23016 68878.529 68878.529 -46.141173 -46.141173 Loop time of 109.083 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.301 hours/ns, 9.167 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 | 108.13 | 108.13 | 108.13 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18732 | 0.18732 | 0.18732 | 0.0 | 0.17 Output | 0.00017514 | 0.00017514 | 0.00017514 | 0.0 | 0.00 Modify | 0.66391 | 0.66391 | 0.66391 | 0.0 | 0.61 Other | | 0.1013 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396750.0 ave 396750 max 396750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396750 Ave neighs/atom = 99.187500 Neighbor list builds = 0 Dangerous builds = 0 68855.1679058014 LAMMPS calculation completed