LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63366 3.63366 3.63366 Created orthogonal box = (0 0 0) to (36.3366 36.3366 36.3366) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000366211 secs Initial system volume: 47977.0574731016 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16275.33 -16275.33 -16406.186 -16406.186 253.15 253.15 47977.057 47977.057 2913.2502 2913.2502 1000 -16138.377 -16138.377 -16275.663 -16275.663 265.58797 265.58797 48735.671 48735.671 108.55436 108.55436 Loop time of 1978.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.044 ns/day, 549.476 hours/ns, 0.506 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1977.3 | 1977.3 | 1977.3 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19806 | 0.19806 | 0.19806 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.42963 | 0.42963 | 0.42963 | 0.0 | 0.02 Other | | 0.1383 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16138.377 -16138.377 -16275.663 -16275.663 265.58797 265.58797 48735.671 48735.671 108.55436 108.55436 2000 -16150.194 -16150.194 -16276.885 -16276.885 245.09211 245.09211 48745.081 48745.081 -640.13566 -640.13566 Loop time of 1972.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.044 ns/day, 547.965 hours/ns, 0.507 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1971.8 | 1971.8 | 1971.8 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20763 | 0.20763 | 0.20763 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61365 | 0.61365 | 0.61365 | 0.0 | 0.03 Other | | 0.04815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238654 ave 238654 max 238654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238654 Ave neighs/atom = 59.6635 Neighbor list builds = 0 Dangerousuilds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16069.603 -16069.603 -16236.015 -16236.015 321.9353 321.9353 48933.794 48933.794 486.89397 486.89397 3000 -16058.414 -16058.414 -16232.445 -16232.445 336.67532 336.67532 48994.172 48994.172 -506.86247 -506.86247 Loop time of 2032.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.043 ns/day, 564.462 hours/ns, 0.492 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2031.1 | 2031.1 | 2031.1 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.01 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.77876 | 0.77876 | 0.77876 | 0.0 | 0.04 Other | | 0.01828 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240082 ave 240082 max 240082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240082 Ave neighs/atom = 60.0205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16058.414 -16058.414 -16232.445 -16232.445 336.67532 336.67532 48994.172 48994.172 -506.86247 -506.86247 4000 -16064.359 -16064.359 -16236.407 -16236.407 332.83891 332.83891 48972.47 48972.47 -432.38543 -432.38543 Loop time of 1920.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 533.479 hours/ns, 0.521 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1920 | 1920 | 1920 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08687 | 0.08687 | 0.08687 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39253 | 0.39253 | 0.39253 | 0.0 | 0.02 Other | | 0.06827 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5811 ave 5811 max 5811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239586 ave 239586 max 239586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239586 Ave neighs/atom = 59.8965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16064.359 -16064.359 -16236.407 -16236.407 332.83891 332.83891 48972.47 48972.47 -432.38543 -432.38543 5000 -16063.276 -16063.276 -16233.843 -16233.843 329.97263 329.97263 48984.158 48984.158 -474.90019 -474.90019 Loop time of 1997.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.043 ns/day, 554.935 hours/ns, 0.501 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1997 | 1997 | 1997 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17705 | 0.17705 | 0.17705 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44954 | 0.44954 | 0.44954 | 0.0 | 0.02 Other | | 0.1083 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239064 ave 239064 max 239064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239064 Ave neighs/atom = 59.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.385827117023, Press = 184.968387517945 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16063.276 -16063.276 -16233.843 -16233.843 329.97263 329.97263 48984.158 48984.158 -474.90019 -474.90019 6000 -16061.643 -16061.643 -16236.903 -16236.903 339.05145 339.05145 48990.237 48990.237 -923.30205 -923.30205 Loop time of 1855.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.047 ns/day, 515.409 hours/ns, 0.539 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1854.8 | 1854.8 | 1854.8 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.177 | 0.177 | 0.177 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3955 | 0.3955 | 0.3955 | 0.0 | 0.02 Other | | 0.09839 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239200 ave 239200 max 239200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239200 Ave neighs/atom = 59.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.48718349761, Press = 30.5917857552388 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16061.643 -16061.643 -16236.903 -16236.903 339.05145 339.05145 48990.237 48990.237 -923.30205 -923.30205 7000 -16064.315 -16064.315 -16233.007 -16233.007 326.34509 326.34509 49007.364 49007.364 -1045.3501 -1045.3501 Loop time of 1100.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.079 ns/day, 305.635 hours/ns, 0.909 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1099.8 | 1099.8 | 1099.8 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036168 | 0.036168 | 0.036168 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.40348 | 0.40348 | 0.40348 | 0.0 | 0.04 Other | | 0.05803 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239002 ave 239002 max 239002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239002 Ave neighs/atom = 59.7505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.085676145807, Press = 2.95536989345201 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16064.315 -16064.315 -16233.007 -16233.007 326.34509 326.34509 49007.364 49007.364 -1045.3501 -1045.3501 8000 -16062.431 -16062.431 -16233.825 -16233.825 331.57228 331.57228 49035.034 49035.034 -1777.9075 -1777.9075 Loop time of 1105.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 306.982 hours/ns, 0.905 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1104.6 | 1104.6 | 1104.6 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056522 | 0.056522 | 0.056522 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43353 | 0.43353 | 0.43353 | 0.0 | 0.04 Other | | 0.04817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5809 ave 5809 max 5809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239354 ave 239354 max 239354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239354 Ave neighs/atom = 59.8385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890974747122, Press = -13.2195234596314 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16062.431 -16062.431 -16233.825 -16233.825 331.57228 331.57228 49035.034 49035.034 -1777.9075 -1777.9075 9000 -16065.22 -16065.22 -16235.955 -16235.955 330.29835 330.29835 48954.412 48954.412 37.840226 37.840226 Loop time of 1099.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.079 ns/day, 305.405 hours/ns, 0.910 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1099.1 | 1099.1 | 1099.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056524 | 0.056524 | 0.056524 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30703 | 0.30703 | 0.30703 | 0.0 | 0.03 Other | | 0.03808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239054 ave 239054 max 239054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239054 Ave neighs/atom = 59.7635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930831280222, Press = -12.3466585200751 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16065.22 -16065.22 -16235.955 -16235.955 330.29835 330.29835 48954.412 48954.412 37.840226 37.840226 10000 -16063.329 -16063.329 -16233.129 -16233.129 328.48904 328.48904 48924.339 48924.339 1206.9588 1206.9588 Loop time of 1103.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 306.623 hours/ns, 0.906 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1103.4 | 1103.4 | 1103.4 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056406 | 0.056406 | 0.056406 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.30249 | 0.30249 | 0.30249 | 0.0 | 0.03 Other | | 0.03799 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240022 ave 240022 max 240022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240022 Ave neighs/atom = 60.0055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777446722561, Press = 0.662756350990974 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16063.329 -16063.329 -16233.129 -16233.129 328.48904 328.48904 48924.339 48924.339 1206.9588 1206.9588 11000 -16060.188 -16060.188 -16236.055 -16236.055 340.227 340.227 48951.849 48951.849 318.4456 318.4456 Loop time of 1108.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 307.829 hours/ns, 0.902 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1107.7 | 1107.7 | 1107.7 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036079 | 0.036079 | 0.036079 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39741 | 0.39741 | 0.39741 | 0.0 | 0.04 Other | | 0.01807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5804 ave 5804 max 5804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240134 ave 240134 max 240134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240134 Ave neighs/atom = 60.0335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775383918937, Press = 2.84740897502999 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16060.188 -16060.188 -16236.055 -16236.055 340.227 340.227 48951.849 48951.849 318.4456 318.4456 12000 -16061.782 -16061.782 -16232.576 -16232.576 330.41374 330.41374 48964.67 48964.67 250.37499 250.37499 Loop time of 1092.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.079 ns/day, 303.356 hours/ns, 0.916 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1091.7 | 1091.7 | 1091.7 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076704 | 0.076704 | 0.076704 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31404 | 0.31404 | 0.31404 | 0.0 | 0.03 Other | | 0.03837 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239346 ave 239346 max 239346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239346 Ave neighs/atom = 59.8365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765503451249, Press = 4.8767529702461 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16061.782 -16061.782 -16232.576 -16232.576 330.41374 330.41374 48964.67 48964.67 250.37499 250.37499 13000 -16059.575 -16059.575 -16233.369 -16233.369 336.21555 336.21555 49025.043 49025.043 -1515.7946 -1515.7946 Loop time of 1057.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 293.764 hours/ns, 0.946 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1057.2 | 1057.2 | 1057.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036631 | 0.036631 | 0.036631 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27338 | 0.27338 | 0.27338 | 0.0 | 0.03 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5813 ave 5813 max 5813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239786 ave 239786 max 239786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239786 Ave neighs/atom = 59.9465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.728200131903, Press = -1.43229826889977 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16059.575 -16059.575 -16233.369 -16233.369 336.21555 336.21555 49025.043 49025.043 -1515.7946 -1515.7946 14000 -16060.378 -16060.378 -16232.863 -16232.863 333.68329 333.68329 48997.291 48997.291 -672.62931 -672.62931 Loop time of 1054.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 292.919 hours/ns, 0.948 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1054.1 | 1054.1 | 1054.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056487 | 0.056487 | 0.056487 | 0.0 | 0.01 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27466 | 0.27466 | 0.27466 | 0.0 | 0.03 Other | | 0.03816 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239196 ave 239196 max 239196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239196 Ave neighs/atom = 59.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.699333053416, Press = -6.63924517013625 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16060.378 -16060.378 -16232.863 -16232.863 333.68329 333.68329 48997.291 48997.291 -672.62931 -672.62931 15000 -16064.131 -16064.131 -16233.909 -16233.909 328.44577 328.44577 48927.738 48927.738 1080.7785 1080.7785 Loop time of 1050.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 291.732 hours/ns, 0.952 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1049.9 | 1049.9 | 1049.9 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036932 | 0.036932 | 0.036932 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23332 | 0.23332 | 0.23332 | 0.0 | 0.02 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239538 ave 239538 max 239538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239538 Ave neighs/atom = 59.8845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930816165203, Press = -0.674741573389961 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16064.131 -16064.131 -16233.909 -16233.909 328.44577 328.44577 48927.738 48927.738 1080.7785 1080.7785 16000 -16061.38 -16061.38 -16234.811 -16234.811 335.51448 335.51448 48934.318 48934.318 741.14648 741.14648 Loop time of 1000.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.086 ns/day, 278.027 hours/ns, 0.999 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1000.5 | 1000.5 | 1000.5 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07667 | 0.07667 | 0.07667 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33424 | 0.33424 | 0.33424 | 0.0 | 0.03 Other | | 0.01856 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5819 ave 5819 max 5819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239880 ave 239880 max 239880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239880 Ave neighs/atom = 59.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.087642008743, Press = 0.616300689002934 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16061.38 -16061.38 -16234.811 -16234.811 335.51448 335.51448 48934.318 48934.318 741.14648 741.14648 17000 -16062.173 -16062.173 -16233.801 -16233.801 332.02568 332.02568 48952.873 48952.873 436.16468 436.16468 Loop time of 999.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.086 ns/day, 277.646 hours/ns, 1.000 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 999.22 | 999.22 | 999.22 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036237 | 0.036237 | 0.036237 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25302 | 0.25302 | 0.25302 | 0.0 | 0.03 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240082 ave 240082 max 240082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240082 Ave neighs/atom = 60.0205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.103845065733, Press = 1.99169305257597 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16062.173 -16062.173 -16233.801 -16233.801 332.02568 332.02568 48952.873 48952.873 436.16468 436.16468 18000 -16066.899 -16066.899 -16238.654 -16238.654 332.27164 332.27164 48952.522 48952.522 -145.61966 -145.61966 Loop time of 958.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.090 ns/day, 266.214 hours/ns, 1.043 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 957.96 | 957.96 | 957.96 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056465 | 0.056465 | 0.056465 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31363 | 0.31363 | 0.31363 | 0.0 | 0.03 Other | | 0.03817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5811 ave 5811 max 5811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239838 ave 239838 max 239838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239838 Ave neighs/atom = 59.9595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.161694353339, Press = 1.47901253223271 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16066.899 -16066.899 -16238.654 -16238.654 332.27164 332.27164 48952.522 48952.522 -145.61966 -145.61966 19000 -16061.486 -16061.486 -16233.215 -16233.215 332.22273 332.22273 49006.389 49006.389 -907.59993 -907.59993 Loop time of 947.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 263.057 hours/ns, 1.056 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 946.7 | 946.7 | 946.7 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056178 | 0.056178 | 0.056178 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22477 | 0.22477 | 0.22477 | 0.0 | 0.02 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239664 ave 239664 max 239664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239664 Ave neighs/atom = 59.916 Neighbor list builds = 0 Dangerous builds = 0 ag: Temp = 292.796785573936, Press = 2.45205304893444 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16095.595 -16095.595 -16249.96 -16249.96 298.63013 298.63013 48814.271 48814.271 1734.4651 1734.4651 20000 -16107.305 -16107.305 -16255.798 -16255.798 287.26943 287.26943 48852.627 48852.627 -337.55444 -337.55444 Loop time of 897.556 on 1 procs for 1000 steps with 4000 atoms Performance: 0.096 ns/day, 249.321 hours/ns, 1.114 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 897.22 | 897.22 | 897.22 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096203 | 0.096203 | 0.096203 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19349 | 0.19349 | 0.19349 | 0.0 | 0.02 Other | | 0.04813 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239988 ave 239988 max 239988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239988 Ave neighs/atom = 59.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943668414954, Press = 1.0839442706073 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16107.305 -16107.305 -16255.798 -16255.798 287.26943 287.26943 48852.627 48852.627 -337.55444 -337.55444 21000 -16102.815 -16102.815 -16254.588 -16254.588 293.61502 293.61502 48824.413 48824.413 742.3687 742.3687 Loop time of 894.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.097 ns/day, 248.595 hours/ns, 1.117 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 894.56 | 894.56 | 894.56 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076249 | 0.076249 | 0.076249 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26905 | 0.26905 | 0.26905 | 0.0 | 0.03 Other | | 0.03809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5825 ave 5825 max 5825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239328 ave 239328 max 239328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239328 Ave neighs/atom = 59.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.0393861055, Press = 3.36900377419446 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16102.815 -16102.815 -16254.588 -16254.588 293.61502 293.61502 48824.413 48824.413 742.3687 742.3687 22000 -16104.018 -16104.018 -16253.994 -16253.994 290.13824 290.13824 48924.126 48924.126 -1983.657 -1983.657 Loop time of 842.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 234.050 hours/ns, 1.187 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 842.27 | 842.27 | 842.27 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055952 | 0.055952 | 0.055952 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23535 | 0.23535 | 0.23535 | 0.0 | 0.03 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239528 ave 239528 max 239528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239528 Ave neighs/atom = 59.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.096677337968, Press = -1.64138010627536 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16104.018 -16104.018 -16253.994 -16253.994 290.13824 290.13824 48924.126 48924.126 -1983.657 -1983.657 23000 -16112.469 -16112.469 -16258.626 -16258.626 282.75204 282.75204 48767.894 48767.894 1650.6157 1650.6157 Loop time of 796.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.108 ns/day, 221.290 hours/ns, 1.255 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 796.35 | 796.35 | 796.35 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080483 | 0.080483 | 0.080483 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19334 | 0.19334 | 0.19334 | 0.0 | 0.02 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238654 ave 238654 max 238654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238654 Ave neighs/atom = 59.6635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.050787030844, Press = 2.35402568431923 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16112.469 -16112.469 -16258.626 -16258.626 282.75204 282.75204 48767.894 48767.894 1650.6157 1650.6157 24000 -16105.539 -16105.539 -16256.352 -16256.352 291.75741 291.75741 48866.712 48866.712 -746.83159 -746.83159 Loop time of 793.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 220.473 hours/ns, 1.260 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 793.41 | 793.41 | 793.41 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036108 | 0.036108 | 0.036108 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21415 | 0.21415 | 0.21415 | 0.0 | 0.03 Other | | 0.038 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5826 ave 5826 max 5826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239952 ave 239952 max 239952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239952 Ave neighs/atom = 59.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942051573765, Press = 0.57616529322432 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16105.539 -16105.539 -16256.352 -16256.352 291.75741 291.75741 48866.712 48866.712 -746.83159 -746.83159 25000 -16100.242 -16100.242 -16253.378 -16253.378 296.25227 296.25227 48841.258 48841.258 405.44087 405.44087 Loop time of 792.288 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 220.080 hours/ns, 1.262 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 792 | 792 | 792 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076524 | 0.076524 | 0.076524 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19403 | 0.19403 | 0.19403 | 0.0 | 0.02 Other | | 0.01821 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5833 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238942 ave 238942 max 238942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238942 Ave neighs/atom = 59.7355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.027265986174, Press = 0.701570818406263 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16100.242 -16100.242 -16253.378 -16253.378 296.25227 296.25227 48841.258 48841.258 405.44087 405.44087 26000 -16103.236 -16103.236 -16254.086 -16254.086 291.82994 291.82994 48864.354 48864.354 -292.87108 -292.87108 Loop time of 780.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 216.678 hours/ns, 1.282 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 779.71 | 779.71 | 779.71 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056555 | 0.056555 | 0.056555 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25395 | 0.25395 | 0.25395 | 0.0 | 0.03 Other | | 0.01832 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239774 ave 239774 max 239774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239774 Ave neighs/atom = 59.9435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.025172984889, Press = 2.59779549294436 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16103.236 -16103.236 -16254.086 -16254.086 291.82994 291.82994 48864.354 48864.354 -292.87108 -292.87108 27000 -16106.611 -16106.611 -16255.282 -16255.282 287.61517 287.61517 48865.778 48865.778 -541.79751 -541.79751 Loop time of 735.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 204.178 hours/ns, 1.360 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 734.79 | 734.79 | 734.79 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056216 | 0.056216 | 0.056216 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17372 | 0.17372 | 0.17372 | 0.0 | 0.02 Other | | 0.01793 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5827 ave 5827 max 5827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239264 ave 239264 max 239264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239264 Ave neighs/atom = 59.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.093961886259, Press = -2.07930610119228 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16106.611 -16106.611 -16255.282 -16255.282 287.61517 287.61517 48865.778 48865.778 -541.79751 -541.79751 28000 -16104.26 -16104.26 -16254.361 -16254.361 290.37898 290.37898 48804.059 48804.059 1312.2032 1312.2032 Loop time of 742.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.344 hours/ns, 1.346 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 742.57 | 742.57 | 742.57 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056677 | 0.056677 | 0.056677 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1942 | 0.1942 | 0.1942 | 0.0 | 0.03 Other | | 0.01807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239308 ave 239308 max 239308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239308 Ave neighs/atom = 59.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.164822105845, Press = 3.68972334011337 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16104.26 -16104.26 -16254.361 -16254.361 290.37898 290.37898 48804.059 48804.059 1312.2032 1312.2032 29000 -16102.95 -16102.95 -16255.37 -16255.37 294.86668 294.86668 48864.967 48864.967 -437.91824 -437.91824 Loop time of 731.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.213 hours/ns, 1.367 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.26 | 731.26 | 731.26 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036398 | 0.036398 | 0.036398 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21368 | 0.21368 | 0.21368 | 0.0 | 0.03 Other | | 0.0581 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5820 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239968 ave 239968 max 239968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239968 Ave neighs/atom = 59.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.190136554983, Press = 0.576565760364099 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16102.95 -16102.95 -16255.37 -16255.37 294.86668 294.86668 48864.967 48864.967 -437.91824 -437.91824 30000 -16105.51 -16105.51 -16257.961 -16257.961 294.92599 294.92599 48820.861 48820.861 500.01192 500.01192 Loop time of 710.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 197.459 hours/ns, 1.407 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 710.5 | 710.5 | 710.5 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076245 | 0.076245 | 0.076245 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25909 | 0.25909 | 0.25909 | 0.0 | 0.04 Other | | 0.01804 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239076 ave 239076 max 239076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239076 Ave neighs/atom = 59.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.201874688019, Press = 1.59014834923888 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16105.51 -16105.51 -16257.961 -16257.961 294.92599 294.92599 48820.861 48820.861 500.01192 500.01192 31000 -16104.244 -16104.244 -16255.758 -16255.758 293.11545 293.11545 48914.355 48914.355 -1875.6422 -1875.6422 Loop time of 690.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.824 hours/ns, 1.448 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 690.31 | 690.31 | 690.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036604 | 0.036604 | 0.036604 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1838 | 0.1838 | 0.1838 | 0.0 | 0.03 Other | | 0.03792 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239524 ave 239524 max 239524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239524 Ave neighs/atom = 59.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.208363223362, Press = -0.806030591345992 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation ion (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16081.616 -16081.616 -16242.462 -16242.462 311.16735 311.16735 48890.489 48890.489 754.90097 754.90097 32000 -16086.555 -16086.555 -16247.905 -16247.905 312.14248 312.14248 48938.199 48938.199 -1409.0375 -1409.0375 Loop time of 687.307 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.919 hours/ns, 1.455 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 687.1 | 687.1 | 687.1 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036871 | 0.036871 | 0.036871 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.02 Other | | 0.01808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239760 ave 239760 max 239760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239760 Ave neighs/atom = 59.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887924149679, Press = 1.51114483578409 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16086.555 -16086.555 -16247.905 -16247.905 312.14248 312.14248 48938.199 48938.199 -1409.0375 -1409.0375 33000 -16084.541 -16084.541 -16244.999 -16244.999 310.41832 310.41832 48865.95 48865.95 1129.3046 1129.3046 Loop time of 684.486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.135 hours/ns, 1.461 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 684.25 | 684.25 | 684.25 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037123 | 0.037123 | 0.037123 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.03 Other | | 0.01964 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5827 ave 5827 max 5827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239044 ave 239044 max 239044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239044 Ave neighs/atom = 59.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895468971886, Press = -2.0029699225115 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16084.541 -16084.541 -16244.999 -16244.999 310.41832 310.41832 48865.95 48865.95 1129.3046 1129.3046 34000 -16088.422 -16088.422 -16249.963 -16249.963 312.51303 312.51303 48811.458 48811.458 2024.7589 2024.7589 Loop time of 627.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.432 hours/ns, 1.592 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 627.63 | 627.63 | 627.63 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075965 | 0.075965 | 0.075965 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23271 | 0.23271 | 0.23271 | 0.0 | 0.04 Other | | 0.01793 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239352 ave 239352 max 239352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239352 Ave neighs/atom = 59.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92022096524, Press = 1.93629345276184 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16088.422 -16088.422 -16249.963 -16249.963 312.51303 312.51303 48811.458 48811.458 2024.7589 2024.7589 35000 -16079.787 -16079.787 -16243.219 -16243.219 316.17138 316.17138 48963.877 48963.877 -1387.0598 -1387.0598 Loop time of 593.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.890 hours/ns, 1.685 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.4 | 593.4 | 593.4 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036598 | 0.036598 | 0.036598 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.03 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240104 ave 240104 max 240104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240104 Ave neighs/atom = 60.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904604127529, Press = 1.60172030774773 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16079.787 -16079.787 -16243.219 -16243.219 316.17138 316.17138 48963.877 48963.877 -1387.0598 -1387.0598 36000 -16084.069 -16084.069 -16245.317 -16245.317 311.94545 311.94545 48912.693 48912.693 -229.84827 -229.84827 Loop time of 565.064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.962 hours/ns, 1.770 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 564.84 | 564.84 | 564.84 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17363 | 0.17363 | 0.17363 | 0.0 | 0.03 Other | | 0.01794 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238836 ave 238836 max 238836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238836 Ave neighs/atom = 59.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915917615779, Press = -0.795138164332945 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16084.069 -16084.069 -16245.317 -16245.317 311.94545 311.94545 48912.693 48912.693 -229.84827 -229.84827 37000 -16082.785 -16082.785 -16247.844 -16247.844 319.3183 319.3183 48846.796 48846.796 1408.856 1408.856 Loop time of 576.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.258 hours/ns, 1.733 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 576.72 | 576.72 | 576.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036451 | 0.036451 | 0.036451 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239424 ave 239424 max 239424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239424 Ave neighs/atom = 59.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936813370901, Press = 0.0572111782175683 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16082.785 -16082.785 -16247.844 -16247.844 319.3183 319.3183 48846.796 48846.796 1408.856 1408.856 38000 -16083.036 -16083.036 -16242.643 -16242.643 308.77062 308.77062 48907.638 48907.638 346.36721 346.36721 Loop time of 578.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.803 hours/ns, 1.727 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 578.64 | 578.64 | 578.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056916 | 0.056916 | 0.056916 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17398 | 0.17398 | 0.17398 | 0.0 | 0.03 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239408 ave 239408 max 239408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239408 Ave neighs/atom = 59.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.985405265881, Press = 1.47147372691253 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16083.036 -16083.036 -16242.643 -16242.643 308.77062 308.77062 48907.638 48907.638 346.36721 346.36721 39000 -16086.976 -16086.976 -16245.477 -16245.477 306.6301 306.6301 48904.715 48904.715 39.252105 39.252105 Loop time of 511.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.206 hours/ns, 1.953 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.73 | 511.73 | 511.73 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035882 | 0.035882 | 0.035882 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15214 | 0.15214 | 0.15214 | 0.0 | 0.03 Other | | 0.01777 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239520 ave 239520 max 239520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239520 Ave neighs/atom = 59.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.006916961385, Press = 0.524363438607076 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16086.976 -16086.976 -16245.477 -16245.477 306.6301 306.6301 48904.715 48904.715 39.252105 39.252105 40000 -16083.919 -16083.919 -16247.402 -16247.402 316.26862 316.26862 48913.57 48913.57 -457.36372 -457.36372 Loop time of 486.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 135.109 hours/ns, 2.056 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 | 486.19 | 486.19 | 486.19 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035489 | 0.035489 | 0.035489 | 0.0 | 0.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.03 Other | | 0.01756 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239188 ave 239188 max 239188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239188 Ave neighs/atom = 59.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.021105213152, Press = 0.686742774516798 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16083.919 -16083.919 -16247.402 -16247.402 316.26862 316.26862 48913.57 48913.57 -457.36372 -457.36372 41000 -16083.966 -16083.966 -16245.005 -16245.005 311.5397 311.5397 48930.689 48930.689 -684.96589 -684.96589 Loop time of 491.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.562 hours/ns, 2.034 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 | 491.42 | 491.42 | 491.42 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035891 | 0.035891 | 0.035891 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.03 Other | | 0.01762 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239160 ave 239160 max 239160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239160 Ave neighs/atom = 59.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981034857414, Press = -0.426156526145613 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16083.966 -16083.966 -16245.005 -16245.005 311.5397 311.5397 48930.689 48930.689 -684.96589 -684.96589 42000 -16087.453 -16087.453 -16247.519 -16247.519 309.65911 309.65911 48858.786 48858.786 983.55644 983.55644 Loop time of 487.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.518 hours/ns, 2.050 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 | 487.66 | 487.66 | 487.66 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035198 | 0.035198 | 0.035198 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.03 Other | | 0.01753 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239398 ave 239398 max 239398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239398 Ave neighs/atom = 59.8495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.987459545257, Press = 0.862062944857724 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16087.453 -16087.453 -16247.519 -16247.519 309.65911 309.65911 48858.786 48858.786 983.55644 983.55644 43000 -16082.629 -16082.629 -16244.411 -16244.411 312.97754 312.97754 48905.794 48905.794 72.287109 72.287109 Loop time of 483.303 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.251 hours/ns, 2.069 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 | 483.1 | 483.1 | 483.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03525 | 0.03525 | 0.03525 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.03 Other | | 0.01734 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239650 ave 239650 max 239650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239650 Ave neighs/atom = 59.9125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.974985308163, Press = 2.44786793624195 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16082.629 -16082.629 -16244.411 -16244.411 312.97754 312.97754 48905.794 48905.794 72.287109 72.287109 44000 -16082.144 -16082.144 -16244.067 -16244.067 313.25048 313.25048 48990.257 48990.257 -2194.7141 -2194.7141 Loop time of 493.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 137.003 hours/ns, 2.028 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 | 493.01 | 493.01 | 493.01 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03573 | 0.03573 | 0.03573 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.03 Other | | 0.0176 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239664 ave 239664 max 239664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239664 Ave neighs/atom = 59.916 Neighbor list builds = 0 Dangerous builds = 0 48904.3035050456 LAMMPS calculation completed