LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 43614.2081218568 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43614.208 43614.208 3964.2185 3964.2185 1000 -17467.709 -17467.709 -17629.921 -17629.921 313.80951 313.80951 43961.047 43961.047 1436.9736 1436.9736 Loop time of 50.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.107 hours/ns, 19.691 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.513 | 50.513 | 50.513 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059567 | 0.059567 | 0.059567 | 0.0 | 0.12 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18197 | 0.18197 | 0.18197 | 0.0 | 0.36 Other | | 0.02925 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17467.709 -17467.709 -17629.921 -17629.921 313.80951 313.80951 43961.047 43961.047 1436.9736 1436.9736 2000 -17470.471 -17470.471 -17630.489 -17630.489 309.56513 309.56513 44004.885 44004.885 -623.22569 -623.22569 Loop time of 53.0905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.747 hours/ns, 18.836 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.859 | 52.859 | 52.859 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048755 | 0.048755 | 0.048755 | 0.0 | 0.09 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.16374 | 0.16374 | 0.16374 | 0.0 | 0.31 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314906.0 ave 314906 max 314906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314906 Ave neighs/atom = 78.726500 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17450.519 -17450.519 -17624.209 -17624.209 336.01454 336.01454 44009.053 44009.053 -188.14654 -188.14654 3000 -17460.399 -17460.399 -17630.163 -17630.163 328.42007 328.42007 43993.339 43993.339 350.39276 350.39276 Loop time of 53.5468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.874 hours/ns, 18.675 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.31 | 53.31 | 53.31 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040422 | 0.040422 | 0.040422 | 0.0 | 0.08 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.17699 | 0.17699 | 0.17699 | 0.0 | 0.33 Other | | 0.01975 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314934.0 ave 314934 max 314934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314934 Ave neighs/atom = 78.733500 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17460.399 -17460.399 -17630.163 -17630.163 328.42007 328.42007 43993.339 43993.339 350.39276 350.39276 4000 -17452.458 -17452.458 -17624.328 -17624.328 332.4944 332.4944 44022.589 44022.589 -554.07669 -554.07669 Loop time of 51.704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.362 hours/ns, 19.341 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.443 | 51.443 | 51.443 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060112 | 0.060112 | 0.060112 | 0.0 | 0.12 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.18195 | 0.18195 | 0.18195 | 0.0 | 0.35 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314914.0 ave 314914 max 314914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314914 Ave neighs/atom = 78.728500 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17452.458 -17452.458 -17624.328 -17624.328 332.4944 332.4944 44022.589 44022.589 -554.07669 -554.07669 5000 -17452.106 -17452.106 -17627.367 -17627.367 339.05361 339.05361 43994.28 43994.28 537.20451 537.20451 Loop time of 54.4873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.135 hours/ns, 18.353 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.188 | 54.188 | 54.188 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059669 | 0.059669 | 0.059669 | 0.0 | 0.11 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.19998 | 0.19998 | 0.19998 | 0.0 | 0.37 Other | | 0.03975 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314944.0 ave 314944 max 314944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314944 Ave neighs/atom = 78.736000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.248612433333, Press = 440.701901353722 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17452.106 -17452.106 -17627.367 -17627.367 339.05361 339.05361 43994.28 43994.28 537.20451 537.20451 6000 -17458.012 -17458.012 -17630.123 -17630.123 332.95955 332.95955 44003.222 44003.222 -71.857638 -71.857638 Loop time of 52.9395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.705 hours/ns, 18.889 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.686 | 52.686 | 52.686 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042712 | 0.042712 | 0.042712 | 0.0 | 0.08 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.19098 | 0.19098 | 0.19098 | 0.0 | 0.36 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314970.0 ave 314970 max 314970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314970 Ave neighs/atom = 78.742500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364276046522, Press = -28.0718459421705 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17458.012 -17458.012 -17630.123 -17630.123 332.95955 332.95955 44003.222 44003.222 -71.857638 -71.857638 7000 -17453.221 -17453.221 -17625.918 -17625.918 334.09384 334.09384 44046.927 44046.927 -1661.179 -1661.179 Loop time of 53.311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.809 hours/ns, 18.758 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.056 | 53.056 | 53.056 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040423 | 0.040423 | 0.040423 | 0.0 | 0.08 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.1952 | 0.1952 | 0.1952 | 0.0 | 0.37 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314874.0 ave 314874 max 314874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314874 Ave neighs/atom = 78.718500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489523002861, Press = 30.5771100555184 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17453.221 -17453.221 -17625.918 -17625.918 334.09384 334.09384 44046.927 44046.927 -1661.179 -1661.179 8000 -17454.175 -17454.175 -17624.516 -17624.516 329.53777 329.53777 43929.781 43929.781 3012.4717 3012.4717 Loop time of 53.8041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.946 hours/ns, 18.586 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.514 | 53.514 | 53.514 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040593 | 0.040593 | 0.040593 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.21021 | 0.21021 | 0.21021 | 0.0 | 0.39 Other | | 0.03939 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314902.0 ave 314902 max 314902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314902 Ave neighs/atom = 78.725500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117919504333, Press = 8.41768302104297 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17454.175 -17454.175 -17624.516 -17624.516 329.53777 329.53777 43929.781 43929.781 3012.4717 3012.4717 9000 -17459.47 -17459.47 -17629.664 -17629.664 329.25194 329.25194 44019.035 44019.035 -840.5603 -840.5603 Loop time of 51.955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.432 hours/ns, 19.247 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.664 | 51.664 | 51.664 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040721 | 0.040721 | 0.040721 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.23114 | 0.23114 | 0.23114 | 0.0 | 0.44 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315234.0 ave 315234 max 315234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315234 Ave neighs/atom = 78.808500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76689474082, Press = -4.28758341539874 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17459.47 -17459.47 -17629.664 -17629.664 329.25194 329.25194 44019.035 44019.035 -840.5603 -840.5603 10000 -17455.077 -17455.077 -17627.909 -17627.909 334.35487 334.35487 44010.511 44010.511 -337.53011 -337.53011 Loop time of 50.3858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.996 hours/ns, 19.847 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.108 | 50.108 | 50.108 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039409 | 0.039409 | 0.039409 | 0.0 | 0.08 Output | 5.44e-05 | 5.44e-05 | 5.44e-05 | 0.0 | 0.00 Modify | 0.21878 | 0.21878 | 0.21878 | 0.0 | 0.43 Other | | 0.01948 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314830.0 ave 314830 max 314830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314830 Ave neighs/atom = 78.707500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903843993716, Press = 9.79922948602217 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17455.077 -17455.077 -17627.909 -17627.909 334.35487 334.35487 44010.511 44010.511 -337.53011 -337.53011 11000 -17452.544 -17452.544 -17627.308 -17627.308 338.09332 338.09332 43966.313 43966.313 1657.6075 1657.6075 Loop time of 50.846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.124 hours/ns, 19.667 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.57 | 50.57 | 50.57 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041766 | 0.041766 | 0.041766 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.19432 | 0.19432 | 0.19432 | 0.0 | 0.38 Other | | 0.0395 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314892.0 ave 314892 max 314892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314892 Ave neighs/atom = 78.723000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.992278160514, Press = 2.68473605358571 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17452.544 -17452.544 -17627.308 -17627.308 338.09332 338.09332 43966.313 43966.313 1657.6075 1657.6075 12000 -17449.334 -17449.334 -17627.204 -17627.204 344.10069 344.10069 44041.328 44041.328 -1445.9417 -1445.9417 Loop time of 48.7596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.544 hours/ns, 20.509 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.523 | 48.523 | 48.523 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042495 | 0.042495 | 0.042495 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17113 | 0.17113 | 0.17113 | 0.0 | 0.35 Other | | 0.0225 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315050.0 ave 315050 max 315050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315050 Ave neighs/atom = 78.762500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.983655687651, Press = -4.82315704791835 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17449.334 -17449.334 -17627.204 -17627.204 344.10069 344.10069 44041.328 44041.328 -1445.9417 -1445.9417 13000 -17454.936 -17454.936 -17629.023 -17629.023 336.78235 336.78235 44025.091 44025.091 -1013.338 -1013.338 Loop time of 50.3804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.995 hours/ns, 19.849 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.133 | 50.133 | 50.133 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059619 | 0.059619 | 0.059619 | 0.0 | 0.12 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.16801 | 0.16801 | 0.16801 | 0.0 | 0.33 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314804.0 ave 314804 max 314804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314804 Ave neighs/atom = 78.701000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.348613325596, Press = 9.72942705232449 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17454.936 -17454.936 -17629.023 -17629.023 336.78235 336.78235 44025.091 44025.091 -1013.338 -1013.338 14000 -17445.435 -17445.435 -17626.398 -17626.398 350.08361 350.08361 43944.299 43944.299 2568.4853 2568.4853 Loop time of 47.9543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.321 hours/ns, 20.853 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.723 | 47.723 | 47.723 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042987 | 0.042987 | 0.042987 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16926 | 0.16926 | 0.16926 | 0.0 | 0.35 Other | | 0.01944 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314802.0 ave 314802 max 314802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314802 Ave neighs/atom = 78.700500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439424220045, Press = 2.00009308267767 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17445.435 -17445.435 -17626.398 -17626.398 350.08361 350.08361 43944.299 43944.299 2568.4853 2568.4853 15000 -17457.112 -17457.112 -17632.317 -17632.317 338.94629 338.94629 44040.71 44040.71 -1651.5662 -1651.5662 Loop time of 48.0862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.357 hours/ns, 20.796 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.854 | 47.854 | 47.854 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0407 | 0.0407 | 0.0407 | 0.0 | 0.08 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.17243 | 0.17243 | 0.17243 | 0.0 | 0.36 Other | | 0.01942 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315276.0 ave 315276 max 315276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315276 Ave neighs/atom = 78.819000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.572303495567, Press = -1.82372306407086 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17457.112 -17457.112 -17632.317 -17632.317 338.94629 338.94629 44040.71 44040.71 -1651.5662 -1651.5662 16000 -17458.991 -17458.991 -17627.796 -17627.796 326.56496 326.56496 44001.889 44001.889 -59.636762 -59.636762 Loop time of 48.8402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.567 hours/ns, 20.475 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.597 | 48.597 | 48.597 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039853 | 0.039853 | 0.039853 | 0.0 | 0.08 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.18336 | 0.18336 | 0.18336 | 0.0 | 0.38 Other | | 0.01944 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314754.0 ave 314754 max 314754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314754 Ave neighs/atom = 78.688500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431728440179, Press = 5.49629356336205 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17458.991 -17458.991 -17627.796 -17627.796 326.56496 326.56496 44001.889 44001.889 -59.636762 -59.636762 17000 -17453.057 -17453.057 -17626.147 -17626.147 334.85555 334.85555 43980.704 43980.704 900.01413 900.01413 Loop time of 48.0013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.800 ns/day, 13.334 hours/ns, 20.833 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.721 | 47.721 | 47.721 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080333 | 0.080333 | 0.080333 | 0.0 | 0.17 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18048 | 0.18048 | 0.18048 | 0.0 | 0.38 Other | | 0.01926 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314962.0 ave 314962 max 314962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314962 Ave neighs/atom = 78.740500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.334993752174, Press = -0.702893750290671 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17453.057 -17453.057 -17626.147 -17626.147 334.85555 334.85555 43980.704 43980.704 900.01413 900.01413 18000 -17458.139 -17458.139 -17628.785 -17628.785 330.12595 330.12595 44022.322 44022.322 -867.98701 -867.98701 Loop time of 48.4867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.469 hours/ns, 20.624 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.222 | 48.222 | 48.222 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060442 | 0.060442 | 0.060442 | 0.0 | 0.12 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.18517 | 0.18517 | 0.18517 | 0.0 | 0.38 Other | | 0.01944 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315020.0 ave 315020 max 315020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315020 Ave neighs/atom = 78.755000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.317535453093, Press = 1.37166817616178 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17458.139 -17458.139 -17628.785 -17628.785 330.12595 330.12595 44022.322 44022.322 -867.98701 -867.98701 19000 -17454.184 -17454.184 -17626.645 -17626.645 333.63871 333.63871 43991.934 43991.934 479.42009 479.42009 Loop time of 47.2691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.130 hours/ns, 21.155 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.992 | 46.992 | 46.992 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041253 | 0.041253 | 0.041253 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.21615 | 0.21615 | 0.21615 | 0.0 | 0.46 Other | | 0.01937 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314918.0 ave 314918 max 314918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314918 Ave neighs/atom = 78.729500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356291461712, Press = 3.60892796950555 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17454.184 -17454.184 -17626.645 -17626.645 333.63871 333.63871 43991.934 43991.934 479.42009 479.42009 20000 -17457.768 -17457.768 -17626.48 -17626.48 326.38479 326.38479 43964.501 43964.501 1644.1239 1644.1239 Loop time of 47.9636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.323 hours/ns, 20.849 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.714 | 47.714 | 47.714 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039758 | 0.039758 | 0.039758 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.17095 | 0.17095 | 0.17095 | 0.0 | 0.36 Other | | 0.03921 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314978.0 ave 314978 max 314978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314978 Ave neighs/atom = 78.744500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.305723576885, Press = -1.74244795333323 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17457.768 -17457.768 -17626.48 -17626.48 326.38479 326.38479 43964.501 43964.501 1644.1239 1644.1239 21000 -17456.084 -17456.084 -17626.363 -17626.363 329.41604 329.41604 44074.927 44074.927 -2839.5513 -2839.5513 Loop time of 48.4961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.471 hours/ns, 20.620 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.259 | 48.259 | 48.259 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039592 | 0.039592 | 0.039592 | 0.0 | 0.08 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.17809 | 0.17809 | 0.17809 | 0.0 | 0.37 Other | | 0.01926 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315124.0 ave 315124 max 315124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315124 Ave neighs/atom = 78.781000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.300107070784, Press = 0.22211937555997 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17456.084 -17456.084 -17626.363 -17626.363 329.41604 329.41604 44074.927 44074.927 -2839.5513 -2839.5513 22000 -17451.429 -17451.429 -17623.649 -17623.649 333.17061 333.17061 43965.222 43965.222 1667.5399 1667.5399 Loop time of 47.8487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.291 hours/ns, 20.899 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.61 | 47.61 | 47.61 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040681 | 0.040681 | 0.040681 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17782 | 0.17782 | 0.17782 | 0.0 | 0.37 Other | | 0.01985 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314842.0 ave 314842 max 314842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314842 Ave neighs/atom = 78.710500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221542785225, Press = 4.66852645487001 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17451.429 -17451.429 -17623.649 -17623.649 333.17061 333.17061 43965.222 43965.222 1667.5399 1667.5399 23000 -17451.924 -17451.924 -17627.661 -17627.661 339.97587 339.97587 44002.275 44002.275 44.909194 44.909194 Loop time of 48.9471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.596 hours/ns, 20.430 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 | 48.699 | 48.699 | 48.699 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06008 | 0.06008 | 0.06008 | 0.0 | 0.12 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.1684 | 0.1684 | 0.1684 | 0.0 | 0.34 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315178.0 ave 315178 max 315178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315178 Ave neighs/atom = 78.794500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218137340293, Press = -0.713698866086536 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17451.924 -17451.924 -17627.661 -17627.661 339.97587 339.97587 44002.275 44002.275 44.909194 44.909194 24000 -17455.594 -17455.594 -17629.486 -17629.486 336.40578 336.40578 44017.254 44017.254 -685.42515 -685.42515 Loop time of 47.5459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.207 hours/ns, 21.032 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.317 | 47.317 | 47.317 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040357 | 0.040357 | 0.040357 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16963 | 0.16963 | 0.16963 | 0.0 | 0.36 Other | | 0.0191 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315014.0 ave 315014 max 315014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315014 Ave neighs/atom = 78.753500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.250690934753, Press = 1.68417831146655 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17455.594 -17455.594 -17629.486 -17629.486 336.40578 336.40578 44017.254 44017.254 -685.42515 -685.42515 25000 -17451.377 -17451.377 -17625.935 -17625.935 337.69419 337.69419 43958.016 43958.016 1949.4066 1949.4066 Loop time of 48.5197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.478 hours/ns, 20.610 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.278 | 48.278 | 48.278 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04285 | 0.04285 | 0.04285 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.17903 | 0.17903 | 0.17903 | 0.0 | 0.37 Other | | 0.01956 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314954.0 ave 314954 max 314954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314954 Ave neighs/atom = 78.738500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.284602405326, Press = 0.517234069638565 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17451.377 -17451.377 -17625.935 -17625.935 337.69419 337.69419 43958.016 43958.016 1949.4066 1949.4066 26000 -17455.018 -17455.018 -17628.06 -17628.06 334.76151 334.76151 44041.162 44041.162 -1456.4486 -1456.4486 Loop time of 45.909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.753 hours/ns, 21.782 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.682 | 45.682 | 45.682 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039784 | 0.039784 | 0.039784 | 0.0 | 0.09 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16832 | 0.16832 | 0.16832 | 0.0 | 0.37 Other | | 0.01908 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315156.0 ave 315156 max 315156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315156 Ave neighs/atom = 78.789000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.292807785522, Press = -0.940286395220928 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17455.018 -17455.018 -17628.06 -17628.06 334.76151 334.76151 44041.162 44041.162 -1456.4486 -1456.4486 27000 -17453.424 -17453.424 -17626.79 -17626.79 335.38888 335.38888 43994.164 43994.164 374.71641 374.71641 Loop time of 47.2247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.118 hours/ns, 21.175 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.977 | 46.977 | 46.977 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040111 | 0.040111 | 0.040111 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18835 | 0.18835 | 0.18835 | 0.0 | 0.40 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314896.0 ave 314896 max 314896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314896 Ave neighs/atom = 78.724000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402315788781, Press = 3.2175234573387 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17453.424 -17453.424 -17626.79 -17626.79 335.38888 335.38888 43994.164 43994.164 374.71641 374.71641 28000 -17451.577 -17451.577 -17625.905 -17625.905 337.24953 337.24953 43930.602 43930.602 3046.7625 3046.7625 Loop time of 45.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.718 hours/ns, 21.842 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.557 | 45.557 | 45.557 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039379 | 0.039379 | 0.039379 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.37 Other | | 0.01918 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315064.0 ave 315064 max 315064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315064 Ave neighs/atom = 78.766000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.412671903465, Press = -3.5015546629248 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17451.577 -17451.577 -17625.905 -17625.905 337.24953 337.24953 43930.602 43930.602 3046.7625 3046.7625 29000 -17455.008 -17455.008 -17628.178 -17628.178 335.00865 335.00865 44059.119 44059.119 -2242.8066 -2242.8066 Loop time of 45.5421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.651 hours/ns, 21.958 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.304 | 45.304 | 45.304 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042058 | 0.042058 | 0.042058 | 0.0 | 0.09 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.17726 | 0.17726 | 0.17726 | 0.0 | 0.39 Other | | 0.01917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315156.0 ave 315156 max 315156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315156 Ave neighs/atom = 78.789000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326506822432, Press = 0.824483533544104 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17455.008 -17455.008 -17628.178 -17628.178 335.00865 335.00865 44059.119 44059.119 -2242.8066 -2242.8066 30000 -17455.371 -17455.371 -17627.832 -17627.832 333.6378 333.6378 43978.308 43978.308 1082.0322 1082.0322 Loop time of 46.1332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.815 hours/ns, 21.676 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.878 | 45.878 | 45.878 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040021 | 0.040021 | 0.040021 | 0.0 | 0.09 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.19584 | 0.19584 | 0.19584 | 0.0 | 0.42 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314792.0 ave 314792 max 314792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314792 Ave neighs/atom = 78.698000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.288029837218, Press = 2.16922543235085 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17455.371 -17455.371 -17627.832 -17627.832 333.6378 333.6378 43978.308 43978.308 1082.0322 1082.0322 31000 -17453.319 -17453.319 -17624.09 -17624.09 330.36803 330.36803 43991.624 43991.624 533.19594 533.19594 Loop time of 46.8652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.018 hours/ns, 21.338 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.597 | 46.597 | 46.597 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064175 | 0.064175 | 0.064175 | 0.0 | 0.14 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.1843 | 0.1843 | 0.1843 | 0.0 | 0.39 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314952.0 ave 314952 max 314952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314952 Ave neighs/atom = 78.738000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.189200388904, Press = -0.803582118136221 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17453.319 -17453.319 -17624.09 -17624.09 330.36803 330.36803 43991.624 43991.624 533.19594 533.19594 32000 -17454.23 -17454.23 -17624.34 -17624.34 329.09025 329.09025 44037.954 44037.954 -1088.3687 -1088.3687 Loop time of 47.1665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.102 hours/ns, 21.202 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.919 | 46.919 | 46.919 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039332 | 0.039332 | 0.039332 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.1887 | 0.1887 | 0.1887 | 0.0 | 0.40 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315078.0 ave 315078 max 315078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315078 Ave neighs/atom = 78.769500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.151792584036, Press = 1.31592333175876 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17454.23 -17454.23 -17624.34 -17624.34 329.09025 329.09025 44037.954 44037.954 -1088.3687 -1088.3687 33000 -17455.484 -17455.484 -17627.303 -17627.303 332.39543 332.39543 43975.974 43975.974 1188.85 1188.85 Loop time of 47.0256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.837 ns/day, 13.063 hours/ns, 21.265 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.799 | 46.799 | 46.799 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 0.08 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.1676 | 0.1676 | 0.1676 | 0.0 | 0.36 Other | | 0.01929 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314890.0 ave 314890 max 314890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314890 Ave neighs/atom = 78.722500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.174503120801, Press = 1.50184776151754 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17455.484 -17455.484 -17627.303 -17627.303 332.39543 332.39543 43975.974 43975.974 1188.85 1188.85 34000 -17451.216 -17451.216 -17624.649 -17624.649 335.51812 335.51812 44009.743 44009.743 -163.91249 -163.91249 Loop time of 45.0624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.917 ns/day, 12.517 hours/ns, 22.191 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.836 | 44.836 | 44.836 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040122 | 0.040122 | 0.040122 | 0.0 | 0.09 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.37 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315002.0 ave 315002 max 315002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315002 Ave neighs/atom = 78.750500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.094138528774, Press = -1.3839257795519 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17451.216 -17451.216 -17624.649 -17624.649 335.51812 335.51812 44009.743 44009.743 -163.91249 -163.91249 35000 -17451.414 -17451.414 -17628.331 -17628.331 342.25922 342.25922 44063.175 44063.175 -2356.9115 -2356.9115 Loop time of 45.8924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.748 hours/ns, 21.790 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.658 | 45.658 | 45.658 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039114 | 0.039114 | 0.039114 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.17647 | 0.17647 | 0.17647 | 0.0 | 0.38 Other | | 0.01898 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315020.0 ave 315020 max 315020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315020 Ave neighs/atom = 78.755000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117099309488, Press = 2.59218200106688 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17451.414 -17451.414 -17628.331 -17628.331 342.25922 342.25922 44063.175 44063.175 -2356.9115 -2356.9115 36000 -17455.17 -17455.17 -17628.215 -17628.215 334.76575 334.76575 43949.839 43949.839 1967.9065 1967.9065 Loop time of 45.9411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.761 hours/ns, 21.767 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.713 | 45.713 | 45.713 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039627 | 0.039627 | 0.039627 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16938 | 0.16938 | 0.16938 | 0.0 | 0.37 Other | | 0.01918 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314830.0 ave 314830 max 314830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314830 Ave neighs/atom = 78.707500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.198963401491, Press = 1.15754769706928 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17455.17 -17455.17 -17628.215 -17628.215 334.76575 334.76575 43949.839 43949.839 1967.9065 1967.9065 37000 -17448.995 -17448.995 -17623.202 -17623.202 337.01361 337.01361 44029.253 44029.253 -658.83593 -658.83593 Loop time of 45.6226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.894 ns/day, 12.673 hours/ns, 21.919 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.384 | 45.384 | 45.384 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039559 | 0.039559 | 0.039559 | 0.0 | 0.09 Output | 5.51e-05 | 5.51e-05 | 5.51e-05 | 0.0 | 0.00 Modify | 0.17926 | 0.17926 | 0.17926 | 0.0 | 0.39 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315134.0 ave 315134 max 315134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315134 Ave neighs/atom = 78.783500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.250510721564, Press = -0.407227836709037 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17448.995 -17448.995 -17623.202 -17623.202 337.01361 337.01361 44029.253 44029.253 -658.83593 -658.83593 38000 -17452.267 -17452.267 -17627.425 -17627.425 338.8542 338.8542 43993.093 43993.093 554.72981 554.72981 Loop time of 46.7731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.993 hours/ns, 21.380 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.543 | 46.543 | 46.543 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040076 | 0.040076 | 0.040076 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.17104 | 0.17104 | 0.17104 | 0.0 | 0.37 Other | | 0.01935 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314964.0 ave 314964 max 314964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314964 Ave neighs/atom = 78.741000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.235252999074, Press = 1.64052382112394 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17452.267 -17452.267 -17627.425 -17627.425 338.8542 338.8542 43993.093 43993.093 554.72981 554.72981 39000 -17454.539 -17454.539 -17626.9 -17626.9 333.44445 333.44445 43976.583 43976.583 1102.2799 1102.2799 Loop time of 46.0694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.797 hours/ns, 21.706 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.828 | 45.828 | 45.828 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039625 | 0.039625 | 0.039625 | 0.0 | 0.09 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18276 | 0.18276 | 0.18276 | 0.0 | 0.40 Other | | 0.01915 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315058.0 ave 315058 max 315058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315058 Ave neighs/atom = 78.764500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164042255961, Press = -0.536668061904755 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17454.539 -17454.539 -17626.9 -17626.9 333.44445 333.44445 43976.583 43976.583 1102.2799 1102.2799 40000 -17456.763 -17456.763 -17627.985 -17627.985 331.24064 331.24064 44052.535 44052.535 -1963.2322 -1963.2322 Loop time of 46.1635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.823 hours/ns, 21.662 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.915 | 45.915 | 45.915 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03968 | 0.03968 | 0.03968 | 0.0 | 0.09 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.18963 | 0.18963 | 0.18963 | 0.0 | 0.41 Other | | 0.01928 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314994.0 ave 314994 max 314994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314994 Ave neighs/atom = 78.748500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158481181327, Press = 0.649553592889943 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17456.763 -17456.763 -17627.985 -17627.985 331.24064 331.24064 44052.535 44052.535 -1963.2322 -1963.2322 41000 -17453.967 -17453.967 -17625.983 -17625.983 332.77731 332.77731 43969.69 43969.69 1229.5542 1229.5542 Loop time of 45.9432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.762 hours/ns, 21.766 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.717 | 45.717 | 45.717 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 0.09 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16729 | 0.16729 | 0.16729 | 0.0 | 0.36 Other | | 0.01902 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314708.0 ave 314708 max 314708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314708 Ave neighs/atom = 78.677000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.161003274566, Press = 1.88844740724898 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17453.967 -17453.967 -17625.983 -17625.983 332.77731 332.77731 43969.69 43969.69 1229.5542 1229.5542 42000 -17454.52 -17454.52 -17626.812 -17626.812 333.31083 333.31083 43990.292 43990.292 531.65805 531.65805 Loop time of 47.1847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.107 hours/ns, 21.193 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.954 | 46.954 | 46.954 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041919 | 0.041919 | 0.041919 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16919 | 0.16919 | 0.16919 | 0.0 | 0.36 Other | | 0.01977 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315150.0 ave 315150 max 315150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315150 Ave neighs/atom = 78.787500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.169647880376, Press = -1.38485096851824 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17454.52 -17454.52 -17626.812 -17626.812 333.31083 333.31083 43990.292 43990.292 531.65805 531.65805 43000 -17459.347 -17459.347 -17628.767 -17628.767 327.75457 327.75457 44052.453 44052.453 -2064.8777 -2064.8777 Loop time of 47.1434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.095 hours/ns, 21.212 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.917 | 46.917 | 46.917 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039508 | 0.039508 | 0.039508 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16802 | 0.16802 | 0.16802 | 0.0 | 0.36 Other | | 0.01907 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315052.0 ave 315052 max 315052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315052 Ave neighs/atom = 78.763000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.217412812393, Press = 1.55171915311222 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17459.347 -17459.347 -17628.767 -17628.767 327.75457 327.75457 44052.453 44052.453 -2064.8777 -2064.8777 44000 -17453.80444000 -17490.373 -17490.373 -17643.677 -17643.677 296.57652 296.57652 43939.127 43939.127 1477.2588 1477.2588 Loop time of 45.8687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.884 ns/day, 12.741 hours/ns, 21.801 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.642 | 45.642 | 45.642 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039206 | 0.039206 | 0.039206 | 0.0 | 0.09 Output | 7.69e-05 | 7.69e-05 | 7.69e-05 | 0.0 | 0.00 Modify | 0.16831 | 0.16831 | 0.16831 | 0.0 | 0.37 Other | | 0.01944 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314718.0 ave 314718 max 314718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314718 Ave neighs/atom = 78.679500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851051268293, Press = 0.15752848102339 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17490.373 -17490.373 -17643.677 -17643.677 296.57652 296.57652 43939.127 43939.127 1477.2588 1477.2588 45000 -17498.589 -17498.589 -17646.612 -17646.612 286.36102 286.36102 43930.999 43930.999 1355.8856 1355.8856 Loop time of 45.515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.643 hours/ns, 21.971 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.288 | 45.288 | 45.288 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03984 | 0.03984 | 0.03984 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.37 Other | | 0.01951 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314848.0 ave 314848 max 314848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314848 Ave neighs/atom = 78.712000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830994396949, Press = 0.425097474859075 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17498.589 -17498.589 -17646.612 -17646.612 286.36102 286.36102 43930.999 43930.999 1355.8856 1355.8856 46000 -17491.233 -17491.233 -17644.736 -17644.736 296.96193 296.96193 43930.44 43930.44 1575.8402 1575.8402 Loop time of 43.7798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.161 hours/ns, 22.842 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.549 | 43.549 | 43.549 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042487 | 0.042487 | 0.042487 | 0.0 | 0.10 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16951 | 0.16951 | 0.16951 | 0.0 | 0.39 Other | | 0.01927 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314720.0 ave 314720 max 314720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314720 Ave neighs/atom = 78.680000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818461484744, Press = 0.534271293728552 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17491.233 -17491.233 -17644.736 -17644.736 296.96193 296.96193 43930.44 43930.44 1575.8402 1575.8402 47000 -17487.996 -17487.996 -17641.113 -17641.113 296.21526 296.21526 43897.799 43897.799 3089.2427 3089.2427 Loop time of 42.2527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.737 hours/ns, 23.667 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.034 | 42.034 | 42.034 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038085 | 0.038085 | 0.038085 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16179 | 0.16179 | 0.16179 | 0.0 | 0.38 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314916.0 ave 314916 max 314916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314916 Ave neighs/atom = 78.729000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823418475993, Press = 1.23490948591687 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17487.996 -17487.996 -17641.113 -17641.113 296.21526 296.21526 43897.799 43897.799 3089.2427 3089.2427 48000 -17493.097 -17493.097 -17645.674 -17645.674 295.17036 295.17036 43924.723 43924.723 1632.8914 1632.8914 Loop time of 42.1357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.051 ns/day, 11.704 hours/ns, 23.733 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 | 41.916 | 41.916 | 41.916 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038159 | 0.038159 | 0.038159 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.39 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314978.0 ave 314978 max 314978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314978 Ave neighs/atom = 78.744500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862697235268, Press = 0.930688730656747 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17493.097 -17493.097 -17645.674 -17645.674 295.17036 295.17036 43924.723 43924.723 1632.8914 1632.8914 49000 -17498.672 -17498.672 -17646.786 -17646.786 286.53655 286.53655 43938.918 43938.918 1044.8818 1044.8818 Loop time of 42.1805 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.717 hours/ns, 23.708 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.96 | 41.96 | 41.96 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038226 | 0.038226 | 0.038226 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16344 | 0.16344 | 0.16344 | 0.0 | 0.39 Other | | 0.01862 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314690.0 ave 314690 max 314690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314690 Ave neighs/atom = 78.672500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87213570242, Press = 0.506519885764992 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17498.672 -17498.672 -17646.786 -17646.786 286.53655 286.53655 43938.918 43938.918 1044.8818 1044.8818 50000 -17491.75 -17491.75 -17642.315 -17642.315 291.27846 291.27846 43954.05 43954.05 664.93641 664.93641 Loop time of 42.2787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.744 hours/ns, 23.653 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.058 | 42.058 | 42.058 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038408 | 0.038408 | 0.038408 | 0.0 | 0.09 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16382 | 0.16382 | 0.16382 | 0.0 | 0.39 Other | | 0.01882 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314738.0 ave 314738 max 314738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314738 Ave neighs/atom = 78.684500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845248966612, Press = 0.661836958651983 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17491.75 -17491.75 -17642.315 -17642.315 291.27846 291.27846 43954.05 43954.05 664.93641 664.93641 51000 -17487.413 -17487.413 -17642.101 -17642.101 299.25385 299.25385 43970.594 43970.594 155.91452 155.91452 Loop time of 41.7943 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.610 hours/ns, 23.927 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.576 | 41.576 | 41.576 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037949 | 0.037949 | 0.037949 | 0.0 | 0.09 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.39 Other | | 0.01879 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314926.0 ave 314926 max 314926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314926 Ave neighs/atom = 78.731500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832769027847, Press = 0.895595580459074 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17487.413 -17487.413 -17642.101 -17642.101 299.25385 299.25385 43970.594 43970.594 155.91452 155.91452 52000 -17492.65 -17492.65 -17643.45 -17643.45 291.73252 291.73252 43957.924 43957.924 639.51292 639.51292 Loop time of 42.5369 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.816 hours/ns, 23.509 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 | 42.315 | 42.315 | 42.315 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038542 | 0.038542 | 0.038542 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.16465 | 0.16465 | 0.16465 | 0.0 | 0.39 Other | | 0.01904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314744.0 ave 314744 max 314744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314744 Ave neighs/atom = 78.686000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876231170605, Press = 1.62396579089477 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17492.65 -17492.65 -17643.45 -17643.45 291.73252 291.73252 43957.924 43957.924 639.51292 639.51292 53000 -17486.783 -17486.783 -17639.347 -17639.347 295.14607 295.14607 43977.565 43977.565 8.8412175 8.8412175 Loop time of 42.8316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.898 hours/ns, 23.347 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 | 42.609 | 42.609 | 42.609 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038638 | 0.038638 | 0.038638 | 0.0 | 0.09 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16547 | 0.16547 | 0.16547 | 0.0 | 0.39 Other | | 0.01898 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314764.0 ave 314764 max 314764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314764 Ave neighs/atom = 78.691000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90625191576, Press = 1.4708487232561 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17486.783 -17486.783 -17639.347 -17639.347 295.14607 295.14607 43977.565 43977.565 8.8412175 8.8412175 54000 -17493.051 -17493.051 -17644.683 -17644.683 293.34221 293.34221 43981.608 43981.608 -635.20384 -635.20384 Loop time of 42.4004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.778 hours/ns, 23.585 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 | 42.179 | 42.179 | 42.179 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03865 | 0.03865 | 0.03865 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.39 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314806.0 ave 314806 max 314806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314806 Ave neighs/atom = 78.701500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924704409947, Press = 1.086198180186 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17493.051 -17493.051 -17644.683 -17644.683 293.34221 293.34221 43981.608 43981.608 -635.20384 -635.20384 55000 -17490.991 -17490.991 -17642.626 -17642.626 293.34872 293.34872 43991.848 43991.848 -749.89729 -749.89729 Loop time of 42.524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.812 hours/ns, 23.516 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 | 42.303 | 42.303 | 42.303 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03803 | 0.03803 | 0.03803 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.39 Other | | 0.01879 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314640.0 ave 314640 max 314640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314640 Ave neighs/atom = 78.660000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92456925153, Press = 1.00203429892122 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17490.991 -17490.991 -17642.626 -17642.626 293.34872 293.34872 43991.848 43991.848 -749.89729 -749.89729 56000 -17496.685 -17496.685 -17643.386 -17643.386 283.80248 283.80248 43983.459 43983.459 -557.22169 -557.22169 Loop time of 42.7589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.877 hours/ns, 23.387 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 | 42.536 | 42.536 | 42.536 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038705 | 0.038705 | 0.038705 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 0.39 Other | | 0.01914 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314616.0 ave 314616 max 314616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314616 Ave neighs/atom = 78.654000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892847620376, Press = 0.800894202601028 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17496.685 -17496.685 -17643.386 -17643.386 283.80248 283.80248 43983.459 43983.459 -557.22169 -557.22169 57000 -17494.359 -17494.359 -17645.554 -17645.554 292.49733 292.49733 43980.448 43980.448 -441.57235 -441.57235 Loop time of 42.9233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.923 hours/ns, 23.297 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 | 42.7 | 42.7 | 42.7 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038964 | 0.038964 | 0.038964 | 0.0 | 0.09 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16565 | 0.16565 | 0.16565 | 0.0 | 0.39 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314676.0 ave 314676 max 314676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314676 Ave neighs/atom = 78.669000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901487039699, Press = 0.593658592895155 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17494.359 -17494.359 -17645.554 -17645.554 292.49733 292.49733 43980.448 43980.448 -441.57235 -441.57235 58000 -17492.547 -17492.547 -17644.343 -17644.343 293.65929 293.65929 43977.617 43977.617 -271.90854 -271.90854 Loop time of 42.6755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.854 hours/ns, 23.433 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 | 42.454 | 42.454 | 42.454 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038596 | 0.038596 | 0.038596 | 0.0 | 0.09 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.38 Other | | 0.01899 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314602.0 ave 314602 max 314602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314602 Ave neighs/atom = 78.650500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920096061478, Press = 0.407151746992396 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17492.547 -17492.547 -17644.343 -17644.343 293.65929 293.65929 43977.617 43977.617 -271.90854 -271.90854 59000 -17491.717 -17491.717 -17642.508 -17642.508 291.71451 291.71451 43983.427 43983.427 -500.36633 -500.36633 Loop time of 42.7796 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.883 hours/ns, 23.376 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.558 | 42.558 | 42.558 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038423 | 0.038423 | 0.038423 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.38 Other | | 0.01897 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314594.0 ave 314594 max 314594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314594 Ave neighs/atom = 78.648500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965689123945, Press = 0.348292928024695 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17491.717 -17491.717 -17642.508 -17642.508 291.71451 291.71451 43983.427 43983.427 -500.36633 -500.36633 60000 -17489.009 -17489.009 -17643.855 -17643.855 299.55891 299.55891 43991.457 43991.457 -815.71799 -815.71799 Loop time of 42.2507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.736 hours/ns, 23.668 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 | 42.03 | 42.03 | 42.03 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038376 | 0.038376 | 0.038376 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16263 | 0.16263 | 0.16263 | 0.0 | 0.38 Other | | 0.01993 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314734.0 ave 314734 max 314734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314734 Ave neighs/atom = 78.683500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969299746938, Press = 0.403367698558753 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17489.009 -17489.009 -17643.855 -17643.855 299.55891 299.55891 43991.457 43991.457 -815.71799 -815.71799 61000 -17492.67 -17492.67 -17645.747 -17645.747 296.13754 296.13754 44018.854 44018.854 -2016.0062 -2016.0062 Loop time of 42.3488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.764 hours/ns, 23.613 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 | 42.128 | 42.128 | 42.128 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038003 | 0.038003 | 0.038003 | 0.0 | 0.09 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16393 | 0.16393 | 0.16393 | 0.0 | 0.39 Other | | 0.01899 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314518.0 ave 314518 max 314518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314518 Ave neighs/atom = 78.629500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.962303767926, Press = 0.458712204125984 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17492.67 -17492.67 -17645.747 -17645.747 296.13754 296.13754 44018.854 44018.854 -2016.0062 -2016.0062 62000 -17491.204 -17491.204 -17643.222 -17643.222 294.08783 294.08783 44030.321 44030.321 -2376.6717 -2376.6717 Loop time of 42.5576 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.822 hours/ns, 23.498 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.336 | 42.336 | 42.336 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038599 | 0.038599 | 0.038599 | 0.0 | 0.09 Output | 3 | 2.69e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.39 Other | | 0.01883 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314536.0 ave 314536 max 314536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314536 Ave neighs/atom = 78.634000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.792440479363, Press = 0.263245453374948 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17515.619 -17515.619 -17654.581 -17654.581 268.83087 268.83087 43945.126 43945.126 151.13661 151.13661 63000 -17512.635 -17512.635 -17652.49 -17652.49 270.559 270.559 43917.395 43917.395 1384.5516 1384.5516 Loop time of 42.2993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.750 hours/ns, 23.641 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.078 | 42.078 | 42.078 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038461 | 0.038461 | 0.038461 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16384 | 0.16384 | 0.16384 | 0.0 | 0.39 Other | | 0.01871 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314574.0 ave 314574 max 314574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314574 Ave neighs/atom = 78.643500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795142352728, Press = 0.41238302720941 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17512.635 -17512.635 -17652.49 -17652.49 270.559 270.559 43917.395 43917.395 1384.5516 1384.5516 64000 -17509.382 -17509.382 -17652.251 -17652.251 276.38883 276.38883 43944.005 43944.005 393.72582 393.72582 Loop time of 41.3895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.497 hours/ns, 24.161 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 | 41.171 | 41.171 | 41.171 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037854 | 0.037854 | 0.037854 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16215 | 0.16215 | 0.16215 | 0.0 | 0.39 Other | | 0.01854 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314716.0 ave 314716 max 314716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314716 Ave neighs/atom = 78.679000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.794801708843, Press = 1.6509966957043 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17509.382 -17509.382 -17652.251 -17652.251 276.38883 276.38883 43944.005 43944.005 393.72582 393.72582 65000 -17513.611 -17513.611 -17655.092 -17655.092 273.70493 273.70493 44001.33 44001.33 -2086.1071 -2086.1071 Loop time of 40.8674 on 1 procs for 1000 steps with 4000 atoms Performance: 2.114 ns/day, 11.352 hours/ns, 24.469 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.65 | 40.65 | 40.65 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037494 | 0.037494 | 0.037494 | 0.0 | 0.09 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.39 Other | | 0.01837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314578.0 ave 314578 max 314578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314578 Ave neighs/atom = 78.644500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805262023023, Press = 0.502468107634726 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17513.611 -17513.611 -17655.092 -17655.092 273.70493 273.70493 44001.33 44001.33 -2086.1071 -2086.1071 66000 -17509.534 -17509.534 -17650.687 -17650.687 273.07014 273.07014 43958.259 43958.259 -153.26946 -153.26946 Loop time of 40.4107 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.225 hours/ns, 24.746 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.195 | 40.195 | 40.195 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037169 | 0.037169 | 0.037169 | 0.0 | 0.09 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.1603 | 0.1603 | 0.1603 | 0.0 | 0.40 Other | | 0.01831 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314414.0 ave 314414 max 314414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314414 Ave neighs/atom = 78.603500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.790313816067, Press = -0.172713124373294 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17509.534 -17509.534 -17650.687 -17650.687 273.07014 273.07014 43958.259 43958.259 -153.26946 -153.26946 67000 -17514.786 -17514.786 -17653.545 -17653.545 268.43898 268.43898 43929.21 43929.21 842.80464 842.80464 Loop time of 40.469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.135 ns/day, 11.241 hours/ns, 24.710 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.254 | 40.254 | 40.254 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036957 | 0.036957 | 0.036957 | 0.0 | 0.09 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.1599 | 0.1599 | 0.1599 | 0.0 | 0.40 Other | | 0.01814 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314574.0 ave 314574 max 314574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314574 Ave neighs/atom = 78.643500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.772961615074, Press = 0.358982199328772 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17514.786 -17514.786 -17653.545 -17653.545 268.43898 268.43898 43929.21 43929.21 842.80464 842.80464 68000 -17514.033 -17514.033 -17654.162 -17654.162 271.08929 271.08929 43943.187 43943.187 207.81608 207.81608 Loop time of 40.6515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.125 ns/day, 11.292 hours/ns, 24.599 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.436 | 40.436 | 40.436 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037448 | 0.037448 | 0.037448 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.15985 | 0.15985 | 0.15985 | 0.0 | 0.39 Other | | 0.01831 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314598.0 ave 314598 max 314598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314598 Ave neighs/atom = 78.649500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774329012795, Press = 0.79736920224678 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17514.033 -17514.033 -17654.162 -17654.162 271.08929 271.08929 43943.187 43943.187 207.81608 207.81608 69000 -17508.451 -17508.451 -17653.756 -17653.756 281.10245 281.10245 43988.035 43988.035 -1398.1986 -1398.1986 Loop time of 40.8223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.116 ns/day, 11.340 hours/ns, 24.496 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.602 | 40.602 | 40.602 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037734 | 0.037734 | 0.037734 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16399 | 0.16399 | 0.16399 | 0.0 | 0.40 Other | | 0.01858 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314542.0 ave 314542 max 314542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314542 Ave neighs/atom = 78.635500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.773350151026, Press = 0.560727892238122 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17508.451 -17508.451 -17653.756 -17653.756 281.10245 281.10245 43988.035 43988.035 -1398.1986 -1398.1986 70000 -17511.471 -17511.471 -17655.798 -17655.798 279.21097 279.21097 43958.954 43958.954 -399.7449 -399.7449 Loop time of 41.0307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.106 ns/day, 11.397 hours/ns, 24.372 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.812 | 40.812 | 40.812 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037543 | 0.037543 | 0.037543 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.40 Other | | 0.01858 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314352.0 ave 314352 max 314352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314352 Ave neighs/atom = 78.588000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.784007648929, Press = -0.160950988752809 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17511.471 -17511.471 -17655.798 -17655.798 279.21097 279.21097 43958.954 43958.954 -399.7449 -399.7449 71000 -17509.379 -17509.379 -17652.044 -17652.044 275.99452 275.99452 43909.474 43909.474 1663.7307 1663.7307 Loop time of 40.4147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.226 hours/ns, 24.743 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.201 | 40.201 | 40.201 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037184 | 0.037184 | 0.037184 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15885 | 0.15885 | 0.15885 | 0.0 | 0.39 Other | | 0.01808 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314384.0 ave 314384 max 314384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314384 Ave neighs/atom = 78.596000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.785666161337, Press = 0.416508706135464 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17509.379 -17509.379 -17652.044 -17652.044 275.99452 275.99452 43909.474 43909.474 1663.7307 1663.7307 72000 -17516.598 -17516.598 -17655.224 -17655.224 268.18083 268.18083 43947.289 43947.289 140.68968 140.68968 Loop time of 39.9545 on 1 procs for 1000 steps with 4000 atoms Performance: 2.162 ns/day, 11.098 hours/ns, 25.028 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.741 | 39.741 | 39.741 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037096 | 0.037096 | 0.037096 | 0.0 | 0.09 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.15804 | 0.15804 | 0.15804 | 0.0 | 0.40 Other | | 0.01786 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314722.0 ave 314722 max 314722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314722 Ave neighs/atom = 78.680500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786250382314, Press = 1.14110709897658 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17516.598 -17516.598 -17655.224 -17655.224 268.18083 268.18083 43947.289 43947.289 140.68968 140.68968 73000 -17510.345 -17510.345 -17652.152 -17652.152 274.33471 274.33471 44022.532 44022.532 -2743.8101 -2743.8101 Loop time of 40.1215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.153 ns/day, 11.145 hours/ns, 24.924 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 | 39.907 | 39.907 | 39.907 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037 | 0.037 | 0.037 | 0.0 | 0.09 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.15924 | 0.15924 | 0.15924 | 0.0 | 0.40 Other | | 0.01821 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314544.0 ave 314544 max 314544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314544 Ave neighs/atom = 78.636000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.769859987163, Press = 0.396588067514319 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17510.345 -17510.345 -17652.152 -17652.152 274.33471 274.33471 44022.532 44022.532 -2743.8101 -2743.8101 74000 -17514.034 -17514.034 -17654.189 -17654.189 271.13961 271.13961 43954.501 43954.501 -241.69004 -241.69004 Loop time of 39.6319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.180 ns/day, 11.009 hours/ns, 25.232 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 | 39.419 | 39.419 | 39.419 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037049 | 0.037049 | 0.037049 | 0.0 | 0.09 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.15819 | 0.15819 | 0.15819 | 0.0 | 0.40 Other | | 0.01805 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314414.0 ave 314414 max 314414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314414 Ave neighs/atom = 78.603500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.757299199271, Press = -0.433974169853225 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17514.034 -17514.034 -17654.189 -17654.189 271.13961 271.13961 43954.501 43954.501 -241.69004 -241.69004 75000 -17513.356 -17513.356 -17651.157 -17651.157 266.5845 266.5845 43927.579 43927.579 979.53933 979.53933 Loop time of 40.9652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.379 hours/ns, 24.411 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 | 40.748 | 40.748 | 40.748 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037689 | 0.037689 | 0.037689 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16121 | 0.16121 | 0.16121 | 0.0 | 0.39 Other | | 0.01845 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314562.0 ave 314562 max 314562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314562 Ave neighs/atom = 78.640500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.770049705922, Press = 0.359273859851244 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17513.356 -17513.356 -17651.157 -17651.157 266.5845 266.5845 43927.579 43927.579 979.53933 979.53933 76000 -17508.501 -17508.501 -17650.528 -17650.528 274.76149 274.76149 43954.709 43954.709 97.465478 97.465478 Loop time of 40.6768 on 1 procs for 1000 steps with 4000 atoms Performance: 2.124 ns/day, 11.299 hours/ns, 24.584 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 | 40.46 | 40.46 | 40.46 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037592 | 0.037592 | 0.037592 | 0.0 | 0.09 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.16056 | 0.16056 | 0.16056 | 0.0 | 0.39 Other | | 0.01825 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314686.0 ave 314686 max 314686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314686 Ave neighs/atom = 78.671500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.799349146072, Press = 0.633459900409752 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17508.501 -17508.501 -17650.528 -17650.528 274.76149 274.76149 43954.709 43954.709 97.465478 97.465478 77000 -17511.778 -17511.778 -17653.388 -17653.388 273.95398 273.95398 43972.64 43972.64 -858.80656 -858.80656 Loop time of 40.4278 on 1 procs for 1000 steps with 4000 atoms Performance: 2.137 ns/day, 11.230 hours/ns, 24.735 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.213 | 40.213 | 40.213 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037241 | 0.037241 | 0.037241 | 0.0 | 0.09 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.39 Other | | 0.0181 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314684.0 ave 314684 max 314684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314684 Ave neighs/atom = 78.671000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.807867813458, Press = 0.387705476220208 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17511.778 -17511.778 -17653.388 -17653.388 273.95398 273.95398 43972.64 43972.64 -858.80656 -858.80656 78000 -17512.151 -17512.151 -17652.347 -17652.347 271.21966 271.21966 43964.769 43964.769 -475.33508 -475.33508 Loop time of 49.6809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.800 hours/ns, 20.128 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.416 | 49.416 | 49.416 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038493 | 0.038493 | 0.038493 | 0.0 | 0.08 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.18749 | 0.18749 | 0.18749 | 0.0 | 0.38 Other | | 0.03897 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314476.0 ave 314476 max 314476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314476 Ave neighs/atom = 78.619000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.819298342061, Press = -0.61266966466379 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17512.151 -17512.151 -17652.347 -17652.347 271.21966 271.21966 43964.769 43964.769 -475.33508 -475.33508 79000 -17506.615 -17506.615 -17650.888 -17650.888 279.1066 279.1066 43889.629 43889.629 2545.2046 2545.2046 Loop time of 54.7585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.211 hours/ns, 18.262 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.484 | 54.484 | 54.484 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038915 | 0.038915 | 0.038915 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.19657 | 0.19657 | 0.19657 | 0.0 | 0.36 Other | | 0.03909 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314554.0 ave 314554 max 314554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314554 Ave neighs/atom = 78.638500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842254450496, Press = 0.2030170827457 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17506.615 -17506.615 -17650.888 -17650.888 279.1066 279.1066 43889.629 43889.629 2545.2046 2545.2046 80000 -17510.378 -17510.378 -17653.759 -17653.759 277.38064 277.38064 43942.901 43942.901 333.13152 333.13152 Loop time of 53.6707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.909 hours/ns, 18.632 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.347 | 53.347 | 53.347 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079038 | 0.079038 | 0.079038 | 0.0 | 0.15 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.22524 | 0.22524 | 0.22524 | 0.0 | 0.42 Other | | 0.01964 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314794.0 ave 314794 max 314794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314794 Ave neighs/atom = 78.698500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844624215556, Press = 0.958308610954195 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17510.378 -17510.378 -17653.759 -17653.759 277.38064 277.38064 43942.901 43942.901 333.13152 333.13152 81000 -17514.872 -17514.872 -17653.898 -17653.898 268.95571 268.95571 43982.605 43982.605 -1237.1388 -1237.1388 Loop time of 52.4567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.571 hours/ns, 19.063 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.229 | 52.229 | 52.229 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041039 | 0.041039 | 0.041039 | 0.0 | 0.08 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 0.32 Other | | 0.01879 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314530.0 ave 314530 max 314530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314530 Ave neighs/atom = 78.632500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838036317783, Press = 0.532247582016291 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17514.872 -17514.872 -17653.898 -17653.898 268.95571 268.95571 43982.605 43982.605 -1237.1388 -1237.1388 82000 -17508.769 -17508.769 -17652.174 -17652.174 277.42587 277.42587 43971.611 43971.611 -678.77263 -678.77263 Loop time of 51.288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.247 hours/ns, 19.498 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.039 | 51.039 | 51.039 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038888 | 0.038888 | 0.038888 | 0.0 | 0.08 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.19087 | 0.19087 | 0.19087 | 0.0 | 0.37 Other | | 0.01898 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314436.0 ave 314436 max 314436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314436 Ave neighs/atom = 78.609000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831497977353, Press = -0.0069118455863161 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17508.769 -17508.769 -17652.174 -17652.174 277.42587 277.42587 43971.611 43971.611 -678.77263 -678.77263 83000 -17512.244 -17512.244 -17651.83 -17651.83 270.04009 270.04009 43930.273 43930.273 925.58904 925.58904 Loop time of 55.8033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.501 hours/ns, 17.920 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.507 | 55.507 | 55.507 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059731 | 0.059731 | 0.059731 | 0.0 | 0.11 Output | 7.42e-05 | 7.42e-05 | 7.42e-05 | 0.0 | 0.00 Modify | 0.21717 | 0.21717 | 0.21717 | 0.0 | 0.39 Other | | 0.019 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314576.0 ave 314576 max 314576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314576 Ave neighs/atom = 78.644000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.825814452723, Press = 0.297072118110864 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17512.244 -17512.244 -17651.83 -17651.83 270.04009 270.04009 43930.273 43930.273 925.58904 925.58904 84000 -17512.879 -17512.879 -17651.923 -17651.923 268.98996 268.98996 43946.53 43946.53 325.34565 325.34565 Loop time of 52.3773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.549 hours/ns, 19.092 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.048 | 52.048 | 52.048 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059319 | 0.059319 | 0.059319 | 0.0 | 0.11 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.23086 | 0.23086 | 0.23086 | 0.0 | 0.44 Other | | 0.03933 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314644.0 ave 314644 max 314644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314644 Ave neighs/atom = 78.661000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839777317143, Press = 0.448037767889721 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17512.879 -17512.879 -17651.923 -17651.923 268.98996 268.98996 43946.53 43946.53 325.34565 325.34565 85000 -17511.467 -17511.467 -17650.89 -17650.89 269.72374 269.72374 43965.107 43965.107 -410.92076 -410.92076 Loop time of 50.8796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.133 hours/ns, 19.654 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.619 | 50.619 | 50.619 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038775 | 0.038775 | 0.038775 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20295 | 0.20295 | 0.20295 | 0.0 | 0.40 Other | | 0.019 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314738.0 ave 314738 max 314738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314738 Ave neighs/atom = 78.684500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842211774668, Press = 0.245815667853747 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17511.467 -17511.467 -17650.89 -17650.89 269.72374 269.72374 43965.107 43965.107 -410.92076 -410.92076 86000 -17509.365 -17509.365 -17653.157 -17653.157 278.17585 278.17585 43945.477 43945.477 461.79494 461.79494 Loop time of 54.4905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.136 hours/ns, 18.352 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.219 | 54.219 | 54.219 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038893 | 0.038893 | 0.038893 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.21342 | 0.21342 | 0.21342 | 0.0 | 0.39 Other | | 0.01922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314640.0 ave 314640 max 314640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314640 Ave neighs/atom = 78.660000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.847717426325, Press = 0.0805608966164232 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17509.365 -17509.365 -17653.157 -17653.157 278.17585 278.17585 43945.477 43945.477 461.79494 461.79494 87000 -17507.18 -17507.18 -17649.582 -17649.582 275.48556 275.48556 43909.861 43909.861 2100.9179 2100.9179 Loop time of 52.4814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.578 hours/ns, 19.054 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.229 | 52.229 | 52.229 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0385 | 0.0385 | 0.0385 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.19481 | 0.19481 | 0.19481 | 0.0 | 0.37 Other | | 0.01889 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314504.0 ave 314504 max 314504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314504 Ave neighs/atom = 78.626000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857909690158, Press = 0.855595003386876 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17507.18 -17507.18 -17649.582 -17649.582 275.48556 275.48556 43909.861 43909.861 2100.9179 2100.9179 88000 -17512.967 -17512.967 -17651.578 -17651.578 268.15202 268.15202 43986.012 43986.012 -1300.3915 -1300.3915 Loop time of 52.0796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.467 hours/ns, 19.201 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.814 | 51.814 | 51.814 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039075 | 0.039075 | 0.039075 | 0.0 | 0.08 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20784 | 0.20784 | 0.20784 | 0.0 | 0.40 Other | | 0.01904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314788.0 ave 314788 max 314788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314788 Ave neighs/atom = 78.697000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872049886296, Press = 0.838030723644151 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17512.967 -17512.967 -17651.578 -17651.578 268.15202 268.15202 43986.012 43986.012 -1300.3915 -1300.3915 89000 -17507.34 -17507.34 -17650.599 -17650.599 277.1447 277.1447 43981.69 43981.69 -1034.3817 -1034.3817 Loop time of 51.9371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.427 hours/ns, 19.254 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.69 | 51.69 | 51.69 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038791 | 0.038791 | 0.038791 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16933 | 0.16933 | 0.16933 | 0.0 | 0.33 Other | | 0.03943 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314542.0 ave 314542 max 314542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314542 Ave neighs/atom = 78.635500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893640936117, Press = 0.0518378187743068 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17507.34 -17507.34 -17650.599 -17650.599 277.1447 277.1447 43981.69 43981.69 -1034.3817 -1034.3817 90000 -17510.102 -17510.102 -17653.675 -17653.675 277.75156 277.75156 43945.243 43945.243 363.14888 363.14888 Loop time of 55.0605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.295 hours/ns, 18.162 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.791 | 54.791 | 54.791 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038647 | 0.038647 | 0.038647 | 0.0 | 0.07 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.21095 | 0.21095 | 0.21095 | 0.0 | 0.38 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314592.0 ave 314592 max 314592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314592 Ave neighs/atom = 78.648000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894395640815, Press = 0.10071324116843 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17510.102 -17510.102 -17653.675 -17653.675 277.75156 277.75156 43945.243 43945.243 363.14888 363.14888 91000 -17514.767 -17514.767 -17653.951 -17653.951 269.25993 269.25993 43938.791 43938.791 553.22006 553.22006 Loop time of 52.4679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.574 hours/ns, 19.059 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.212 | 52.212 | 52.212 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042414 | 0.042414 | 0.042414 | 0.0 | 0.08 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.19416 | 0.19416 | 0.19416 | 0.0 | 0.37 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314654.0 ave 314654 max 314654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314654 Ave neighs/atom = 78.663500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881977476711, Press = 0.355655399295744 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17514.767 -17514.767 -17653.951 -17653.951 269.25993 269.25993 43938.791 43938.791 553.22006 553.22006 92000 -17512.449 -17512.449 -17652.762 -17652.762 271.44416 271.44416 43963.182 43963.182 -386.4692 -386.4692 Loop time of 51.692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.359 hours/ns, 19.345 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.403 | 51.403 | 51.403 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038894 | 0.038894 | 0.038894 | 0.0 | 0.08 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.23089 | 0.23089 | 0.23089 | 0.0 | 0.45 Other | | 0.01905 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314604.0 ave 314604 max 314604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314604 Ave neighs/atom = 78.651000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890841178221, Press = 0.624173000497857 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17512.449 -17512.449 -17652.762 -17652.762 271.44416 271.44416 43963.182 43963.182 -386.4692 -386.4692 93000 -17507.39 -17507.39 -17649.626 -17649.626 275.16462 275.16462 44014.167 44014.167 -2302.7336 -2302.7336 Loop time of 52.143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.484 hours/ns, 19.178 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.899 | 51.899 | 51.899 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038821 | 0.038821 | 0.038821 | 0.0 | 0.07 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.18651 | 0.18651 | 0.18651 | 0.0 | 0.36 Other | | 0.01892 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314548.0 ave 314548 max 314548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314548 Ave neighs/atom = 78.637000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906687100232, Press = 0.00315906372068223 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17507.39 -17507.39 -17649.626 -17649.626 275.16462 275.16462 44014.167 44014.167 -2302.7336 -2302.7336 94000 -17512.649 -17512.649 -17655.203 -17655.203 275.77999 275.77999 43937.467 43937.467 436.76615 436.76615 Loop time of 55.5508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.431 hours/ns, 18.002 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.239 | 55.239 | 55.239 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059516 | 0.059516 | 0.059516 | 0.0 | 0.11 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.23264 | 0.23264 | 0.23264 | 0.0 | 0.42 Other | | 0.01927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314464.0 ave 314464 max 314464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314464 Ave neighs/atom = 78.616000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910452972502, Press = -0.396243724281313 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17512.649 -17512.649 -17655.203 -17655.203 275.77999 275.77999 43937.467 43937.467 436.76615 436.76615 95000 -17510.321 -17510.321 -17653.058 -17653.058 276.13444 276.13444 43916.968 43916.968 1619.3408 1619.3408 Loop time of 55.667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.463 hours/ns, 17.964 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.306 | 55.306 | 55.306 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038623 | 0.038623 | 0.038623 | 0.0 | 0.07 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28307 | 0.28307 | 0.28307 | 0.0 | 0.51 Other | | 0.03928 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314590.0 ave 314590 max 314590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314590 Ave neighs/atom = 78.647500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918938203293, Press = 0.386891438160682 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17510.321 -17510.321 -17653.058 -17653.058 276.13444 276.13444 43916.968 43916.968 1619.3408 1619.3408 96000 -17512.34 -17512.34 -17654.583 -17654.583 275.18006 275.18006 43956.587 43956.587 -223.77175 -223.77175 Loop time of 55.6717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.464 hours/ns, 17.962 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.367 | 55.367 | 55.367 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059052 | 0.059052 | 0.059052 | 0.0 | 0.11 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.226 | 0.226 | 0.226 | 0.0 | 0.41 Other | | 0.01936 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314684.0 ave 314684 max 314684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314684 Ave neighs/atom = 78.671000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92787638258, Press = 0.553807203267859 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17512.34 -17512.34 -17654.583 -17654.583 275.18006 275.18006 43956.587 43956.587 -223.77175 -223.77175 97000 -17506.709 -17506.709 -17648.93 -17648.93 275.13507 275.13507 43980.174 43980.174 -816.78621 -816.78621 Loop time of 53.3257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.813 hours/ns, 18.753 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.037 | 53.037 | 53.037 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078955 | 0.078955 | 0.078955 | 0.0 | 0.15 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18987 | 0.18987 | 0.18987 | 0.0 | 0.36 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314502.0 ave 314502 max 314502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314502 Ave neighs/atom = 78.625500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943419961536, Press = 0.114416403711492 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17506.709 -17506.709 -17648.93 -17648.93 275.13507 275.13507 43980.174 43980.174 -816.78621 -816.78621 98000 -17512.759 -17512.759 -17654.122 -17654.122 273.4761 273.4761 43933.427 43933.427 668.07825 668.07825 Loop time of 53.4163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.838 hours/ns, 18.721 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.127 | 53.127 | 53.127 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053984 | 0.053984 | 0.053984 | 0.0 | 0.10 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.21657 | 0.21657 | 0.21657 | 0.0 | 0.41 Other | | 0.01898 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314552.0 ave 314552 max 314552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314552 Ave neighs/atom = 78.638000 Neighbor list builds = 0 Dangerous builds = 0 43952.3508642555 LAMMPS calculation completed