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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 47175.6294254851 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.629 47175.629 3664.9577 3664.9577 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1991 -1241.1991 Loop time of 93.3878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.941 hours/ns, 10.708 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.126 | 93.126 | 93.126 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03928 | 0.03928 | 0.03928 | 0.0 | 0.04 Output | 6.6e-05 | 6.6e-05 | 6.6e-05 | 0.0 | 0.00 Modify | 0.20277 | 0.20277 | 0.20277 | 0.0 | 0.22 Other | | 0.01955 | | | 0.02 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: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1991 -1241.1991 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7593 -1071.7593 Loop time of 82.348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.874 hours/ns, 12.144 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.126 | 82.126 | 82.126 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042199 | 0.042199 | 0.042199 | 0.0 | 0.05 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.16041 | 0.16041 | 0.16041 | 0.0 | 0.19 Other | | 0.01958 | | | 0.02 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: 438872.0 ave 438872 max 438872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438872 Ave neighs/atom = 109.71800 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7593 -1071.7593 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.8538 240.8538 Loop time of 81.2312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.564 hours/ns, 12.311 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.997 | 80.997 | 80.997 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038534 | 0.038534 | 0.038534 | 0.0 | 0.05 Output | 5.09e-05 | 5.09e-05 | 5.09e-05 | 0.0 | 0.00 Modify | 0.17674 | 0.17674 | 0.17674 | 0.0 | 0.22 Other | | 0.01922 | | | 0.02 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: 439518.0 ave 439518 max 439518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439518 Ave neighs/atom = 109.87950 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.8538 240.8538 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20434 -776.20434 Loop time of 88.0725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.465 hours/ns, 11.354 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.752 | 87.752 | 87.752 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078888 | 0.078888 | 0.078888 | 0.0 | 0.09 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.20243 | 0.20243 | 0.20243 | 0.0 | 0.23 Other | | 0.03941 | | | 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: 441022.0 ave 441022 max 441022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441022 Ave neighs/atom = 110.25550 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20434 -776.20434 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71638 163.71638 Loop time of 84.6584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.516 hours/ns, 11.812 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.346 | 84.346 | 84.346 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078978 | 0.078978 | 0.078978 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.21338 | 0.21338 | 0.21338 | 0.0 | 0.25 Other | | 0.01964 | | | 0.02 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: 439254.0 ave 439254 max 439254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439254 Ave neighs/atom = 109.81350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886415525256, Press = -328.473816275181 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71638 163.71638 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22316 792.22316 Loop time of 80.6587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.382 | 80.382 | 80.382 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038803 | 0.038803 | 0.038803 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.21784 | 0.21784 | 0.21784 | 0.0 | 0.27 Other | | 0.01956 | | | 0.02 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: 440820.0 ave 440820 max 440820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440820 Ave neighs/atom = 110.20500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.488081553714, Press = -5.77662458798518 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22316 792.22316 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10457 -555.10457 Loop time of 84.4141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.448 hours/ns, 11.846 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 | 83.856 | 83.856 | 83.856 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038733 | 0.038733 | 0.038733 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.21552 | 0.21552 | 0.21552 | 0.0 | 0.26 Other | | 0.01902 | | | 0.02 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: 440858.0 ave 440858 max 440858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440858 Ave neighs/atom = 110.21450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973492038775, Press = 30.9873020618658 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13859.988 -13859.988 -14009.647 -14009.647 289.52613 289.52613 47858.292 47858.292 1789.3881 1789.3881 8000 -13858.608 -13858.608 -14007.995 -14007.995 289.00049 289.00049 47971.786 47971.786 -1397.5391 -1397.5391 Loop time of 80.9282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.480 hours/ns, 12.357 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 | 80.683 | 80.683 | 80.683 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038277 | 0.038277 | 0.038277 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18778 | 0.18778 | 0.18778 | 0.0 | 0.23 Other | | 0.0189 | | | 0.02 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: 444386.0 ave 444386 max 444386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444386 Ave neighs/atom = 111.09650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062142336375, Press = -12.2121029518564 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13858.608 -13858.608 -14007.995 -14007.995 289.00049 289.00049 47971.786 47971.786 -1397.5391 -1397.5391 9000 -13855.399 -13855.399 -14005.368 -14005.368 290.12677 290.12677 47901.193 47901.193 1019.3222 1019.3222 Loop time of 84.5865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.496 hours/ns, 11.822 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.34 | 84.34 | 84.34 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039101 | 0.039101 | 0.039101 | 0.0 | 0.05 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.18763 | 0.18763 | 0.18763 | 0.0 | 0.22 Other | | 0.01953 | | | 0.02 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: 438798.0 ave 438798 max 438798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438798 Ave neighs/atom = 109.69950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445855528386, Press = -2.21842419198745 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13831.937 -13831.937 -13994.099 -13994.099 313.71151 313.71151 47901.848 47901.848 2548.8763 2548.8763 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53421 310.53421 47969.812 47969.812 -35.988186 -35.988186 Loop time of 86.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.157 hours/ns, 11.499 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.689 | 86.689 | 86.689 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051878 | 0.051878 | 0.051878 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.20402 | 0.20402 | 0.20402 | 0.0 | 0.23 Other | | 0.01951 | | | 0.02 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: 442720.0 ave 442720 max 442720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442720 Ave neighs/atom = 110.68000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.656547844449, Press = 1.43518503971338 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53421 310.53421 47969.812 47969.812 -35.988186 -35.988186 11000 -13834.685 -13834.685 -13995.175 -13995.175 310.48053 310.48053 48005.272 48005.272 -661.75464 -661.75464 Loop time of 85.2511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.681 hours/ns, 11.730 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.004 | 85.004 | 85.004 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040896 | 0.040896 | 0.040896 | 0.0 | 0.05 Output | 5.4e-05 | 5.4e-05 | 5.4e-05 | 0.0 | 0.00 Modify | 0.18674 | 0.18674 | 0.18674 | 0.0 | 0.22 Other | | 0.01921 | | | 0.02 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: 440382.0 ave 440382 max 440382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440382 Ave neighs/atom = 110.09550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.703433767135, Press = -4.67224659934425 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13834.685 -13834.685 -13995.175 -13995.175 310.48053 310.48053 48005.272 48005.272 -661.75464 -661.75464 12000 -13835.919 -13835.919 -13997.005 -13997.005 311.63213 311.63213 47956.231 47956.231 524.93758 524.93758 Loop time of 82.6188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.950 hours/ns, 12.104 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.326 | 82.326 | 82.326 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068377 | 0.068377 | 0.068377 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20577 | 0.20577 | 0.20577 | 0.0 | 0.25 Other | | 0.01913 | | | 0.02 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: 439726.0 ave 439726 max 439726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439726 Ave neighs/atom = 109.93150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382124326176, Press = -4.99843557297811 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13835.919 -13835.919 -13997.005 -13997.005 311.63213 311.63213 47956.231 47956.231 524.93758 524.93758 13000 -13837.7 -13837.7 -13999.173 -13999.173 312.3806 312.3806 47966.824 47966.824 40.010047 40.010047 Loop time of 84.853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.570 hours/ns, 11.785 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 | 84.507 | 84.507 | 84.507 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059079 | 0.059079 | 0.059079 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.22748 | 0.22748 | 0.22748 | 0.0 | 0.27 Other | | 0.05929 | | | 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: 441046.0 ave 441046 max 441046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441046 Ave neighs/atom = 110.26150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374897036218, Press = 1.02737287617815 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13837.7 -13837.7 -13999.173 -13999.173 312.3806 312.3806 47966.824 47966.824 40.010047 40.010047 14000 -13835.672 -13835.672 -13995.554 -13995.554 309.3022 309.3022 48020.542 48020.542 -1005.1784 -1005.1784 Loop time of 85.647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.791 hours/ns, 11.676 timesteps/s 8.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.647 | 84.647 | 84.647 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039505 | 0.039505 | 0.039505 | 0.0 | 0.05 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.20672 | 0.20672 | 0.20672 | 0.0 | 0.24 Other | | 0.01942 | | | 0.02 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: 437652.0 ave 437652 max 437652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437652 Ave neighs/atom = 109.41300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88309897643, Press = -5.27110950351429 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.125 -13815.125 -13986.631 -13986.631 331.78888 331.78888 47990.607 47990.607 1019.6147 1019.6147 15000 -13817.643 -13817.643 -13988.021 -13988.021 329.6087 329.6087 47947.634 47947.634 2091.2954 2091.2954 Loop time of 88.0282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.452 hours/ns, 11.360 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.718 | 87.718 | 87.718 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081103 | 0.081103 | 0.081103 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18924 | 0.18924 | 0.18924 | 0.0 | 0.21 Other | | 0.03964 | | | 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: 439640.0 ave 439640 max 439640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439640 Ave neighs/atom = 109.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945227801253, Press = -1.07041324113689 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13817.643 -13817.643 -13988.021 -13988.021 329.6087 329.6087 47947.634 47947.634 2091.2954 2091.2954 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10904 340.10904 47978.936 47978.936 881.49832 881.49832 Loop time of 87.5294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.314 hours/ns, 11.425 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.24 | 87.24 | 87.24 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039579 | 0.039579 | 0.039579 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.22996 | 0.22996 | 0.22996 | 0.0 | 0.26 Other | | 0.01947 | | | 0.02 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: 441290.0 ave 441290 max 441290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441290 Ave neighs/atom = 110.32250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165284443672, Press = 3.03283166895356 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10904 340.10904 47978.936 47978.936 881.49832 881.49832 17000 -13811.87 -13811.87 -13984.857 -13984.857 334.65398 334.65398 48029.179 48029.179 203.7247 203.7247 Loop time of 84.3261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.424 hours/ns, 11.859 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.069 | 84.069 | 84.069 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03919 | 0.03919 | 0.03919 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.17833 | 0.17833 | 0.17833 | 0.0 | 0.21 Other | | 0.03945 | | | 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: 440506.0 ave 440506 max 440506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440506 Ave neighs/atom = 110.12650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218422868081, Press = 3.24641692245905 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.87 -13811.87 -13984.857 -13984.857 334.65398 334.65398 48029.179 48029.179 203.7247 203.7247 18000 -13816.818 -13816.818 -13989.721 -13989.721 334.4924 334.4924 48041.641 48041.641 -733.90722 -733.90722 Loop time of 84.6141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.504 hours/ns, 11.818 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.32 | 84.32 | 84.32 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059282 | 0.059282 | 0.059282 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.21561 | 0.21561 | 0.21561 | 0.0 | 0.25 Other | | 0.01948 | | | 0.02 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: 438484.0 ave 438484 max 438484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438484 Ave neighs/atom = 109.62100 Neighbor list builds = 0 Dangerous builds = 0 flag: Tem = 253.362323541585, Press = -0.468583567339747 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13898.596 -13898.596 -14028.937 -14028.937 252.15322 252.15322 47834.305 47834.305 -220.67182 -220.67182 19000 -13898.539 -13898.539 -14026.536 -14026.536 247.61772 247.61772 47827.109 47827.109 206.96766 206.96766 Loop time of 84.7242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.534 hours/ns, 11.803 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.469 | 84.469 | 84.469 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049292 | 0.049292 | 0.049292 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18716 | 0.18716 | 0.18716 | 0.0 | 0.22 Other | | 0.0191 | | | 0.02 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: 445712.0 ave 445712 max 445712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445712 Ave neighs/atom = 111.42800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.298294781959, Press = 0.714245453881966 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13898.539 -13898.539 -14026.536 -14026.536 247.61772 247.61772 47827.109 47827.109 206.96766 206.96766 20000 -13898.517 -13898.517 -14028.402 -14028.402 251.27134 251.27134 47831.064 47831.064 -73.450815 -73.450815 Loop time of 90.1477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.041 hours/ns, 11.093 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.861 | 89.861 | 89.861 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038919 | 0.038919 | 0.038919 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20896 | 0.20896 | 0.20896 | 0.0 | 0.23 Other | | 0.03914 | | | 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: 445776.0 ave 445776 max 445776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445776 Ave neighs/atom = 111.44400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.287863675896, Press = 0.375854344262078 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13898.517 -13898.517 -14028.402 -14028.402 251.27134 251.27134 47831.064 47831.064 -73.450815 -73.450815 21000 -13896.015 -13896.015 -14026.901 -14026.901 253.2087.49874 47885.926 47885.926 -308.29373 -308.29373 Loop time of 85.0219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.617 hours/ns, 11.762 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.79 | 84.79 | 84.79 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045341 | 0.045341 | 0.045341 | 0.0 | 0.05 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 0.20 Other | | 0.01895 | | | 0.02 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: 446962.0 ave 446962 max 446962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446962 Ave neighs/atom = 111.74050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.318168685976, Press = -1.96266589186665 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13877.937 -13877.937 -14019.828 -14019.828 274.49874 274.49874 47885.926 47885.926 -308.29373 -308.29373 22000 -13871.594 -13871.594 -14015.363 -14015.363 278.131 278.131 47937.857 47937.857 -1380.7193 -1380.7193 Loop time of 77.4396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.511 hours/ns, 12.913 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.212 | 77.212 | 77.212 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0389 | 0.0389 | 0.0389 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 0.22 Other | | 0.02091 | | | 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: 444026.0 ave 444026 max 444026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444026 Ave neighs/atom = 111.00650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330013220221, Press = 3.18492900472799 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13871.594 -13871.594 -14015.363 -14015.363 278.131 278.131 47937.857 47937.857 -1380.7193 -1380.7193 23000 -13879.369 -13879.369 -14017.594 -14017.594 267.40566 267.40566 47845.711 47845.711 978.44261 978.44261 Loop time of 79.2173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.005 hours/ns, 12.624 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.933 | 78.933 | 78.933 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038918 | 0.038918 | 0.038918 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.22652 | 0.22652 | 0.22652 | 0.0 | 0.29 Other | | 0.01924 | | | 0.02 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: 441634.0 ave 441634 max 441634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441634 Ave neighs/atom = 110.40850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.394597968829, Press = 2.64490701499959 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13879.369 -13879.369 -14017.594 -14017.594 267.40566 267.40566 47845.711 47845.711 978.44261 978.44261 24000 -13873.86 -13873.86 -14017.551 -14017.551 277.98004 277.98004 47878.972 47878.972 152.93074 152.93074 Loop time of 78.2587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.739 hours/ns, 12.778 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.013 | 78.013 | 78.013 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039334 | 0.039334 | 0.039334 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18692 | 0.18692 | 0.18692 | 0.0 | 0.24 Other | | 0.01912 | | | 0.02 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: 445318.0 ave 445318 max 445318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445318 Ave neighs/atom = 111.32950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433329156423, Press = 0.828395918597655 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13873.86 -13873.86 -14017.551 -14017.551 277.98004 277.98004 47878.972 47878.972 152.93074 152.93074 25000 -13878.094 -13878.094 -14016.852 -14016.852 268.43782 268.43782 47901.768 47901.768 -532.73325 -532.73325 Loop time of 76.0105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.114 hours/ns, 13.156 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.768 | 75.768 | 75.768 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056047 | 0.056047 | 0.056047 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1676 | 0.1676 | 0.1676 | 0.0 | 0.22 Other | | 0.0191 | | | 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: 447036.0 ave 447036 max 447036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447036 Ave neighs/atom = 111.75900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393882530143, Press = -2.13851966346288 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13899.303 -13899.303 -14029.587 -14029.587 252.04318 252.04318 47762.662 47762.662 1851.1634 1851.1634 26000 -13897.879 -13897.879 -14029.059 -14029.059 253.77652 253.77652 47804.365 47804.365 556.68655 556.68655 Loop time of 71.9714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 19.992 hours/ns, 13.894 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.748 | 71.748 | 71.748 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038483 | 0.038483 | 0.038483 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.23 Other | | 0.01933 | | | 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: 448698.0 ave 448698 max 448698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448698 Ave neighs/atom = 112.17450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.455627535304, Press = -3.05221732512173 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13897.879 -13897.879 -14029.059 -14029.059 253.77652 253.77652 47804.365 47804.365 556.68655 556.68655 27000 -13896.043 -13896.043 -14029.078 -14029.078 257.36459 257.36459 47838.417 47838.417 -303.9775 -303.9775 Loop time of 68.4371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.010 hours/ns, 14.612 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 | 68.214 | 68.214 | 68.214 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038461 | 0.038461 | 0.038461 | 0.0 | 0.06 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16518 | 0.16518 | 0.16518 | 0.0 | 0.24 Other | | 0.01893 | | | 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: 446736.0 ave 446736 max 446736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446736 Ave neighs/atom = 111.68400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.461500228712, Press = -0.944509509479242 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13893875.221 -14015.399 -14015.399 271.18345 271.18345 47810.05 47810.05 2277.5676 2277.5676 28000 -13877.679 -13877.679 -14017.974 -14017.974 271.4108 271.4108 47903.119 47903.119 -599.8918 -599.8918 Loop time of 68.6206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.061 hours/ns, 14.573 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 | 68.399 | 68.399 | 68.399 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038143 | 0.038143 | 0.038143 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.24 Other | | 0.0189 | | | 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: 446118.0 ave 446118 max 446118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446118 Ave neighs/atom = 111.52950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.537162145178, Press = -0.411205595979188 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13877.679 -13877.679 -14017.974 -14017.974 271.4108 271.4108 47903.119 47903.119 -599.8918 -599.8918 29000 -13874.439 -13874.439 -14016.595 -14016.595 275.01082 275.01082 47898.462 47898.462 -412.37427 -412.37427 Loop time of 69.1127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.198 hours/ns, 14.469 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 | 68.889 | 68.889 | 68.889 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038573 | 0.038573 | 0.038573 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.24 Other | | 0.01888 | | | 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: 442956.0 ave 442956 max 442956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442956 Ave neighs/atom = 110.73900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.551471617074, Press = 2.3539246175615 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13874.439 -13874.439 -14016.595 -14016.595 275.01082 275.01082 47898.462 47898.462 -412.37427 -412.37427 30000 -13877.533 -13877.533 -14018.806 -14018.806 273.30369 273.30369 47848.229 47848.229 797.89419 797.89419 Loop time of 68.1483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.930 hours/ns, 14.674 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 | 67.925 | 67.925 | 67.925 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038846 | 0.038846 | 0.038846 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16576 | 0.16576 | 0.16576 | 0.0 | 0.24 Other | | 0.01895 | | | 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: 443144.0 ave 443144 max 443144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443144 Ave neighs/atom = 110.78600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.524091589732, Press = 1.59152019265705 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13877.533 -13877.533 -14018.806 -14018.806 273.30369 273.30369 47848.229 47848.229 797.89419 797.89419 31000 -13872.989 -13872.989 -14013.931 -14013.931 272.66046 272.66046 47869.437 47869.437 766.43924 766.43924 Loop time of 68.8468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.124 hours/ns, 14.525 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 | 68.624 | 68.624 | 68.624 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038733 | 0.038733 | 0.038733 | 0.0 | 0.06 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.24 Other | | 0.0189 | | | 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: 444630.0 ave 444630 max 444630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444630 Ave neighs/atom = 111.15750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.53575438381, Press = 0.770876658434623 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13872.989 -13872.989 -14013.931 -14013.931 272.66046 272.66046 47869.437 47869.437 766.43924 766.43924 32000 -13879.216 -13879.216 -14016.851 -14016.851 266.26456 266.26456 47909.664 47909.664 -873.25954 -873.25954 Loop time of 68.8381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.122 hours/ns, 14.527 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 | 68.614 | 68.614 | 68.614 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038556 | 0.038556 | 0.038556 | 0.0 | 0.06 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.16677 | 0.16677 | 0.16677 | 0.0 | 0.24 Other | | 0.01905 | | | 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: 444148.0 ave 444148 max 444148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444148 Ave neighs/atom = 111.03700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.564187570109, Press = -0.408830231567357 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13879.216 -13879.216 -14016.851 -14016.851 266.26456 266.26456 47909.664 47909.664 -873.25954 -873.25954 33000 -13873.798 -13873.798 -14016.453 -14016.453 275.975 275.975 47918.118 47918.118 -833.63579 -833.63579 Loop time of 68.4103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.003 hours/ns, 14.618 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 | 68.188 | 68.188 | 68.188 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038565 | 0.038565 | 0.038565 | 0.0 | 0.06 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.16511 | 0.16511 | 0.16511 | 0.0 | 0.24 Other | | 0.01879 | | | 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: 442758.0 ave 442758 max 442758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442758 Ave neighs/atom = 110.68950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.627699534258, Press = 2.34598856187658 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13873.798 -13873.798 -14016.453 -14016.453 275.975 275.975 47918.118 47918.118 -833.63579 -833.63579 34000 -13876.106 -13876.106 -14019.155 -14019.155 276.73829 276.73829 47832.256 47832.256 1316.513 1316.513 Loop time of 68.6772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.077 hours/ns, 14.561 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 | 68.454 | 68.454 | 68.454 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038408 | 0.038408 | 0.038408 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16575 | 0.16575 | 0.16575 | 0.0 | 0.24 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: 442364.0 ave 442364 max 442364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442364 Ave neighs/atom = 110.59100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.629315803633, Press = 1.86347148602763 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13876.106 -13876.106 -14019.155 -14019.155 276.73829 276.73829 47832.256 47832.256 1316.513 1316.513 35000 -13881.474 -13881.474 -14021.613 -14021.613 271.10876 271.10876 47849.081 47849.081 480.35176 480.35176 Loop time of 68.9358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.149 hours/ns, 14.506 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 | 68.713 | 68.713 | 68.713 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038559 | 0.038559 | 0.038559 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16536 | 0.16536 | 0.16536 | 0.0 | 0.24 Other | | 0.01888 | | | 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: 445510.0 ave 445510 max 445510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445510 Ave neighs/atom = 111.37750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.621993234882, Press = 0.344247536945037 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13881.474 -13881.474 -14021.613 -14021.613 271.10876 271.10876 47849.081 47849.081 480.35176 480.35176 36000 -13877.841 -13877.841 -14017.126 -14017.126 269.45754 269.45754 47897.99 47897.99 -531.03914 -531.03914 Loop time of 68.9339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.148 hours/ns, 14.507 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 | 68.71 | 68.71 | 68.71 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03855 | 0.03855 | 0.03855 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16608 | 0.16608 | 0.16608 | 0.0 | 0.24 Other | | 0.0189 | | | 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: 445216.0 ave 445216 max 445216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445216 Ave neighs/atom = 111.30400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.579364003558, Press = 0.568871842031988 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13877.841 -13877.841 -14017.126 -14017.126 269.45754 269.45754 47897.99 47897.99 -531.03914 -531.03914 37000 -13878.429 -13878.429 -14018.153 -14018.153 270.30459 270.30459 47880.502 47880.502 -78.99403 -78.99403 Loop time of 68.1712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.936 hours/ns, 14.669 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 | 67.948 | 67.948 | 67.948 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038609 | 0.038609 | 0.038609 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16517 | 0.16517 | 0.16517 | 0.0 | 0.24 Other | | 0.01891 | | | 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: 443442.0 ave 443442 max 443442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443442 Ave neighs/atom = 110.86050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.512669322521, Press = 1.60402175608203 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13878.429 -13878.429 -14018.153 -14018.153 270.30459 270.30459 47880.502 47880.502 -78.99403 -78.99403 38000 -13876.028 -13876.028 -14018.004 -14018.004 274.66327 274.66327 47863.755 47863.755 509.5742 509.5742 Loop time of 68.5701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.047 hours/ns, 14.584 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 | 68.347 | 68.347 | 68.347 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038358 | 0.038358 | 0.038358 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16538 | 0.16538 | 0.16538 | 0.0 | 0.24 Other | | 0.01884 | | | 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: 443850.0 ave 443850 max 443850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443850 Ave neighs/atom = 110.96250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474204744839, Press = 0.801206686071859 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13876.028 -13876.028 -14018.004 -14018.004 274.66327 274.66327 47863.755 47863.755 509.5742 509.5742 39000 -13874.264 -13874.264 -14018.392 -14018.392 278.82634 278.82634 47881.61 47881.61 -102.11086 -102.11086 Loop time of 68.2482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.958 hours/ns, 14.652 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 | 68.026 | 68.026 | 68.026 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038487 | 0.038487 | 0.038487 | 0.0 | 0.06 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.24 Other | | 0.01869 | | | 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: 444852.0 ave 444852 max 444852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444852 Ave neighs/atom = 111.21300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.460932307798, Press = 0.779239953793093 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13874.264 -13874.264 -14018.392 -14018.392 278.82634 278.82634 47881.61 47881.61 -102.11086 -102.11086 40000 -13877.647 -13877.647 -14020.437 -14020.437 276.23714 276.23714 47881.022 47881.022 -367.16082 -367.16082 Loop time of 68.3302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.981 hours/ns, 14.635 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 | 68.103 | 68.103 | 68.103 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038186 | 0.038186 | 0.038186 | 0.0 | 0.06 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.17013 | 0.17013 | 0.17013 | 0.0 | 0.25 Other | | 0.01934 | | | 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: 444370.0 ave 444370 max 444370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444370 Ave neighs/atom = 111.09250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515953169112, Press = 1.04498153992958 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13877.647 -13877.647 -14020.437 -14020.437 276.23714 276.23714 47881.022 47881.022 -367.16082 -367.16082 41000 -13873.802 -13873.802 -14016.652 -14016.652 276.35251 276.35251 47833.26 47833.26 1477.6366 1477.6366 Loop time of 68.9647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.157 hours/ns, 14.500 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 | 68.742 | 68.742 | 68.742 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0385 | 0.0385 | 0.0385 | 0.0 | 0.06 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16547 | 0.16547 | 0.16547 | 0.0 | 0.24 Other | | 0.01876 | | | 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: 443920.0 ave 443920 max 443920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443920 Ave neighs/atom = 110.98000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.535700020961, Press = 0.985801936122277 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13873.802 -13873.802 -14016.652 -14016.652 276.35251 276.35251 47833.26 47833.26 1477.6366 1477.6366 42000 -13878.549 -13878.549 -14019.674 -14019.674 273.01572 273.01572 47894.636 47894.636 -713.97841 -713.97841 Loop time of 68.5668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.046 hours/ns, 14.584 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 | 68.345 | 68.345 | 68.345 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038258 | 0.038258 | 0.038258 | 0.0 | 0.06 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16515 | 0.16515 | 0.16515 | 0.0 | 0.24 Other | | 0.01876 | | | 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: 445628.0 ave 445628 max 445628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445628 Ave neighs/atom = 111.40700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.519008775338, Press = -1.24541617553705 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13878.549 -13878.549 -14019.674 -14019.674 273.01572 273.01572 47894.636 47894.636 -713.97841 -713.97841 43000 -13877.531 -13877.531 -14018.693 -14018.693 273.08877 273.08877 47931.73 47931.73 -1595.9941 -1595.9941 Loop time of 68.4107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.003 hours/ns, 14.618 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 | 68.189 | 68.189 | 68.189 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038192 | 0.038192 | 0.038192 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.16473 | 0.16473 | 0.16473 | 0.0 | 0.24 Other | | 0.01883 | | | 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: 443626.0 ave 443626 max 443626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443626 Ave neighs/atom = 110.90650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494608042416, Press = 1.15598594548722 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13877.531 -13877.531 -14018.693 -14018.693 273.08877 273.08877 47931.73 47931.73 -1595.9941 -1595.9941 44000 -13879.842 -13879.842 -14019.588 -14019.588 270.34736 270.34736 47847.306 47847.306 690.71689 690.71689 Loop time of 68.5408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.039 hours/ns, 14.590 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 | 68.317 | 68.317 | 68.317 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038272 | 0.038272 | 0.038272 | 0.0 | 0.06 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.16678 | 0.16678 | 0.16678 | 0.0 | 0.24 Other | | 0.01881 | | | 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: 442068.0 ave 442068 max 442068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442068 Ave neighs/atom = 110.51700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445294252366, Press = 1.54460678612366 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13879.842 -13879.842 -14019.588 -14019.588 270.34736 270.34736 47847.306 47847.306 690.71689 690.71689 45000 -13877.775 -13877.775 -14018.915 -14018.915 273.04427 273.04427 47856.988 47856.988 565.23905 565.23905 Loop time of 68.5011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.028 hours/ns, 14.598 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 | 68.278 | 68.278 | 68.278 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038386 | 0.038386 | 0.038386 | 0.0 | 0.06 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.24 Other | | 0.01879 | | | 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: 445262.0 ave 445262 max 445262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445262 Ave neighs/atom = 111.31550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436500534498, Press = 0.257095711420225 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13877.775 -13877.775 -14018.915 -14018.915 273.04427 273.04427 47856.988 47856.988 565.23905 565.23905 46000 -13879.01 -13879.01 -14018.912 -14018.912 270.6499 270.6499 47900.482 47900.482 -788.22802 -788.22802 Loop time of 68.439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.011 hours/ns, 14.612 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 | 68.214 | 68.214 | 68.214 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038452 | 0.038452 | 0.038452 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16823 | 0.16823 | 0.16823 | 0.0 | 0.25 Other | | 0.01866 | | | 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: 444928.0 ave 444928 max 444928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444928 Ave neighs/atom = 111.23200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382733857087, Press = 0.135991957843951 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13879.01 -13879.01 -14018.912 -14018.912 270.6499 270.6499 47900.482 47900.482 -788.22802 -788.22802 47000 -13879.642 -13879.642 -14018.801 -14018.801 269.21394 269.21394 47936.603 47936.603 -1719.2981 -1719.2981 Loop time of 68.2301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.953 hours/ns, 14.656 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 | 68.009 | 68.009 | 68.009 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038184 | 0.038184 | 0.038184 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16436 | 0.16436 | 0.16436 | 0.0 | 0.24 Other | | 0.01874 | | | 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: 443088.0 ave 443088 max 443088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443088 Ave neighs/atom = 110.77200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384012323728, Press = 2.0051325883533 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13879.642 -13879.642 -14018.801 -14018.801 269.21394 269.21394 47936.603 47936.603 -1719.2981 -1719.2981 48000 -13876.718 -13876.718 -14019.224 -14019.224 275.68888 275.68888 47803.422 47803.422 1935.1176 1935.1176 Loop time of 68.0521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.903 hours/ns, 14.695 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 | 67.827 | 67.827 | 67.827 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03828 | 0.03828 | 0.03828 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16799 | 0.16799 | 0.16799 | 0.0 | 0.25 Other | | 0.01883 | | | 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: 441940.0 ave 441940 max 441940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441940 Ave neighs/atom = 110.48500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393973923314, Press = 1.45320161748004 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13876.718 -13876.718 -14019.224 -14019.224 275.68888 275.68888 47803.422 47803.422 1935.1176 1935.1176 49000 -13880.238 -13880.238 -14021.018 -14021.018 272.34793 272.34793 47862.065 47862.065 56.784684 56.784684 Loop time of 67.7406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.817 hours/ns, 14.762 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 | 67.522 | 67.522 | 67.522 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037768 | 0.037768 | 0.037768 | 0.0 | 0.06 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.24 Other | | 0.01855 | | | 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: 446514.0 ave 446514 max 446514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446514 Ave neighs/atom = 111.62850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397048708415, Press = 0.100272586882589 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13880.238 -13880.238 -14021.018 -14021.018 272.34793 272.34793 47862.065 47862.065 56.784684 56.784684 50000 -13876.557 -13876.557 -14019.792 -14019.792 277.09768 277.09768 47899.743 47899.743 -808.35081 -808.35081 Loop time of 66.771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.547 hours/ns, 14.977 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 | 66.553 | 66.553 | 66.553 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037558 | 0.037558 | 0.037558 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16185 | 0.16185 | 0.16185 | 0.0 | 0.24 Other | | 0.01837 | | | 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: 444382.0 ave 444382 max 444382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444382 Ave neighs/atom = 111.09550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377503993202, Press = 0.50012825940995 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13876.557 -13876.557 -14019.792 -14019.792 277.09768 277.09768 47899.743 47899.743 -808.35081 -808.35081 51000 -13877.03 -13877.03 -14017.7 -14017.7 272.13626 272.13626 47885.506 47885.506 -182.82148 -182.82148 Loop time of 86.9957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.165 hours/ns, 11.495 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 | 86.737 | 86.737 | 86.737 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07471 | 0.07471 | 0.07471 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16535 | 0.16535 | 0.16535 | 0.0 | 0.19 Other | | 0.01879 | | | 0.02 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: 443562.0 ave 443562 max 443562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443562 Ave neighs/atom = 110.89050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.336052760192, Press = 0.996715559522827 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13877.03 -13877.03 -14017.7 -14017.7 272.13626 272.13626 47885.506 47885.506 -182.82148 -182.82148 52000 -13875.952 -13875.952 -14017.745 -14017.745 274.30808 274.30808 47824.865 47824.865 1589.8375 1589.8375 Loop time of 90.7867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.219 hours/ns, 11.015 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.56 | 90.56 | 90.56 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038424 | 0.038424 | 0.038424 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16901 | 0.16901 | 0.16901 | 0.0 | 0.19 Other | | 0.01885 | | | 0.02 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: 443448.0 ave 443448 max 443448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443448 Ave neighs/atom = 110.86200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.307243366302, Press = 0.960017266641971 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13875.952 -13875.952 -14017.745 -14017.745 274.30808 274.30808 47824.865 47824.865 1589.8375 1589.8375 53000 -13877.959 -13877.959 -14017.375 -14017.375 269.70874 269.70874 47858.615 47858.615 579.95607 579.95607 Loop time of 92.0404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.567 hours/ns, 10.865 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.75 | 91.75 | 91.75 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058897 | 0.058897 | 0.058897 | 0.0 | 0.06 Output | 9.17e-05 | 9.17e-05 | 9.17e-05 | 0.0 | 0.00 Modify | 0.21212 | 0.21212 | 0.21212 | 0.0 | 0.23 Other | | 0.01927 | | | 0.02 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: 446006.0 ave 446006 max 446006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446006 Ave neighs/atom = 111.50150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.271394724398, Press = -0.47962064113667 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13877.959 -13877.959 -14017.375 -14017.375 269.70874 269.70874 47858.615 47858.615 579.95607 579.95607 54000 -13879.887 -13879.887 -14021.412 -14021.412 273.79003 273.79003 47940.054 47940.054 -2141.9703 -2141.9703 Loop time of 91.3331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.370 hours/ns, 10.949 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.096 | 91.096 | 91.096 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039046 | 0.039046 | 0.039046 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.17853 | 0.17853 | 0.17853 | 0.0 | 0.20 Other | | 0.01909 | | | 0.02 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: 444460.0 ave 444460 max 444460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444460 Ave neighs/atom = 111.11500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.270766691088, Press = 0.519779504466232 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13879.887 -13879.887 -14021.412 -14021.412 273.79003 273.79003 47940.054 47940.054 -2141.9703 -2141.9703 55000 -13877.191 -13877.191 -14020.516 -14020.516 277.27105 277.27105 47863.033 47863.033 194.37409 194.37409 Loop time of 90.3962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.110 hours/ns, 11.062 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.052 | 90.052 | 90.052 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039147 | 0.039147 | 0.039147 | 0.0 | 0.04 Output | 5.75e-05 | 5.75e-05 | 5.75e-05 | 0.0 | 0.00 Modify | 0.24575 | 0.24575 | 0.24575 | 0.0 | 0.27 Other | | 0.05914 | | | 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: 441646.0 ave 441646 max 441646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441646 Ave neighs/atom = 110.41150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.272369484089, Press = 1.45932558282694 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13877.191 -13877.191 -14020.516 -14020.516 277.27105 277.27105 47863.033 47863.033 194.37409 194.37409 56000 -13877.222 -13877.222 -14018.425 -14018.425 273.16722 273.16722 47830.703 47830.703 1253.8518 1253.8518 Loop time of 91.2465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.346 hours/ns, 10.959 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.939 | 90.939 | 90.939 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038917 | 0.038917 | 0.038917 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.24955 | 0.24955 | 0.24955 | 0.0 | 0.27 Other | | 0.01873 | | | 0.02 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: 444386.0 ave 444386 max 444386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444386 Ave neighs/atom = 111.09650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.269539660069, Press = 0.365724412506515 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13877.222 -13877.222 -14018.425 -14018.425 273.16722 273.16722 47830.703 47830.703 1253.8518 1253.8518 57000 -13880.463 -13880.463 -14017.778 -14017.778 265.64494 265.64494 47913.492 47913.492 -1195.6125 -1195.6125 Loop time of 88.9545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.710 hours/ns, 11.242 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.642 | 88.642 | 88.642 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079044 | 0.079044 | 0.079044 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.21408 | 0.21408 | 0.21408 | 0.0 | 0.24 Other | | 0.01895 | | | 0.02 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: 445332.0 ave 445332 max 445332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445332 Ave neighs/atom = 111.33300 Neighbor list builds = 0 Dangerous builds = 0 47875.9511487261 LAMMPS calculation completed 1, Press = 0.532142903345895 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13896.555 -13896.555 -14031.236 -14031.236 260.54874 260.54874 47791.152 47791.152 891.07036 891.07036 58000 -13895.679 -13895.679 -14027.986 -14027.986 255.95689 255.95689 47788.55 47788.55 1266.9881 1266.9881 Loop time of 81.6682 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.686 hours/ns, 12.245 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 | 81.443 | 81.443 | 81.443 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038895 | 0.038895 | 0.038895 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16691 | 0.16691 | 0.16691 | 0.0 | 0.20 Other | | 0.01923 | | | 0.02 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: 447474.0 ave 447474 max 447474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447474 Ave neighs/atom = 111.86850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.430117572393, Press = 0.111604275540966 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13895.679 -13895.679 -14027.986 -14027.986 255.95689 255.95689 47788.55 47788.55 1266.9881 1266.9881 59000 -13898.169 -13898.169 -14030.131 -14030.131 255.28911 255.28911 47800.433 47800.433 633.23058 633.23058 Loop time of 78.0459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.679 hours/ns, 12.813 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.762 | 77.762 | 77.762 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059062 | 0.059062 | 0.059062 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.20559 | 0.20559 | 0.20559 | 0.0 | 0.26 Other | | 0.01923 | | | 0.02 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: 447762.0 ave 447762 max 447762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447762 Ave neighs/atom = 111.94050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.432189424245, Press = 0.0723508370175138 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13898.169 -13898.169 -14030.131 -14030.131 255.28911 255.28911 47800.433 47800.433 633.23058 633.23058 60000 -13896.448 -13896.448 -14028.433 -14028.433 255.33526 255.33526 47812.451 47812.451 453.71424 453.71424 Loop time of 71.636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.206 ns/day, 19.899 hours/ns, 13.959 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 | 71.392 | 71.392 | 71.392 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039223 | 0.039223 | 0.039223 | 0.0 | 0.05 Output | 7.23e-05 | 7.23e-05 | 7.23e-05 | 0.0 | 0.00 Modify | 0.1854 | 0.1854 | 0.1854 | 0.0 | 0.26 Other | | 0.01931 | | | 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: 446892.0 ave 446892 max 446892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446892 Ave neighs/atom = 111.72300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440366679287, Press = 0.110174317524447 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13896.448 -13896.448 -14028.433 -14028.433 255.33526 255.33526 47812.451 47812.451 453.71424 453.71424 61000 -13897.973 -13897.973 -14027.509 -14027.509 250.59715 250.59715 47804.942 47804.942 721.58958 721.58958 Loop time of 69.9212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.423 hours/ns, 14.302 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.697 | 69.697 | 69.697 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039656 | 0.039656 | 0.039656 | 0.0 | 0.06 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.24 Other | | 0.01901 | | | 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: 446302.0 ave 446302 max 446302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446302 Ave neighs/atom = 111.57550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440178981538, Press = -0.0526633634804416 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13897.973 -13897.973 -14027.509 -14027.509 250.59715 250.59715 47804.942 47804.942 721.58958 721.58958 62000 -13900.089 -13900.089 -14029.467 -14029.467 250.29048 250.29048 47811.457 47811.457 306.13841 306.13841 Loop time of 68.2553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.960 hours/ns, 14.651 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 | 68.03 | 68.03 | 68.03 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038334 | 0.038334 | 0.038334 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.25 Other | | 0.01898 | | | 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: 446902.0 ave 446902 max 446902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446902 Ave neighs/atom = 111.72550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440816165281, Press = -0.215018336329205 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13900.089 -13900.089 -14029.467 -14029.467 250.29048 250.29048 47811.457 47811.457 306.13841 306.13841 63000 -13895.889 -13895.889 -14028.161 -14028.161 255.88807 255.88807 47817.627 47817.627 362.84489 362.84489 Loop time of 68.5969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.055 hours/ns, 14.578 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 | 68.373 | 68.373 | 68.373 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038728 | 0.038728 | 0.038728 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16599 | 0.16599 | 0.16599 | 0.0 | 0.24 Other | | 0.01902 | | | 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: 446650.0 ave 446650 max 446650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446650 Ave neighs/atom = 111.66250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445248800688, Press = -0.641253713652756 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13895.889 -13895.889 -14028.161 -14028.161 255.88807 255.88807 47817.627 47817.627 362.84489 362.84489 64000 -13899.869 -13899.869 -14029.996 -14029.996 251.73942 251.73942 47843.344 47843.344 -638.14959 -638.14959 Loop time of 68.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.975 hours/ns, 14.639 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 | 68.088 | 68.088 | 68.088 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038137 | 0.038137 | 0.038137 | 0.0 | 0.06 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.16473 | 0.16473 | 0.16473 | 0.0 | 0.24 Other | | 0.01883 | | | 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: 446370.0 ave 446370 max 446370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446370 Ave neighs/atom = 111.59250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.461968103504, Press = -0.90622901756224 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13899.869 -13899.869 -14029.996 -14029.996 251.73942 251.73942 47843.344 47843.344 -638.14959 -638.14959 65000 -13898.213 -13898.213 -14027.792 -14027.792 250.67951 250.67951 47847.491 47847.491 -542.00966 -542.00966 Loop time of 66.6527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.296 ns/day, 18.515 hours/ns, 15.003 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 | 66.434 | 66.434 | 66.434 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03803 | 0.03803 | 0.03803 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.24 Other | | 0.01871 | | | 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: 445258.0 ave 445258 max 445258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445258 Ave neighs/atom = 111.31450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.441251484309, Press = -0.272357906771982 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13898.213 -13898.213 -14027.792 -14027.792 250.67951 250.67951 47847.491 47847.491 -542.00966 -542.00966 66000 -13900.852 -13900.852 -14031.46 -14031.46 252.67071 252.67071 47839.236 47839.236 -699.29028 -699.29028 Loop time of 64.959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.044 hours/ns, 15.394 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 | 64.741 | 64.741 | 64.741 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037245 | 0.037245 | 0.037245 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 0.25 Other | | 0.01824 | | | 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: 445080.0 ave 445080 max 445080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445080 Ave neighs/atom = 111.27000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448496235783, Press = -0.11736686045608 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13900.852 -13900.852 -14031.46 -14031.46 252.67071 252.67071 47839.236 47839.236 -699.29028 -699.29028 67000 -13897.645 -13897.645 -14030.179 -14030.179 256.3957 256.3957 47838.298 47838.298 -513.74831 -513.74831 Loop time of 65.5644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.212 hours/ns, 15.252 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 | 65.347 | 65.347 | 65.347 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03805 | 0.03805 | 0.03805 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 0.25 Other | | 0.01853 | | | 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: 445710.0 ave 445710 max 445710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445710 Ave neighs/atom = 111.42750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436245317271, Press = 0.083756634439677 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13897.645 -13897.645 -14030.179 -14030.179 256.3957 256.3957 47838.298 47838.298 -513.74831 -513.74831 68000 -13897.135 -13897.135 -14029.618 -14029.618 256.29621 256.29621 47856.08 47856.08 -915.282 -915.282 Loop time of 65.5301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.203 hours/ns, 15.260 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 | 65.314 | 65.314 | 65.314 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037067 | 0.037067 | 0.037067 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 0.25 Other | | 0.01864 | | | 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: 445860.0 ave 445860 max 445860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445860 Ave neighs/atom = 111.46500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448066380269, Press = -0.0160039161179317 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13897.135 -13897.135 -14029.618 -14029.618 256.29621 256.29621 47856.08 47856.08 -915.282 -915.282 69000 -13894.518 -13894.518 -14026.772 -14026.772 255.85441 255.85441 47849.099 47849.099 -310.91872 -310.91872 Loop time of 65.3127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.142 hours/ns, 15.311 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 | 65.097 | 65.097 | 65.097 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037081 | 0.037081 | 0.037081 | 0.0 | 0.06 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15995 | 0.15995 | 0.15995 | 0.0 | 0.24 Other | | 0.01833 | | | 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: 445326.0 ave 445326 max 445326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445326 Ave neighs/atom = 111.33150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448706099556, Press = 0.104108924920779 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13894.518 -13894.518 -14026.772 -14026.772 255.85441 255.85441 47849.099 47849.099 -310.91872 -310.91872 70000 -13900.528 -13900.528 -14031.01 -14031.01 252.4258 252.4258 47832.771 47832.771 -391.30836 -391.30836 Loop time of 64.6631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.962 hours/ns, 15.465 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 | 64.449 | 64.449 | 64.449 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03703 | 0.03703 | 0.03703 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15887 | 0.15887 | 0.15887 | 0.0 | 0.25 Other | | 0.01818 | | | 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: 445158.0 ave 445158 max 445158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445158 Ave neighs/atom = 111.28950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465555248272, Press = 0.0604179522953893 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13900.528 -13900.528 -14031.01 -14031.01 252.4258 252.4258 47832.771 47832.771 -391.30836 -391.30836 71000 -13899.86 -13899.86 -14031.009 -14031.009 253.71528 253.71528 47849.022 47849.022 -949.82332 -949.82332 Loop time of 65.2572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.127 hours/ns, 15.324 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 | 65.04 | 65.04 | 65.04 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037432 | 0.037432 | 0.037432 | 0.0 | 0.06 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.25 Other | | 0.01858 | | | 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: 446104.0 ave 446104 max 446104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446104 Ave neighs/atom = 111.52600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.453631086775, Press = 0.191106186503782 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13899.86 -13899.86 -14031.009 -14031.009 253.71528 253.71528 47849.022 47849.022 -949.82332 -949.82332 72000 -13895.956 -13895.956 -14027.726 -14027.726 254.91854 254.91854 47827.177 47827.177 103.36349 103.36349 Loop time of 65.7825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.273 hours/ns, 15.202 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 | 65.565 | 65.565 | 65.565 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037358 | 0.037358 | 0.037358 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.24 Other | | 0.01857 | | | 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: 445366.0 ave 445366 max 445366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445366 Ave neighs/atom = 111.34150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.430433779964, Press = 0.57075617810781 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13895.956 -13895.956 -14027.726 -14027.726 254.91854 254.91854 47827.177 47827.177 103.36349 103.36349 73000 -13899.5 -13899.5 -14029.202 -14029.202 250.91675 250.91675 47796.944 47796.944 731.4958 731.4958 Loop time of 65.1233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.090 hours/ns, 15.355 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 | 64.908 | 64.908 | 64.908 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037039 | 0.037039 | 0.037039 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15966 | 0.15966 | 0.15966 | 0.0 | 0.25 Other | | 0.01838 | | | 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: 446012.0 ave 446012 max 446012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446012 Ave neighs/atom = 111.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.42588706803, Press = 0.567412956078625 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13899.5 -13899.5 -14029.202 -14029.202 250.91675 250.91675 47796.944 47796.944 731.4958 731.4958 74000 -13895.548 -13895.548 -14026.969 -14026.969 254.24289 254.24289 47768.743 47768.743 1927.2925 1927.2925 Loop time of 65.3168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.144 hours/ns, 15.310 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 | 65.101 | 65.101 | 65.101 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037173 | 0.037173 | 0.037173 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15977 | 0.15977 | 0.15977 | 0.0 | 0.24 Other | | 0.01842 | | | 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: 446934.0 ave 446934 max 446934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446934 Ave neighs/atom = 111.73350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422645725829, Press = 0.465713674262238 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13895.548 -13895.548 -14026.969 -14026.969 254.24289 254.24289 47768.743 47768.743 1927.2925 1927.2925 75000 -13898.585 -13898.585 -14028.811 -14028.811 251.92977 251.92977 47731.322 47731.322 2791.8356 2791.8356 Loop time of 64.8061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 18.002 hours/ns, 15.431 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 | 64.591 | 64.591 | 64.591 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037338 | 0.037338 | 0.037338 | 0.0 | 0.06 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.25 Other | | 0.01832 | | | 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: 448366.0 ave 448366 max 448366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448366 Ave neighs/atom = 112.09150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.41519308481, Press = 0.0696405475218646 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13898.585 -13898.585 -14028.811 -14028.811 251.92977 251.92977 47731.322 47731.322 2791.8356 2791.8356 76000 -13896.28 -13896.28 -14031.022 -14031.022 260.66908 260.66908 47800.48 47800.48 602.7543 602.7543 Loop time of 65.0555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.071 hours/ns, 15.371 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 | 64.84 | 64.84 | 64.84 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037404 | 0.037404 | 0.037404 | 0.0 | 0.06 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.15948 | 0.15948 | 0.15948 | 0.0 | 0.25 Other | | 0.0184 | | | 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: 449666.0 ave 449666 max 449666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449666 Ave neighs/atom = 112.41650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410921250213, Press = -0.240806161115019 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13896.28 -13896.28 -14031.022 -14031.022 260.66908 260.66908 47800.48 47800.48 602.7543 602.7543 77000 -13899.921 -13899.921 -14029.676 -14029.676 251.01947 251.01947 47810.466 47810.466 415.7941 415.7941 Loop time of 64.9705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.047 hours/ns, 15.392 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 | 64.755 | 64.755 | 64.755 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037228 | 0.037228 | 0.037228 | 0.0 | 0.06 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.15954 | 0.15954 | 0.15954 | 0.0 | 0.25 Other | | 0.01828 | | | 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: 446834.0 ave 446834 max 446834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446834 Ave neighs/atom = 111.70850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396349682211, Press = -0.108371078897684 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13899.921 -13899.921 -14029.676 -14029.676 251.01947 251.01947 47810.466 47810.466 415.7941 415.7941 78000 -13897.467 -13897.467 -14025.804 -14025.804 248.27584 248.27584 47824.062 47824.062 419.29554 419.29554 Loop time of 64.8435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.012 hours/ns, 15.422 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 | 64.63 | 64.63 | 64.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036802 | 0.036802 | 0.036802 | 0.0 | 0.06 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.24 Other | | 0.01824 | | | 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: 447192.0 ave 447192 max 447192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447192 Ave neighs/atom = 111.79800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393519533057, Press = -0.0743088304362838 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13897.467 -13897.467 -14025.804 -14025.804 248.27584 248.27584 47824.062 47824.062 419.29554 419.29554 79000 -13895.856 -13895.856 -14027.181 -14027.181 254.05604 254.05604 47848.862 47848.862 -443.23195 -443.23195 Loop time of 65.4084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.169 hours/ns, 15.289 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 | 65.193 | 65.193 | 65.193 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03707 | 0.03707 | 0.03707 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.15964 | 0.15964 | 0.15964 | 0.0 | 0.24 Other | | 0.01824 | | | 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: 445988.0 ave 445988 max 445988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445988 Ave neighs/atom = 111.49700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.367722627801, Press = -0.210567140466413 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13895.856 -13895.856 -14027.181 -14027.181 254.05604 254.05604 47848.862 47848.862 -443.23195 -443.23195 80000 -13899.043 -13899.043 -14030.412 -14030.412 254.14138 254.14138 47883.47 47883.47 -1770.4862 -1770.4862 Loop time of 65.5565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.210 hours/ns, 15.254 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 | 65.339 | 65.339 | 65.339 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037325 | 0.037325 | 0.037325 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.16197 | 0.16197 | 0.16197 | 0.0 | 0.25 Other | | 0.01847 | | | 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: 445324.0 ave 445324 max 445324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445324 Ave neighs/atom = 111.33100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359455282331, Press = -0.57467398620461 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13899.043 -13899.043 -14030.412 -14030.412 254.14138 254.14138 47883.47 47883.47 -1770.4862 -1770.4862 81000 -13895.593 -13895.593 -14028.462 -14028.462 257.04294 257.04294 47894.908 47894.908 -1945.4051 -1945.4051 Loop time of 65.0696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.075 hours/ns, 15.368 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 | 64.855 | 64.855 | 64.855 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036952 | 0.036952 | 0.036952 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.25 Other | | 0.01821 | | | 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: 444224.0 ave 444224 max 444224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444224 Ave neighs/atom = 111.05600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.33842421056, Press = -0.249136156532874 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13895.593 -13895.593 -14028.462 -14028.462 257.04294 257.04294 47894.908 47894.908 -1945.4051 -1945.4051 82000 -13900.54 -13900.54 -14029.708 -14029.708 249.8829 249.8829 47875.821 47875.821 -1573.5466 -1573.5466 Loop time of 65.4738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.187 hours/ns, 15.273 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 | 65.255 | 65.255 | 65.255 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039524 | 0.039524 | 0.039524 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.25 Other | | 0.01845 | | | 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: 443174.0 ave 443174 max 443174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443174 Ave neighs/atom = 110.79350 Neighbor list builds = 0 Dangerous builds = 0 47826.6552176848 LAMMPS calculation completed