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 = 5.6567473 5.6567473 5.6567473 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (56.567473 56.567473 56.567473) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 181009.067255597 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30543.052 -30543.052 -30804.797 -30804.797 253.15 253.15 181009.07 181009.07 1544.5505 1544.5505 1000 -30255.709 -30255.709 -30528.353 -30528.353 263.69085 263.69085 182080.7 182080.7 546.68583 546.68583 Loop time of 69.6716 on 1 procs for 1000 steps with 8000 atoms Performance: 1.240 ns/day, 19.353 hours/ns, 14.353 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.784 | 68.784 | 68.784 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069233 | 0.069233 | 0.069233 | 0.0 | 0.10 Output | 5.69e-05 | 5.69e-05 | 5.69e-05 | 0.0 | 0.00 Modify | 0.72669 | 0.72669 | 0.72669 | 0.0 | 1.04 Other | | 0.09141 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30255.709 -30255.709 -30528.353 -30528.353 263.69085 263.69085 182080.7 182080.7 546.68583 546.68583 2000 -30284.912 -30284.912 -30550.831 -30550.831 257.18712 257.18712 182086.83 182086.83 271.80142 271.80142 Loop time of 69.5399 on 1 procs for 1000 steps with 8000 atoms Performance: 1.242 ns/day, 19.317 hours/ns, 14.380 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.605 | 68.605 | 68.605 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13526 | 0.13526 | 0.13526 | 0.0 | 0.19 Output | 5.22e-05 | 5.22e-05 | 5.22e-05 | 0.0 | 0.00 Modify | 0.63808 | 0.63808 | 0.63808 | 0.0 | 0.92 Other | | 0.1613 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30120.009 -30120.009 -30464.926 -30464.926 333.59149 333.59149 182566.89 182566.89 -221.22624 -221.22624 3000 -30100.591 -30100.591 -30447.124 -30447.124 335.15426 335.15426 182521.87 182521.87 227.86662 227.86662 Loop time of 72.4615 on 1 procs for 1000 steps with 8000 atoms Performance: 1.192 ns/day, 20.128 hours/ns, 13.800 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.777 | 71.777 | 71.777 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04557 | 0.04557 | 0.04557 | 0.0 | 0.06 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.55652 | 0.55652 | 0.55652 | 0.0 | 0.77 Other | | 0.08201 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -30100.591 -30100.591 -30447.124 -30447.124 335.15426 335.15426 182521.87 182521.87 227.86662 227.86662 4000 -30112.207 -30112.207 -30449.451 -30449.451 326.1698 326.1698 182481.38 182481.38 230.43345 230.43345 Loop time of 68.2939 on 1 procs for 1000 steps with 8000 atoms Performance: 1.265 ns/day, 18.971 hours/ns, 14.643 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.49 | 67.49 | 67.49 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093811 | 0.093811 | 0.093811 | 0.0 | 0.14 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.65888 | 0.65888 | 0.65888 | 0.0 | 0.96 Other | | 0.05133 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30112.207 -30112.207 -30449.451 -30449.451 326.1698 326.1698 182481.38 182481.38 230.43345 230.43345 5000 -30104.936 -30104.936 -30461.325 -30461.325 344.68596 344.68596 182626.5 182626.5 -169.10028 -169.10028 Loop time of 70.0412 on 1 procs for 1000 steps with 8000 atoms Performance: 1.234 ns/day, 19.456 hours/ns, 14.277 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.348 | 69.348 | 69.348 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079324 | 0.079324 | 0.079324 | 0.0 | 0.11 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.57281 | 0.57281 | 0.57281 | 0.0 | 0.82 Other | | 0.04099 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.130420267312, Press = 249.447196805913 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -30104.936 -30104.936 -30461.325 -30461.325 344.68596 344.68596 182626.5 182626.5 -169.10028 -169.10028 6000 -30106.712 -30106.712 -30452.053 -30452.053 334.00055 334.00055 182739.74 182739.74 -713.55472 -713.55472 Loop time of 68.5557 on 1 procs for 1000 steps with 8000 atoms Performance: 1.260 ns/day, 19.043 hours/ns, 14.587 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.669 | 67.669 | 67.669 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088741 | 0.088741 | 0.088741 | 0.0 | 0.13 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.72657 | 0.72657 | 0.72657 | 0.0 | 1.06 Other | | 0.07107 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957995890694, Press = -7.79155160514991 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -30106.712 -30106.712 -30452.053 -30452.053 334.00055 334.00055 182739.74 182739.74 -713.55472 -713.55472 7000 -30108.505 -30108.505 -30461.419 -30461.419 341.32584 341.32584 182402.6 182402.6 398.36393 398.36393 Loop time of 72.2846 on 1 procs for 1000 steps with 8000 atoms Performance: 1.195 ns/day, 20.079 hours/ns, 13.834 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.427 | 71.427 | 71.427 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061417 | 0.061417 | 0.061417 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.71281 | 0.71281 | 0.71281 | 0.0 | 0.99 Other | | 0.08315 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 223998.0 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 27.999750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.278847211973, Press = -4.62148281094235 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -30108.505 -30108.505 -30461.419 -30461.419 341.32584 341.32584 182402.6 182402.6 398.36393 398.36393 8000 -30103.369 -30103.369 -30451.167 -30451.167 336.37736 336.37736 182456.9 182456.9 402.66281 402.66281 Loop time of 81.3074 on 1 procs for 1000 steps with 8000 atoms Performance: 1.063 ns/day, 22.585 hours/ns, 12.299 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.317 | 80.317 | 80.317 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06028 | 0.06028 | 0.06028 | 0.0 | 0.07 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.8589 | 0.8589 | 0.8589 | 0.0 | 1.06 Other | | 0.07085 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.14591927143, Press = 7.69356418910277 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -30103.369 -30103.369 -30451.167 -30451.167 336.37736 336.37736 182456.9 182456.9 402.66281 402.66281 9000 -30112.17 -30112.17 -30453.732 -30453.732 330.34672 330.34672 182588.03 182588.03 -206.36986 -206.36986 Loop time of 78.8542 on 1 procs for 1000 steps with 8000 atoms Performance: 1.096 ns/day, 21.904 hours/ns, 12.682 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.811 | 77.811 | 77.811 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069771 | 0.069771 | 0.069771 | 0.0 | 0.09 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.8622 | 0.8622 | 0.8622 | 0.0 | 1.09 Other | | 0.1107 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.174090244431, Press = 4.35806299363826 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -30112.17 -30112.17 -30453.732 -30453.732 330.34672 330.34672 182588.03 182588.03 -206.36986 -206.36986 10000 -30106.275 -30106.275 -30448.577 -30448.577 331.06244 331.06244 182602.07 182602.07 -142.34009 -142.34009 Loop time of 78.2801 on 1 procs for 1000 steps with 8000 atoms Performance: 1.104 ns/day, 21.744 hours/ns, 12.775 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.338 | 77.338 | 77.338 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.18 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.72158 | 0.72158 | 0.72158 | 0.0 | 0.92 Other | | 0.08112 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153165489851, Press = 1.31387791248904 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -30106.275 -30106.275 -30448.577 -30448.577 331.06244 331.06244 182602.07 182602.07 -142.34009 -142.34009 11000 -30107.194 -30107.194 -30446.113 -30446.113 327.78977 327.78977 182426.89 182426.89 497.80641 497.80641 Loop time of 76.9235 on 1 procs for 1000 steps with 8000 atoms Performance: 1.123 ns/day, 21.368 hours/ns, 13.000 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.063 | 76.063 | 76.063 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039384 | 0.039384 | 0.039384 | 0.0 | 0.05 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.72931 | 0.72931 | 0.72931 | 0.0 | 0.95 Other | | 0.09149 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.322946396514, Press = 2.13924726730504 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -30107.194 -30107.194 -30446.113 -30446.113 327.78977 327.78977 182426.89 182426.89 497.80641 497.80641 12000 -30106.726 -30106.726 -30448.982 -30448.982 331.01706 331.01706 182471.09 182471.09 376.45742 376.45742 Loop time of 75.7988 on 1 procs for 1000 steps with 8000 atoms Performance: 1.140 ns/day, 21.055 hours/ns, 13.193 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.837 | 74.837 | 74.837 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059833 | 0.059833 | 0.059833 | 0.0 | 0.08 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.831 | 0.831 | 0.831 | 0.0 | 1.10 Other | | 0.07107 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272827011216, Press = 3.71241988125194 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -30106.726 -30106.726 -30448.982 -30448.982 331.01706 331.01706 182471.09 182471.09 376.45742 376.45742 13000 -30110.235 -30110.235 -30453.277 -30453.277 331.7773 331.7773 182625.14 182625.14 -359.20496 -359.20496 Loop time of 75.7464 on 1 procs for 1000 steps with 8000 atoms Performance: 1.141 ns/day, 21.041 hours/ns, 13.202 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.977 | 74.977 | 74.977 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.15 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.60472 | 0.60472 | 0.60472 | 0.0 | 0.80 Other | | 0.05363 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.161018496978, Press = 1.89206368534358 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -30110.235 -30110.235 -30453.277 -30453.277 331.7773 331.7773 182625.14 182625.14 -359.20496 -359.20496 14000 -30109.654 -30109.654 -30453.955 -30453.955 332.99533 332.99533 182574.66 182574.66 -141.17145 -141.17145 Loop time of 74.8821 on 1 procs for 1000 steps with 8000 atoms Performance: 1.154 ns/day, 20.801 hoururs/ns, 13.055 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.712 | 75.712 | 75.712 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069057 | 0.069057 | 0.069057 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.71938 | 0.71938 | 0.71938 | 0.0 | 0.94 Other | | 0.1009 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.347740236711, Press = 1.29721491604161 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -30191.34 -30191.34 -30489.308 -30489.308 288.1838 288.1838 182398.75 182398.75 -101.71133 -101.71133 15000 -30198.091 -30198.091 -30494.618 -30494.618 286.79022 286.79022 182223.49 182223.49 488.92951 488.92951 Loop time of 73.9037 on 1 procs for 1000 steps with 8000 atoms Performance: 1.169 ns/day, 20.529 hours/ns, 13.531 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.935 | 72.935 | 72.935 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.17 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.79422 | 0.79422 | 0.79422 | 0.0 | 1.07 Other | | 0.05083 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.316745781782, Press = 0.339498194634642 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -30198.091 -30198.091 -30494.618 -30494.618 286.79022 286.79022 182223.49 182223.49 488.92951 488.92951 16000 -30182.333 -30182.333 -30494.372 -30494.372 301.79268 301.79268 182417.6 182417.6 -68.259539 -68.259539 Loop time of 74.328 on 1 procs for 1000 steps with 8000 atoms Performance: 1.162 ns/day, 20.647 hours/ns, 13.454 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.508 | 73.508 | 73.508 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059373 | 0.059373 | 0.059373 | 0.0 | 0.08 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.68986 | 0.68986 | 0.68986 | 0.0 | 0.93 Other | | 0.07089 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.327405541932, Press = 0.250719374872377 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -30182.333 -30182.333 -30494.372 -30494.372 301.79268 301.79268 182417.6 182417.6 -68.259539 -68.259539 17000 -30192.536 -30192.536 -30495.386 -30495.386 292.90491 292.90491 182277.75 182277.75 298.73195 298.73195 Loop time of 67.4107 on 1 procs for 1000 steps with 8000 atoms Performance: 1.282 ns/day, 18.725 hours/ns, 14.834 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.573 | 66.573 | 66.573 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059164 | 0.059164 | 0.059164 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.74797 | 0.74797 | 0.74797 | 0.0 | 1.11 Other | | 0.03066 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.446929601276, Press = 1.58814754408502 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -30192.536 -30192.536 -30495.386 -30495.386 292.90491 292.90491 182277.75 182277.75 298.73195 298.73195 18000 -30196.277 -30196.277 -30503.741 -30503.741 297.36776 297.36776 182377.26 182377.26 -144.22204 -144.22204 Loop time of 66.5289 on 1 procs for 1000 steps with 8000 atoms Performance: 1.299 ns/day, 18.480 hours/ns, 15.031 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.691 | 65.691 | 65.691 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049348 | 0.049348 | 0.049348 | 0.0 | 0.07 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.72969 | 0.72969 | 0.72969 | 0.0 | 1.10 Other | | 0.05842 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366864605259, Press = -2.19011761535802 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -30196.277 -30196.277 -30503.741 -30503.741 297.36776 297.36776 182377.26 182377.26 -144.22204 -144.22204 19000 -30197.477 -30197.477 -30493.4 -30493.4 286.20544 286.20544 182478.25 182478.25 -535.76474 -535.76474 Loop time of 61.4779 on 1 procs for 1000 steps with 8000 atoms Performance: 1.405 ns/day, 17.077 hours/ns, 16.266 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.709 | 60.709 | 60.709 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088975 | 0.088975 | 0.088975 | 0.0 | 0.14 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.62942 | 0.62942 | 0.62942 | 0.0 | 1.02 Other | | 0.05056 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.352728499906, Press = 1.20483448464745 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -30197.477 -30197.477 -30493.4 -30493.4 286.20544 286.20544 182478.25 182478.25 -535.76474 -535.76474 20000 -30195.578 -30195.578 -30495.578 -30495.578 290.14919 290.14919 182219.61 182219.61 574.50411 574.50411 Loop time of 54.8851 on 1 procs for 1000 steps with 8000 atoms Performance: 1.574 ns/day, 15.246 hours/ns, 18.220 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.224 | 54.224 | 54.224 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069781 | 0.069781 | 0.069781 | 0.0 | 0.13 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.53999 | 0.53999 | 0.53999 | 0.0 | 0.98 Other | | 0.05087 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.327167964745, Press = 0.408186726243816 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -30195.578 -30195.578 -30495.578 -30495.578 290.14919 290.14919 182219.61 182219.61 574.50411 574.50411 21000 -30189.123 -30189.123 -30494.1 -30539.091 253.26399 253.26399 182236.6 182236.6 -252.13113 -252.13113 Loop time of 58.8205 on 1 procs for 1000 steps with 8000 atoms Performance: 1.469 ns/day, 16.339 hours/ns, 17.001 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.178 | 58.178 | 58.178 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058038 | 0.058038 | 0.058038 | 0.0 | 0.10 Output | 6.99e-05 | 6.99e-05 | 6.99e-05 | 0.0 | 0.00 Modify | 0.53449 | 0.53449 | 0.53449 | 0.0 | 0.91 Other | | 0.05024 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.182341496908, Press = 0.450205028519057 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -30277.228 -30277.228 -30539.091 -30539.091 253.26399 253.26399 182236.6 182236.6 -252.13113 -252.13113 22000 -30278.102 -30278.102 -30537.946 -30537.946 251.31123 251.31123 182227.22 182227.22 -241.01155 -241.01155 Loop time of 56.1176 on 1 procs for 1000 steps with 8000 atoms Performance: 1.540 ns/day, 15.588 hours/ns, 17.820 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.541 | 55.541 | 55.541 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078794 | 0.078794 | 0.078794 | 0.0 | 0.14 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.46711 | 0.46711 | 0.46711 | 0.0 | 0.83 Other | | 0.0307 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166087063662, Press = 0.356320385409386 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -30278.102 -30278.102 -30537.946 -30537.946 251.31123 251.31123 182227.22 182227.22 -241.01155 -241.01155 23000 -30272.479 -30272.479 -30536.209 -30536.209 255.07034 255.07034 182216.07 182216.07 -113.50488 -113.50488 Loop time of 48.7844 on 1 procs for 1000 steps with 8000 atoms Performance: 1.771 ns/day, 13.551 hours/ns, 20.498 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.126 | 48.126 | 48.126 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058133 | 0.058133 | 0.058133 | 0.0 | 0.12 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.56952 | 0.56952 | 0.56952 | 0.0 | 1.17 Other | | 0.03039 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 182174.117675215 LAMMPS calculation completed