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 = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499992 40.499992 40.499992) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 66430.0845246695 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13270.806 -13270.806 -13412 -13412 273.15 273.15 66430.085 66430.085 2270.2408 2270.2408 1000 -13120.209 -13120.209 -13273.11 -13273.11 295.7962 295.7962 67143.487 67143.487 698.97396 698.97396 Loop time of 100.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.827 hours/ns, 9.982 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.962 | 99.962 | 99.962 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038811 | 0.038811 | 0.038811 | 0.0 | 0.04 Output | 5.22e-05 | 5.22e-05 | 5.22e-05 | 0.0 | 0.00 Modify | 0.15984 | 0.15984 | 0.15984 | 0.0 | 0.16 Other | | 0.01851 | | | 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13120.209 -13120.209 -13273.11 -13273.11 295.7962 295.7962 67143.487 67143.487 698.97396 698.97396 2000 -13131.608 -13131.608 -13269.741 -13269.741 267.22679 267.22679 67187.628 67187.628 81.418125 81.418125 Loop time of 104.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.947 hours/ns, 9.596 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 | 103.89 | 103.89 | 103.89 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058262 | 0.058262 | 0.058262 | 0.0 | 0.06 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.23883 | 0.23883 | 0.23883 | 0.0 | 0.23 Other | | 0.01827 | | | 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 Hisstogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323434.0 ave 323434 max 323434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323434 Ave neighs/atom = 80.858500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13090.105 -13090.105 -13246.984 -13246.984 303.49283 303.49283 67342.202 67342.202 -366.05123 -366.05123 3000 -13082.328 -13082.328 -13244.947 -13244.947 314.59767 314.59767 67346.931 67346.931 -271.70223 -271.70223 Loop time of 102.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.351 hours/ns, 9.798 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.83 | 101.83 | 101.83 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039167 | 0.039167 | 0.039167 | 0.0 | 0.04 Output | 5.1e-05 | 5.1e-05 | 5.1e-05 | 0.0 | 0.00 Modify | 0.17969 | 0.17969 | 0.17969 | 0.0 | 0.18 Other | | 0.01868 | | | 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: 323234.0 ave 323234 max 323234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323234 Ave neighs/atom = 80.808500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13082.328 -13082.328 -13244.947 -13244.947 314.59767 314.59767 67346.931 67346.931 -271.70223 -271.70223 4000 -13086.602 -13086.602 -13251.071 -13251.071 318.17671 318.17671 67305.067 67305.067 0.22405953 0.22405953 Loop time of 105.906 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.418 hours/ns, 9.442 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.63 | 105.63 | 105.63 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07908 | 0.07908 | 0.07908 | 0.0 | 0.07 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.18084 | 0.18084 | 0.18084 | 0.0 | 0.17 Other | | 0.01855 | | | 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: 323184.0 ave 323184 max 323184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323184 Ave neighs/atom = 80.796000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13086.602 -13086.602 -13251.071 -13251.071 318.17671 279.09093 67248.769 67248.769 -647.19747 -647.19747 5000 -13128.092 -13128.092 -13268.48 -13268.48 271.59187 271.59187 67212.832 67212.832 -118.44445 -118.44445 Loop time of 101.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.071 hours/ns, 9.895 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.8 | 100.8 | 100.8 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058492 | 0.058492 | 0.058492 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17777 | 0.17777 | 0.17777 | 0.0 | 0.18 Other | | 0.01839 | | | 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: 323290.0 ave 323290 max 323290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323290 Ave neighs/atom = 80.822500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.339515544425, Press = -308.789390949154 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13128.092 -13128.092 -13268.48 -13268.48 271.59187 271.59187 67212.832 67212.832 -118.44445 -118.44445 6000 -13125.524 -13125.524 -13265.723 -13265.723 271.22486 271.22486 67163.637 67163.637 564.27592 564.27592 Loop time of 103.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.772 hours/ns, 9.654 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.3 | 103.3 | 103.3 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058071 | 0.058071 | 0.058071 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20429 | 0.20429 | 0.20429 | 0.0 | 0.20 Other | | 0.01817 | | | 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: 323438.0 ave 323438 max 323438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323438 Ave neighs/atom = 80.859500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.57394966705, Press = -38.1087943000464 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13125.524 -13125.524 -13265.723 -13265.723 271.22486 271.22486 67163.637 67163.637 564.27592 564.27592 7000 -13130.443 -13130.443 -13270.033 -13270.033 270.04704 270.04704 67076.412 67076.412 1342.2378 1342.2378 Loop time of 103.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.760 hours/ns, 9.658 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.22 | 103.22 | 103.22 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058174 | 0.058174 | 0.058174 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.23829 | 0.23829 | 0.23829 | 0.0 | 0.23 Other | | 0.01841 | | | 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: 323628.0 ave 323628 max 323628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323628 Ave neighs/atom = 80.907000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.041665925837, Press = -9.90214106285151 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13130.443 -13130.443 -13270.033 -13270.033 270.04704 270.04704 67076.412 67076.412 1342.2378 1342.2378 8000 -13126.388 -13126.388 -13271.207 -13271.207 280.16147 280.16147 67120.124 67120.124 927.57183 927.57183 Loop time of 103.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.838 ns/day, 28.656 hours/ns, 9.694 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 | 102.9 | 102.9 | 102.9 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038144 | 0.038144 | 0.038144 | 0.0 | 0.04 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.20329 | 0.20329 | 0.20329 | 0.0 | 0.20 Other | | 0.01832 | | | 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: 323804.0 ave 323804 max 323804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323804 Ave neighs/atom = 80.951000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.02998998934, Press = 1.3706277779469 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13126.388 -13126.388 -13271.207 -13271.207 280.16147 280.16147 67120.124 67120.124 927.57183 927.57183 9000 -13130.783 -13130.783 -13270.525 -13270.525 270.3402 270.3402 67172.256 67172.256 240.1806 240.1806 Loop time of 100.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.872 hours/ns, 9.966 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.08 | 100.08 | 100.08 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038099 | 0.038099 | 0.038099 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18499 | 0.18499 | 0.18499 | 0.0 | 0.18 Other | | 0.03849 | | | 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 Histoogram: 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: 323002.0 ave 323002 max 323002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323002 Ave neighs/atom = 80.750500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.021019295061, Press = -0.471051993301433 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13146.656 -13146.656 -13279.082 -13279.082 256.18825 256.18825 67160.773 67160.773 -147.05245 -147.05245 10000 -13150.613 -13150.613 -13280.634 -13280.634 251.53592 251.53592 67127.496 67127.496 134.14432 134.14432 Loop time of 91.3497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.375 hours/ns, 10.947 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.086 | 91.086 | 91.086 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058033 | 0.058033 | 0.058033 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16685 | 0.16685 | 0.16685 | 0.0 | 0.18 Other | | 0.03849 | | | 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: 323636.0 ave 323636 max 323636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323636 Ave neighs/atom = 80.909000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.333749604904, Press = 2.08983916015671 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13150.613 -13150.613 -13280.634 -13280.634 251.53592 251.53592 67127.496 67127.496 134.14432 134.14432 11000 -13148.508 -13148.508 -13277.568 -13277.568 249.67585 249.67585 67151.745 67151.745 -38.733322 -38.733322 Loop time of 86.8749 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.132 hours/ns, 11.511 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.612 | 86.612 | 86.612 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041582 | 0.041582 | 0.041582 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.2032 | 0.2032 | 0.2032 | 0.0 | 0.23 Other | | 0.01821 | | | 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: 323476.0 ave 323476 max 323476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323476 Ave neighs/atom = 80.869000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.241118566678, Press = 1.64202862392644 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13148.508 -13148.508 -13277.568 -13277.568 249.67585 249.67585 67151.745 67151.745 -38.733322 -38.733322 12000 -13150.525 -13150.525 -13280.298 -13280.298 251.05444 251.05444 67133.416 67133.416 86.194673 86.194673 Loop time of 86.7243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.090 hours/ns, 11.531 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.485 | 86.485 | 86.485 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038078 | 0.038078 | 0.038078 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18313 | 0.18313 | 0.18313 | 0.0 | 0.21 Other | | 0.01835 | | | 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: 323274.0 ave 323274 max 323274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323274 Ave neighs/atom = 80.818500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239077856109, Press = 0.508348550740363 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13150.525 -13150.525 -13280.298 -13280.298 251.05444 251.05444 67133.416 67133.416 86.194673 86.194673 13000 -13147.055 -13147.055 -13278.398 -13278.398 254.09128 254.09128 67141.012 67141.012 120.71389 120.71389 Loop time of 86.4366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.010 hours/ns, 11.569 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.217 | 86.217 | 86.217 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16335 | 0.16335 | 0.16335 | 0.0 | 0.19 Other | | 0.01837 | | | 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: 323396.0 ave 323396 max 323396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323396 Ave neighs/atom = 80.849000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.323622717117, Press = 2.37312041737909 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13147.055 -13147.055 -13278.398 -13278.398 254.09128 254.09128 67141.012 67141.012 120.71389 120.71389 14000 -13150.075 -13150.075 -13281.005 -13281.005 253.29308 253.29308 67193.945 67193.945 -655.16884 -655.16884 Loop time of 85.0894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.636 hours/ns, 11.752 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.87 | 84.87 | 84.87 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037997 | 0.037997 | 0.037997 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16338 | 0.16338 | 0.16338 | 0.0 | 0.19 Other | | 0.01833 | | | 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: 323420.0 ave 323420 max 323420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323420 Ave neighs/atom = 80.855000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401070454924, Press = 0.477388344612685 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13150.075 -13150.075 -13281.005 -13281.005 253.29308 253.29308 67193.945 67193.945 -655.16884 -655.16884 15000 -13146.915 -13146.915 -13280.072 -13280.072 257.60153 257.60153 67109.312 67109.312 420.09946 420.09946 Loop time of 86.7181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.088 hours/ns, 11.532 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.498 | 86.498 | 86.498 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038009 | 0.038009 | 0.038009 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16387 | 0.16387 | 0.16387 | 0.0 | 0.19 Other | | 0.01848 | | | 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: 323252.0 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.503016784193, Press = -1.74102694176091 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13146.915 -13146.915 -13280.072 -13280.072 257.60153 257.60153 67109.312 67109.312 420.09946 420.09946 16000 -13148.475 -13148.475 -13278.506 -13278.506 251.55367 251.55367 67074.918 67074.918 842.97946 842.97946 Loop time of 84.3962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.443 hours/ns, 11.849 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.175 | 84.175 | 84.175 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037873 | 0.037873 | 0.037873 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16495 | 0.16495 | 0.16495 | 0.0 | 0.20 Other | | 0.01831 | | | 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: 323538.0 ave 323538 max 323538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323538 Ave neighs/atom = 80.884500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468885647837, Press = 3.75517119384831 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13148.475 -13148.475 -13278.506 -13278.506 251.55367 251.55367 67074.918 67074.918 842.97946 842.97946 17000 -13153.799 -13153.799 -13281.621 -13281.621 247.28195 247.28195 67224.211 67224.211 -1064.9263 -1064.9263 Loop time of 85.9129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.865 hours/ns, 11.640 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.693 | 85.693 | 85.693 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037763 | 0.037763 | 0.037763 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.164 | 0.164 | 0.164 | 0.0 | 0.19 Other | | 0.01843 | | | 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: 323766.0 ave 323766 max 323766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323766 Ave neighs/atom = 80.941500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.418081427889, Press = 1.05864031745552 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13153.799 -13153.799 -13281.621 -13281.621 247.28195 247.28195 67224.211 67224.211 -1064.9263 -1064.9263 18000 -13148.105 -13148.105 -13279.644 -13279.644 254.47135 254.47135 67131.751 67131.751 149.30898 149.30898 Loop time of 86.6663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.074 hours/ns, 11.539 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.426 | 86.426 | 86.426 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038094 | 0.038094 | 0.038094 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18426 | 0.18426 | 0.18426 | 0.0 | 0.21 Other | | 0.0183 | | | 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: 323098.0 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.774500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.271462225239, Press = -0.466146215349732 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13148.105 -13148.105 -13279.644 -13279.644 254.47135 254.47135 67131.751 67131.751 149.30898 149.30898 19000 -13149.71 -13149.71 -13278.106 -13278.106 248.39061 248.39061 67120.083 67120.083 283.64484 283.64484 Loop time of 85.7934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.831 hours/ns, 11.656 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.534 | 85.534 | 85.534 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037931 | 0.037931 | 0.037931 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.20334 | 0.20334 | 0.20334 | 0.0 | 0.24 Other | | 0.01847 | | | 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: 323482.0 ave 323482 max 323482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323482 Ave neighs/atom = 80.870500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.2513912814, Press = 1.18533155280464 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13149.71 -13149.71 -13278.106 -13278.106 248.39061 248.39061 67120.083 67120.083 283.64484 283.64484 20000 -13147.416 -13147.416 -13278.639 -13278.639 253.8583 253.8583 67181.246 67181.246 -363.01202 -363.01202 Loop time of 87.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.243 hours/ns, 11.458 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.01 | 87.01 | 87.01 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040261 | 0.040261 | 0.040261 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.20426 | 0.20426 | 0.20426 | 0.0 | 0.23 Other | | 0.01848 | | | 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: 323456.0 ave 323456 max 323456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323456 Ave neighs/atom = 80.864000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.273600404114, Press = 0.777354152473679 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13147.416 -13147.416 -13278.639 -13278.639 253.8583 253.8583 67181.246 67181.246 -363.01202 -363.01202 21000 -13147.41 -13147.41 -13280.579 -13280.579 257.62306 257.62306 67133.558 67133.558 123.16894 123.16894 Loop time of 85.5873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.774 hours/ns, 11.684 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.348 | 85.348 | 85.348 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038008 | 0.038008 | 0.038008 | 0.0 | 0.04 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.18257 | 0.18257 | 0.18257 | 0.0 | 0.21 Other | | 0.01822 | | | 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: 323478.0 ave 323478 max 323478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323478 Ave neighs/atom = 80.869500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.283162057484, Press = -1.01864927968839 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13147.41 -13147.41 -13280.579 -13280.579 257.62306 257.62306 67133.558 67133.558 123.16894 123.16894 22000 -13152.834 -13152.834 -13283.166 -13283.166 252.13663 252.13663 67043.942 67043.942 989.55869 989.55869 Loop time of 86.4034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.001 hours/ns, 11.574 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.147 | 86.147 | 86.147 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038015 | 0.038015 | 0.038015 | 0.0 | 0.04 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.19915 | 0.19915 | 0.19915 | 0.0 | 0.23 Other | | 0.01929 | | | 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: 323408.0 ave 323408 max 323408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323408 Ave neighs/atom = 80.852000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.217232883194, Press = 2.2295571560054 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13152.834 -13152.834 -13283.166 -13283.166 252.13663 252.13663 67043.942 67043.942 989.55869 989.55869 23000 -13147.525 -13147.525 -13277.859 -13277.859 252.1404 252.1404 67231.498 67231.498 -922.36407 -922.36407 Loop time of 84.3014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.417 hours/ns, 11.862 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.077 | 84.077 | 84.077 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037899 | 0.037899 | 0.037899 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.19 Other | | 0.02339 | | | 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: 323808.0 ave 323808 max 323808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323808 Ave neighs/atom = 80.952000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16974261833, Press = 1.02424049405182 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13147.525 -13147.525 -13277.859 -13277.859 252.1404 252.1404 67231.498 67231.498 -922.36407 -922.36407 24000 -13151.41 -13151.41 -13281.282 -13281.282 251.24619 251.24619 67133.576 67133.576 37.66261 37.66261 Loop time of 86.1456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.929 hours/ns, 11.608 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.893 | 85.893 | 85.893 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1956 | 0.1956 | 0.1956 | 0.0 | 0.23 Other | | 0.01871 | | | 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: 323294.0 ave 323294 max 323294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323294 Ave neighs/atom = 80.823500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.096796257533, Press = -0.669810114950827 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13151.41 -13151.41 -13281.282 -13281.282 251.24619 251.24619 67133.576 67133.576 37.66261 37.66261 25000 -13147.873 -13147.873 -13277.95 -13277.95 251.6425 251.6425 67092.323 67092.323 674.56973 674.56973 Loop time of 84.7133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.531 hours/ns, 11.805 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.491 | 84.491 | 84.491 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037793 | 0.037793 | 0.037793 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16463 | 0.16463 | 0.16463 | 0.0 | 0.19 Other | | 0.02009 | | | 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: 323546.0 ave 323546 max 323546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323546 Ave neighs/atom = 80.886500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.037671561708, Press = 0.885278685484334 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13147.873 -13147.873 -13277.95 -13277.95 251.6425 251.6425 67092.323 67092.323 674.56973 674.56973 26000 -13149.378 -13149.378 -13280.908 -13280.908 254.45305 254.45305 67168.589 67168.589 -352.70592 -352.70592 Loop time of 80.6872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.413 hours/ns, 12.394 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 | 80.47 | 80.47 | 80.47 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036228 | 0.036228 | 0.036228 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.20 Other | | 0.01833 | | | 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: 323550.0 ave 323550 max 323550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323550 Ave neighs/atom = 80.887500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.015414695939, Press = 0.801034834595249 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13149.378 -13149.378 -13280.908 -13280.908 254.45305 254.45305 67168.589 67168.589 -352.70592 -352.70592 27000 -13153.688 -13153.688 -13283.036 -13283.036 250.23394 250.23394 67127.351 67127.351 8.8562528 8.8562528 Loop time of 81.1049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.529 hours/ns, 12.330 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 | 80.887 | 80.887 | 80.887 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036559 | 0.036559 | 0.036559 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16303 | 0.16303 | 0.16303 | 0.0 | 0.20 Other | | 0.01847 | | | 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: 323388.0 ave 323388 max 323388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323388 Ave neighs/atom = 80.847000 Neighbor list builds = 0 Dangerous builds = 0 67143.7142094313 LAMMPS calculation completed -0.891828883379385 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13109.484 -13109.484 -13258.964 -13258.964 289.17979 289.17979 67290.444 67290.444 -464.09995 -464.09995 28000 -13103.117 -13103.117 -13256.063 -13256.063 295.88573 295.88573 67321.473 67321.473 -640.6188 -640.6188 Loop time of 77.4774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.522 hours/ns, 12.907 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 | 77.263 | 77.263 | 77.263 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036203 | 0.036203 | 0.036203 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15965 | 0.15965 | 0.15965 | 0.0 | 0.21 Other | | 0.01886 | | | 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: 323198.0 ave 323198 max 323198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323198 Ave neighs/atom = 80.799500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703964200579, Press = -0.516761643569816 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13103.117 -13103.117 -13256.063 -13256.063 295.88573 295.88573 67321.473 67321.473 -640.6188 -640.6188 29000 -13104.712 -13104.712 -13256.19 -13256.19 293.04318 293.04318 67347.817 67347.817 -963.69465 -963.69465 Loop time of 77.3968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.499 hours/ns, 12.920 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.184 | 77.184 | 77.184 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035721 | 0.035721 | 0.035721 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15836 | 0.15836 | 0.15836 | 0.0 | 0.20 Other | | 0.0187 | | | 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: 323118.0 ave 323118 max 323118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323118 Ave neighs/atom = 80.779500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.701442264462, Press = 0.681015902455191 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13104.712 -13104.712 -13256.19 -13256.19 293.04318 293.04318 67347.817 67347.817 -963.69465 -963.69465 30000 -13109.375 -13109.375 -13259.741 -13259.741 290.8932 290.8932 67302.534 67302.534 -626.53339 -626.53339 Loop time of 76.6617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.295 hours/ns, 13.044 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 | 76.449 | 76.449 | 76.449 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035853 | 0.035853 | 0.035853 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1577 | 0.1577 | 0.1577 | 0.0 | 0.21 Other | | 0.01881 | | | 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: 323154.0 ave 323154 max 323154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323154 Ave neighs/atom = 80.788500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693347020433, Press = 1.46668048080573 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13109.375 -13109.375 -13259.741 -13259.741 290.8932 290.8932 67302.534 67302.534 -626.53339 -626.53339 31000 -13102.192 -13102.192 -13253.463 -13253.463 292.64369 292.64369 67266.427 67266.427 166.22069 166.22069 Loop time of 77.9138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.643 hours/ns, 12.835 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 | 77.699 | 77.699 | 77.699 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03641 | 0.03641 | 0.03641 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.15983 | 0.15983 | 0.15983 | 0.0 | 0.21 Other | | 0.01887 | | | 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: 323226.0 ave 323226 max 323226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323226 Ave neighs/atom = 80.806500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.719110879853, Press = 0.719943306436864 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13102.192 -13102.192 -13253.463 -13253.463 292.64369 292.64369 67266.427 67266.427 166.22069 166.22069 32000 -13108.193 -13108.193 -13258.516 -13258.516 290.81012 290.81012 67217.008 67217.008 418.18626 418.18626 Loop time of 77.5359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.538 hours/ns, 12.897 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 | 77.321 | 77.321 | 77.321 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036208 | 0.036208 | 0.036208 | 0.0 | 0.05 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.15961 | 0.15961 | 0.15961 | 0.0 | 0.21 Other | | 0.01867 | | | 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: 323404.0 ave 323404 max 323404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323404 Ave neighs/atom = 80.851000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805994227627, Press = 0.412762338304152 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13108.193 -13108.193 -13258.516 -13258.516 290.81012 290.81012 67217.008 67217.008 418.18626 418.18626 33000 -13106.512 -13106.512 -13256.676 -13256.676 290.50222 290.50222 67196.958 67196.958 767.34069 767.34069 Loop time of 77.4537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.515 hours/ns, 12.911 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 | 77.24 | 77.24 | 77.24 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035894 | 0.035894 | 0.035894 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.21 Other | | 0.01866 | | | 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: 323388.0 ave 323388 max 323388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323388 Ave neighs/atom = 80.847000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838541122438, Press = 0.277748842671175 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13106.512 -13106.512 -13256.676 -13256.676 290.50222 290.50222 67196.958 67196.958 767.34069 767.34069 34000 -13107.99 -13107.99 -13260.525 -13260.525 295.08823 295.08823 67166.386 67166.386 967.90548 967.90548 Loop time of 76.88 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.356 hours/ns, 13.007 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.668 | 76.668 | 76.668 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03579 | 0.03579 | 0.03579 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.15744 | 0.15744 | 0.15744 | 0.0 | 0.20 Other | | 0.01855 | | | 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: 323490.0 ave 323490 max 323490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323490 Ave neighs/atom = 80.872500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860203305496, Press = -0.0708283148743738 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13107.99 -13107.99 -13260.525 -13260.525 295.08823 295.08823 67166.386 67166.386 967.90548 967.90548 35000 -13101.059 -13101.059 -13255.79 -13255.79 299.33772 299.33772 67185.895 67185.895 1054.4216 1054.4216 Loop time of 76.6485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.291 hours/ns, 13.047 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 | 76.436 | 76.436 | 76.436 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035854 | 0.035854 | 0.035854 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15797 | 0.15797 | 0.15797 | 0.0 | 0.21 Other | | 0.01866 | | | 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: 323630.0 ave 323630 max 323630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323630 Ave neighs/atom = 80.907500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905916571355, Press = -0.629707443397149 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13101.059 -13101.059 -13255.79 -13255.79 299.33772 299.33772 67185.895 67185.895 1054.4216 1054.4216 36000 -13107.664 -13107.664 -13257.279 -13257.279 289.43937 289.43937 67191.324 67191.324 805.6288 805.6288 Loop time of 77.0083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.391 hours/ns, 12.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.794 | 76.794 | 76.794 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035827 | 0.035827 | 0.035827 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.21 Other | | 0.01871 | | | 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: 323520.0 ave 323520 max 323520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323520 Ave neighs/atom = 80.880000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958792437445, Press = -0.864756221445262 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13107.664 -13107.664 -13257.279 -13257.279 289.43937 289.43937 67191.324 67191.324 805.6288 805.6288 37000 -13106.189 -13106.189 -13260.531 -13260.531 298.58535 298.58535 67241.604 67241.604 151.73405 151.73405 Loop time of 77.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.393 hours/ns, 12.984 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 | 76.802 | 76.802 | 76.802 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036047 | 0.036047 | 0.036047 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.15861 | 0.15861 | 0.15861 | 0.0 | 0.21 Other | | 0.01868 | | | 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: 323628.0 ave 323628 max 323628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323628 Ave neighs/atom = 80.907000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.010426091852, Press = -0.991169768858204 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13106.189 -13106.189 -13260.531 -13260.531 298.58535 298.58535 67241.604 67241.604 151.73405 151.73405 38000 -13103.786 -13103.786 -13257.333 -13257.333 297.04783 297.04783 67266.719 67266.719 -24.456254 -24.456254 Loop time of 77.2079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.447 hours/ns, 12.952 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 | 76.995 | 76.995 | 76.995 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036031 | 0.036031 | 0.036031 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.21 Other | | 0.01864 | | | 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: 323308.0 ave 323308 max 323308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323308 Ave neighs/atom = 80.827000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.006281672536, Press = -0.925489018717535 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13103.786 -13103.786 -13257.333 -13257.333 297.04783 297.04783 67266.719 67266.719 -24.456254 -24.456254 39000 -13108.658 -13108.658 -13260.642 -13260.642 294.02359 294.02359 67256.336 67256.336 -97.071712 -97.071712 Loop time of 77.0012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.389 hours/ns, 12.987 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 | 76.788 | 76.788 | 76.788 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036173 | 0.036173 | 0.036173 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.21 Other | | 0.01857 | | | 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: 323254.0 ave 323254 max 323254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323254 Ave neighs/atom = 80.813500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.95029137463, Press = -0.960475765245652 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13108.658 -13108.658 -13260.642 -13260.642 294.02359 294.02359 67256.336 67256.336 -97.071712 -97.071712 40000 -13105.405 -13105.405 -13257.413 -13257.413 294.06942 294.06942 67298.945 67298.945 -403.12664 -403.12664 Loop time of 76.9575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.377 hours/ns, 12.994 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 | 76.742 | 76.742 | 76.742 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035721 | 0.035721 | 0.035721 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.21 Other | | 0.01863 | | | 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: 323420.0 ave 323420 max 323420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323420 Ave neighs/atom = 80.855000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.962732457861, Press = -1.2103259084575 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13105.405 -13105.405 -13257.413 -13257.413 294.06942 294.06942 67298.945 67298.945 -403.12664 -403.12664 41000 -13101.542 -13101.542 -13253.456 -13253.456 293.88833 293.88833 67386.198 67386.198 -1220.8414 -1220.8414 Loop time of 76.5911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.275 hours/ns, 13.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.379 | 76.379 | 76.379 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035875 | 0.035875 | 0.035875 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15787 | 0.15787 | 0.15787 | 0.0 | 0.21 Other | | 0.01851 | | | 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: 323154.0 ave 323154 max 323154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323154 Ave neighs/atom = 80.788500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.989478761721, Press = -1.28201299459794 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13101.542 -13101.542 -13253.456 -13253.456 293.88833 293.88833 67386.198 67386.198 -1220.8414 -1220.8414 42000 -13106.969 -13106.969 -13255.434 -13255.434 287.21458 287.21458 67372.437 67372.437 -1217.2189 -1217.2189 Loop time of 77.1246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.423 hours/ns, 12.966 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 | 76.912 | 76.912 | 76.912 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036003 | 0.036003 | 0.036003 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15832 | 0.15832 | 0.15832 | 0.0 | 0.21 Other | | 0.01867 | | | 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: 322950.0 ave 322950 max 322950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322950 Ave neighs/atom = 80.737500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.031852968012, Press = -0.829649608579463 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13106.969 -13106.969 -13255.434 -13255.434 287.21458 287.21458 67372.437 67372.437 -1217.2189 -1217.2189 43000 -13102.751 -13102.751 -13255.494 -13255.494 295.49093 295.49093 67326.333 67326.333 -612.27046 -612.27046 Loop time of 77.5156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.532 hours/ns, 12.901 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 | 77.302 | 77.302 | 77.302 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036146 | 0.036146 | 0.036146 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.15894 | 0.15894 | 0.15894 | 0.0 | 0.21 Other | | 0.01871 | | | 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: 322960.0 ave 322960 max 322960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322960 Ave neighs/atom = 80.740000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.034566642195, Press = -0.276166997103551 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13102.751 -13102.751 -13255.494 -13255.494 295.49093 295.49093 67326.333 67326.333 -612.27046 -612.27046 44000 -13106.659 -13106.659 -13255.166 -13255.166 287.2977 287.2977 67293.301 67293.301 -314.96473 -314.96473 Loop time of 76.4013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.223 hours/ns, 13.089 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 | 76.191 | 76.191 | 76.191 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035426 | 0.035426 | 0.035426 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15682 | 0.15682 | 0.15682 | 0.0 | 0.21 Other | | 0.01849 | | | 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: 323200.0 ave 323200 max 323200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323200 Ave neighs/atom = 80.800000 Neighbor list builds = 0 Dangerous builds = 0 67259.2098600518 LAMMPS calculation completed