LAMMPS (19 Mar 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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000705004 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) Initial system volume: 65552.3549080547 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 65552.355 65552.355 2805.9804 2805.9804 1000 -13087.735 -13087.735 -13269.309 -13269.309 351.26808 351.26808 66751.741 66751.741 -1325.7405 -1325.7405 Loop time of 17.1543 on 1 procs for 1000 steps with 4000 atoms Performance: 5.037 ns/day, 4.765 hours/ns, 58.294 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.874 | 16.874 | 16.874 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051699 | 0.051699 | 0.051699 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.20861 | 0.20861 | 0.20861 | 0.0 | 1.22 Other | | 0.02045 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13087.735 -13087.735 -13269.309 -13269.309 351.26808 351.26808 66751.741 66751.741 -1325.7405 -1325.7405 2000 -13098.308 -13098.308 -13270.406 -13270.406 332.93693 332.93693 66609.427 66609.427 -0.38863769 -0.38863769 Loop time of 17.3503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.980 ns/day, 4.820 hours/ns, 57.636 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.083 | 17.083 | 17.083 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043695 | 0.043695 | 0.043695 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2066 | 0.2066 | 0.2066 | 0.0 | 1.19 Other | | 0.01732 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422404 ave 422404 max 422404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422404 Ave neighs/atom = 105.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13098.308 -13098.308 -13270.406 -13270.406 332.93693 332.93693 66609.427 66609.427 -0.38863769 -0.38863769 3000 -13095.847 -13095.847 -13269.136 -13269.136 335.23942 335.23942 66582.784 66582.784 199.24031 199.24031 Loop time of 15.1306 on 1 procs for 1000 steps with 4000 atoms Performance: 5.710 ns/day, 4.203 hours/ns, 66.091 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.927 | 14.927 | 14.927 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035794 | 0.035794 | 0.035794 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 1.00 Other | | 0.01702 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424970 ave 424970 max 424970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424970 Ave neighs/atom = 106.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13095.847 -13095.847 -13269.136 -13269.136 335.23942 335.23942 66582.784 66582.784 199.24031 199.24031 4000 -13093.312 -13093.312 -13265.616 -13265.616 333.33277 333.33277 66671.595 66671.595 -585.19016 -585.19016 Loop time of 14.3664 on 1 procs for 1000 steps with 4000 atoms Performance: 6.014 ns/day, 3.991 hours/ns, 69.607 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.151 | 14.151 | 14.151 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048575 | 0.048575 | 0.048575 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1497 | 0.1497 | 0.1497 | 0.0 | 1.04 Other | | 0.01669 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426166 ave 426166 max 426166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426166 Ave neighs/atom = 106.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13093.312 -13093.312 -13265.616 -13265.616 333.33277 333.33277 66671.595 66671.595 -585.19016 -585.19016 5000 -13099.2 -13099.2 -13268.078 -13268.078 326.70637 326.70637 66588.527 66588.527 141.22786 141.22786 Loop time of 14.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 5.960 ns/day, 4.027 hours/ns, 68.977 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.291 | 14.291 | 14.291 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035211 | 0.035211 | 0.035211 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 1.03 Other | | 0.02167 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423960 ave 423960 max 423960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423960 Ave neighs/atom = 105.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756300972045, Press = 459.047877660791 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13099.2 -13099.2 -13268.078 -13268.078 326.70637 326.70637 66588.527 66588.527 141.22786 141.22786 6000 -13092.646 -13092.646 -13267.533 -13267.533 338.33039 338.33039 66544.568 66544.568 853.97113 853.97113 Loop time of 14.3557 on 1 procs for 1000 steps with 4000 atoms Performance: 6.019 ns/day, 3.988 hours/ns, 69.659 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 | 14.138 | 14.138 | 14.138 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049055 | 0.049055 | 0.049055 | 0.0 | 0.34 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15234 | 0.15234 | 0.15234 | 0.0 | 1.06 Other | | 0.0164 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425690 ave 425690 max 425690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425690 Ave neighs/atom = 106.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898868905648, Press = 3.96823293867539 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13092.646 -13092.646 -13267.533 -13267.533 338.33039 338.33039 66544.568 66544.568 853.97113 853.97113 7000 -13099.676 -13099.676 -13268.65 -13268.65 326.89229 326.89229 66730.434 66730.434 -1515.003 -1515.003 Loop time of 14.5128 on 1 procs for 1000 steps with 4000 atoms Performance: 5.953 ns/day, 4.031 hours/ns, 68.905 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.306 | 14.306 | 14.306 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035494 | 0.035494 | 0.035494 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15456 | 0.15456 | 0.15456 | 0.0 | 1.07 Other | | 0.01669 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426458 ave 426458 max 426458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426458 Ave neighs/atom = 106.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.002396474229, Press = 4.4120051514606 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13099.676 -13099.676 -13268.65 -13268.65 326.89229 326.89229 66730.434 66730.434 -1515.003 -1515.003 8000 -13095.107 -13095.107 -13269.061 -13269.061 336.52469 336.52469 66548.878 66548.878 626.36737 626.36737 Loop time of 15.3776 on 1 procs for 1000 steps with 4000 atoms Performance: 5.619 ns/day, 4.272 hours/ns, 65.030 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.147 | 15.147 | 15.147 | 0.0 | 98.50 Neigh | 0.01162 | 0.01162 | 0.01162 | 0.0 | 0.08 Comm | 0.048758 | 0.048758 | 0.048758 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15365 | 0.15365 | 0.15365 | 0.0 | 1.00 Other | | 0.01662 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428438 ave 428438 max 428438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428438 Ave neighs/atom = 107.109 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.071067341674, Press = 19.9194850488774 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13095.107 -13095.107 -13269.061 -13269.061 336.52469 336.52469 66548.878 66548.878 626.36737 626.36737 9000 -13099.717 -13099.717 -13269.743 -13269.743 328.92656 328.92656 66584.646 66584.646 261.70391 261.70391 Loop time of 14.9956 on 1 procs for 1000 steps with 4000 atoms Performance: 5.762 ns/day, 4.165 hours/ns, 66.686 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.766 | 14.766 | 14.766 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035861 | 0.035861 | 0.035861 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17666 | 0.17666 | 0.17666 | 0.0 | 1.18 Other | | 0.01709 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426474 ave 426474 max 426474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426474 Ave neighs/atom = 106.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.505872445224, Press = -0.607342407399002 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13099.717 -13099.717 -13269.743 -13269.743 328.92656 328.92656 66584.646 66584.646 261.70391 261.70391 10000 -13095.149 -13095.149 -13270.19 -13270.19 338.62931 338.62931 66682.655 66682.655 -888.72879 -888.72879 Loop time of 14.8445 on 1 procs for 1000 steps with 4000 atoms Performance: 5.820 ns/day, 4.123 hours/ns, 67.365 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 | 14.624 | 14.624 | 14.624 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035223 | 0.035223 | 0.035223 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16875 | 0.16875 | 0.16875 | 0.0 | 1.14 Other | | 0.01663 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426094 ave 426094 max 426094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426094 Ave neighs/atom = 106.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.611385339272, Press = 6.34977497747228 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13095.149 -13095.149 -13270.19 -13270.19 338.62931 338.62931 66682.655 66682.655 -888.72879 -888.72879 11000 -13090.07 -13090.07 -13266.025 -13266.025 340.39637 340.39637 66612.541 66612.541 289.61307 289.61307 Loop time of 15.3065 on 1 procs for 1000 steps with 4000 atoms Performance: 5.645 ns/day, 4.252 hours/ns, 65.332 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.083 | 15.083 | 15.083 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034616 | 0.034616 | 0.034616 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17267 | 0.17267 | 0.17267 | 0.0 | 1.13 Other | | 0.0162 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423974 ave 423974 max 423974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423974 Ave neighs/atom = 105.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653360983837, Press = 7.23067547721436 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13090.07 -13090.07 -13266.025 -13266.025 340.39637 340.39637 66612.541 66612.541 289.61307 289.61307 12000 -13097.978 -13097.978 -13267.022 -13267.022 327.02881 327.02881 66607.256 66607.256 139.07114 139.07114 Loop time of 14.3053 on 1 procs for 1000 steps with 4000 atoms Performance: 6.040 ns/day, 3.974 hours/ns, 69.904 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.09 | 14.09 | 14.09 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035498 | 0.035498 | 0.035498 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16379 | 0.16379 | 0.16379 | 0.0 | 1.14 Other | | 0.01648 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425648 ave 425648 max 425648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425648 Ave neighs/atom = 106.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929426550438, Press = -1.95143768618705 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13097.978 -13097.978 -13267.022 -13267.022 327.02881 327.02881 66607.256 66607.256 139.07114 139.07114 13000 -13097.499 -13097.499 -13267.21 -13267.21 328.31743 328.31743 66729.498 66729.498 -1291.2916 -1291.2916 Loop time of 14.7011 on 1 procs for 1000 steps with 4000 atoms Performance: 5.877 ns/day, 4.084 hours/ns, 68.022 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.491 | 14.491 | 14.491 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03604 | 0.03604 | 0.03604 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15659 | 0.15659 | 0.15659 | 0.0 | 1.07 Other | | 0.01714 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425638 ave 425638 max 425638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425638 Ave neighs/atom = 106.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.046554263272, Press = 6.17381661067259 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13097.499 -13097.499 -13267.21 -13267.21 328.31743 328.31743 66729.498 66729.498 -1291.2916 -1291.2916 14000 -13095.22 -13095.22 -13268.368 -13268.368 334.96834 334.96834 66521.696 66521.696 1167.6383 1167.6383 Loop time of 15.2299 on 1 procs for 1000 steps with 4000 atoms Performance: 5.673 ns/day, 4.231 hours/ns, 65.660 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.994 | 14.994 | 14.994 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040074 | 0.040074 | 0.040074 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16938 | 0.16938 | 0.16938 | 0.0 | 1.11 Other | | 0.02619 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423298 ave 423298 max 423298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423298 Ave neighs/atom = 105.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812472515187, Press = 3.01830397420621 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13095.22 -13095.22 -13268.368 -13268.368 334.96834 334.96834 66521.696 66521.696 1167.6383 1167.6383 15000 -13099.196 -13099.196 -13269.857 -13269.857 330.15608 330.15608 66636.896 66636.896 -426.87785 -426.87785 Loop time of 15.2542 on 1 procs for 1000 steps with 4000 atoms Performance: 5.664 ns/day, 4.237 hours/ns, 65.556 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.012 | 15.012 | 15.012 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041271 | 0.041271 | 0.041271 | 0.0 | 0.27 Output | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.01 Modify | 0.18085 | 0.18085 | 0.18085 | 0.0 | 1.19 Other | | 0.0197 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427304 ave 427304 max 427304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427304 Ave neighs/atom = 106.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78500062138, Press = 0.649842545646488 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13099.196 -13099.196 -13269.857 -13269.857 330.15608 330.15608 66636.896 66636.896 -426.87785 -426.87785 16000 -13089.476 -13089.476 -13266.388 -13266.388 342.24731 342.24731 66677.15 66677.15 -618.10308 -618.10308 Loop time of 15.8905 on 1 procs for 1000 steps with 4000 atoms Performance: 5.437 ns/day, 4.414 hours/ns, 62.931 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.622 | 15.622 | 15.622 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038971 | 0.038971 | 0.038971 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21222 | 0.21222 | 0.21222 | 0.0 | 1.34 Other | | 0.01739 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424382 ave 424382 max 424382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424382 Ave neighs/atom = 106.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.002545066643, Press = 2.96261726360908 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13089.476 -13089.476 -13266.388 -13266.388 342.24731 342.24731 66677.15 66677.15 -618.10308 -618.10308 17000 -13097.56 -13097.56 -13268.677 -13268.677 331.03868 331.03868 66574.348 66574.348 463.0029 463.0029 Loop time of 16.3584 on 1 procs for 1000 steps with 4000 atoms Performance: 5.282 ns/day, 4.544 hours/ns, 61.131 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.109 | 16.109 | 16.109 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03521 | 0.03521 | 0.03521 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19707 | 0.19707 | 0.19707 | 0.0 | 1.20 Other | | 0.01672 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424236 ave 424236 max 424236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424236 Ave neighs/atom = 106.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.069158295561, Press = 2.69303066317596 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13097.56 -13097.56 -13268.677 -13268.677 331.03868 331.03868 66574.348 66574.348 463.0029 463.0029 18000 -13090.735 -13090.735 -13270.578 -13270.578 347.91938 347.91938 66671.151 66671.151 -626.99155 -626.99155 Loop time of 15.2963 on 1 procs for 1000 steps with 4000 atoms Performance: 5.648 ns/day, 4.249 hours/ns, 65.375 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.072 | 15.072 | 15.072 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035472 | 0.035472 | 0.035472 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17264 | 0.17264 | 0.17264 | 0.0 | 1.13 Other | | 0.01654 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426286 ave 426286 max 426286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426286 Ave neighs/atom = 106.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.211864332107, Press = 0.83239572206249 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13090.735 -13090.735 -13270.578 -13270.578 347.91938 347.91938 66671.151 66671.151 -626.99155 -626.99155 19000 -13096.115 -13096.115 -13266.486 -13266.486 329.59471 329.59471 66625.247 66625.247 -97.15301 -97.15301 Loop time of 22.0912 on 1 procs for 1000 steps with 4000 atoms Performance: 3.911 ns/day, 6.136 hours/ns, 45.267 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.776 | 21.776 | 21.776 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06665 | 0.06665 | 0.06665 | 0.0 | 0.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.21344 | 0.21344 | 0.21344 | 0.0 | 0.97 Other | | 0.03475 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423982 ave 423982 max 423982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423982 Ave neighs/atom = 105.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.219350039354, Press = 1.99540842973751 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13096.115 -13096.115 -13266.486 -13266.486 329.59471 329.59471 66625.247 66625.247 -97.15301 -97.15301 20000 -13097.606 -13097.606 -13269.685 -13269.685 332.89767 332.89767 66585.601 66585.601 202.69416 202.69416 Loop time of 17.2287 on 1 procs for 1000 steps with 4000 atoms Performance: 5.015 ns/day, 4.786 hours/ns, 58.043 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.979 | 16.979 | 16.979 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035419 | 0.035419 | 0.035419 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18387 | 0.18387 | 0.18387 | 0.0 | 1.07 Other | | 0.02986 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424974 ave 424974 max 424974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424974 Ave neighs/atom = 106.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.271702314708, Press = 1.719212187373 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13097.606 -13097.606 -13269.685 -13269.685 332.89767 332.89767 66585.601 66585.601 202.69416 202.69416 21000 -13089.613 -13089.613 -13262.73 -13262.73 334.90644 334.90644 66690.853 66690.853 -391.93238 -391.93238 Loop time of 15.4206 on 1 procs for 1000 steps with 4000 atoms Performance: 5.603 ns/day, 4.283 hours/ns, 64.848 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.191 | 15.191 | 15.191 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034368 | 0.034368 | 0.034368 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16537 | 0.16537 | 0.16537 | 0.0 | 1.07 Other | | 0.02935 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425944 ave 425944 max 425944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425944 Ave neighs/atom = 106.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.351521281497, Press = -0.154538500431547 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13089.613 -13089.613 -13262.73 -13262.73 334.90644 334.90644 66690.853 66690.853 -391.93238 -391.93238 22000 -13096.801 -13096.801 -13269.196 -13269.196 333.51003 333.51003 66637.34 66637.34 -225.81874 -225.81874 Loop time of 14.8834 on 1 procs for 1000 steps with 4000 atoms Performance: 5.805 ns/day, 4.134 hours/ns, 67.189 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.668 | 14.668 | 14.668 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035076 | 0.035076 | 0.035076 | 0.0 | 0.24 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.16342 | 0.16342 | 0.16342 | 0.0 | 1.10 Other | | 0.01656 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424380 ave 424380 max 424380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424380 Ave neighs/atom = 106.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415589885732, Press = 3.30919717797955 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13096.801 -13096.801 -13269.196 -13269.196 333.51003 333.51003 66637.34 66637.34 -225.81874 -225.81874 23000 -13092.886 -13092.886 -13266.992 -13266.992 336.82001 336.82001 66529.162 66529.162 1114.8499 1114.8499 Loop time of 14.8681 on 1 procs for 1000 steps with 4000 atoms Performance: 5.811 ns/day, 4.130 hours/ns, 67.258 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.649 | 14.649 | 14.649 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035249 | 0.035249 | 0.035249 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16768 | 0.16768 | 0.16768 | 0.0 | 1.13 Other | | 0.01662 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424908 ave 424908 max 424908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424908 Ave neighs/atom = 106.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408464217978, Press = -0.0541074830856063 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13092.886 -13092.886 -13266.992 -13266.992 336.82001 336.82001 66529.162 66529.162 1114.8499 1114.8499 24000 -13097.127 -13097.127 -13266.873 -13266.873 328.38656 328.38656 66686.102 66686.102 -722.61772 -722.61772 Loop time of 13.9694 on 1 procs for 1000 steps with 4000 atoms Performance: 6.185 ns/day, 3.880 hours/ns, 71.585 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 | 13.764 | 13.764 | 13.764 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034971 | 0.034971 | 0.034971 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 1.10 Other | | 0.01658 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427208 ave 427208 max 427208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427208 Ave neighs/atom = 106.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40946629657, Press = 0.570840771086955 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13097.127 -13097.127 -13266.873 -13266.873 328.38656 328.38656 66686.102 66686.102 -722.61772 -722.61772 25000 -13093.652 -13093.652 -13268.051 -13268.051 337.38701 337.38701 66611.332 66611.332 100.9967 100.9967 Loop time of 13.9589 on 1 procs for 1000 steps with 4000 atoms Performance: 6.190 ns/day, 3.877 hours/ns, 71.639 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.754 | 13.754 | 13.754 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035007 | 0.035007 | 0.035007 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15334 | 0.15334 | 0.15334 | 0.0 | 1.10 Other | | 0.01658 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423844 ave 423844 max 423844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423844 Ave neighs/atom = 105.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.499876689235, Press = 1.54923093206969 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13093.652 -13093.652 -13268.051 -13268.051 337.38701 337.38701 66611.332 66611.332 100.9967 100.9967 26000 -13097.922 -13097.922 -13268.713 -13268.713 330.40733 330.40733 66606.136 66606.136 87.191515 87.191515 Loop time of 14.0975 on 1 procs for 1000 steps with 4000 atoms Performance: 6.129 ns/day, 3.916 hours/ns, 70.934 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 | 13.891 | 13.891 | 13.891 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035405 | 0.035405 | 0.035405 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15459 | 0.15459 | 0.15459 | 0.0 | 1.10 Other | | 0.01678 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425342 ave 425342 max 425342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425342 Ave neighs/atom = 106.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.469396105433, Press = 1.42978703878182 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13097.922 -13097.922 -13268.713 -13268.713 330.40733 330.40733 66606.136 66606.136 87.191515 87.191515 27000 -13091.981 -13091.981 -13264.262 -13264.262 333.28931 333.28931 66640.851 66640.851 8.7456176 8.7456176 Loop time of 13.6772 on 1 procs for 1000 steps with 4000 atoms Performance: 6.317 ns/day, 3.799 hours/ns, 73.114 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 | 13.475 | 13.475 | 13.475 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034544 | 0.034544 | 0.034544 | 0.0 | 0.25 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15123 | 0.15123 | 0.15123 | 0.0 | 1.11 Other | | 0.01635 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425334 ave 425334 max 425334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425334 Ave neighs/atom = 106.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.479862817802, Press = 0.608392852913634 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13091.981 -13091.981 -13264.262 -13264.262 333.28931 333.28931 66640.851 66640.851 8.7456176 8.7456176 28000 -13098.85 -13098.85 -13271.725 -13271.725 334.43823 334.43823 66655.561 66655.561 -732.59049 -732.59049 Loop time of 13.9954 on 1 procs for 1000 steps with 4000 atoms Performance: 6.173 ns/day, 3.888 hours/ns, 71.452 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 | 13.79 | 13.79 | 13.79 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035111 | 0.035111 | 0.035111 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15415 | 0.15415 | 0.15415 | 0.0 | 1.10 Other | | 0.01659 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424912 ave 424912 max 424912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424912 Ave neighs/atom = 106.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.509067925123, Press = 0.971374446019538 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13098.85 -13098.85 -13271.725 -13271.725 334.43823 334.43823 66655.561 66655.561 -732.59049 -732.59049 29000 -13093.083 -13093.083 -13268.41 -13268.41 339.18284 339.18284 66578.813 66578.813 431.9281 431.9281 Loop time of 14.1908 on 1 procs for 1000 steps with 4000 atoms Performance: 6.088 ns/day, 3.942 hours/ns, 70.468 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 | 13.981 | 13.981 | 13.981 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035592 | 0.035592 | 0.035592 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15691 | 0.15691 | 0.15691 | 0.0 | 1.11 Other | | 0.01695 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424630 ave 424630 max 424630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424630 Ave neighs/atom = 106.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.510230902707, Press = 1.2284970337209 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13093.083 -13093.083 -13268.41 -13268.41 339.18284 339.18284 66578.813 66578.813 431.9281 431.9281 30000 -13099.283 -13099.283 -13267.645 -13267.645 325.70795 325.70795 66636.831 66636.831 -386.97153 -386.97153 Loop time of 14.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 6.107 ns/day, 3.930 hours/ns, 70.678 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 | 13.941 | 13.941 | 13.941 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035566 | 0.035566 | 0.035566 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15555 | 0.15555 | 0.15555 | 0.0 | 1.10 Other | | 0.01688 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425800 ave 425800 max 425800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425800 Ave neighs/atom = 106.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.484625514795, Press = -0.490570396739177 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13099.283 -13099.283 -13267.645 -13267.645 325.70795 325.70795 66636.831 66636.831 -386.97153 -386.97153 31000 -13093.497 -13093.497 -13265.277 -13265.277 332.31998 332.31998 66657.497 66657.497 -402.04602 -402.04602 Loop time of 13.9537 on 1 procs for 1000 steps with 4000 atoms Performance: 6.192 ns/day, 3.876 hours/ns, 71.666 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 | 13.748 | 13.748 | 13.748 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035985 | 0.035985 | 0.035985 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 1.10 Other | | 0.01666 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424630 ave 424630 max 424630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424630 Ave neighs/atom = 106.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459182591103, Press = 1.55610471789263 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13093.497 -13093.497 -13265.277 -13265.277 332.31998 332.31998 66657.497 66657.497 -402.04602 -402.04602 32000 -13097.894 -13097.894 -13267.782 -13267.782 328.6595 328.6595 66482.554 66482.554 1631.342 1631.342 Loop time of 13.9212 on 1 procs for 1000 steps with 4000 atoms Performance: 6.206 ns/day, 3.867 hours/ns, 71.833 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 | 13.717 | 13.717 | 13.717 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035047 | 0.035047 | 0.035047 | 0.0 | 0.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15302 | 0.15302 | 0.15302 | 0.0 | 1.10 Other | | 0.01656 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424490 ave 424490 max 424490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424490 Ave neighs/atom = 106.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464957489961, Press = 0.857701900476618 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13097.894 -13097.894 -13267.782 -13267.782 328.6595 328.6595 66482.554 66482.554 1631.342 1631.342 33000 -13093.791 -13093.791 -13267.283 -13267.283 335.63276 335.63276 66713.209 66713.209 -1077.4717 -1077.4717 Loop time of 13.8218 on 1 procs for 1000 steps with 4000 atoms Performance: 6.251 ns/day, 3.839 hours/ns, 72.350 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 | 13.619 | 13.619 | 13.619 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034457 | 0.034457 | 0.034457 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 1.10 Other | | 0.01624 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427980 ave 427980 max 427980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427980 Ave neighs/atom = 106.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529575989351, Press = -1.16770974732418 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13093.791 -13093.791 -13267.283 -13267.283 335.63276 335.63276 66713.209 66713.209 -1077.4717 -1077.4717 34000 -13093.335 -13093.335 -13267.988 -13267.988 337.87917 337.87917 66617.826 66617.826 -64.20149 -64.20149 Loop time of 14.1201 on 1 procs for 1000 steps with 4000 atoms Performance: 6.119 ns/day, 3.922 hours/ns, 70.821 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 | 13.913 | 13.913 | 13.913 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03545 | 0.03545 | 0.03545 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15512 | 0.15512 | 0.15512 | 0.0 | 1.10 Other | | 0.01688 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423232 ave 423232 max 423232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423232 Ave neighs/atom = 105.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.551740542776, Press = 2.57107248868889 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13093.335 -13093.335 -13267.988 -13267.988 337.87917 337.87917 66617.826 66617.826 -64.20149 -64.20149 35000 -13092.996 -13092.996 -13266.209 -13266.209 335.09293 335.09293 66581.449 66581.449 424.99262 424.99262 Loop time of 13.7852 on 1 procs for 1000 steps with 4000 atoms Performance: 6.268 ns/day, 3.829 hours/ns, 72.541 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 | 13.583 | 13.583 | 13.583 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034401 | 0.034401 | 0.034401 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15137 | 0.15137 | 0.15137 | 0.0 | 1.10 Other | | 0.0164 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425072 ave 425072 max 425072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425072 Ave neighs/atom = 106.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.595271231933, Press = 0.11859020005181 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13092.996 -13092.996 -13266.209 -13266.209 335.09293 335.09293 66581.449 66581.449 424.99262 424.99262 36000 -13095.164 -13095.164 -13269.188 -13269.188 336.66238 336.66238 66663.362 66663.362 -717.1304 -717.1304 Loop time of 13.8755 on 1 procs for 1000 steps with 4000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.070 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 | 13.67 | 13.67 | 13.67 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034862 | 0.034862 | 0.034862 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15373 | 0.15373 | 0.15373 | 0.0 | 1.11 Other | | 0.01708 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426188 ave 426188 max 426188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426188 Ave neighs/atom = 106.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562998279874, Press = 0.493667521323714 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13095.164 -13095.164 -13269.188 -13269.188 336.66238 336.66238 66663.362 66663.362 -717.1304 -717.1304 37000 -13098.31 -13098.31 -13269.429 -13269.429 331.04104 331.04104 66576.136 66576.136 280.05335 280.05335 Loop time of 14.0308 on 1 procs for 1000 steps with 4000 atoms Performance: 6.158 ns/day, 3.897 hours/ns, 71.272 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 | 13.825 | 13.825 | 13.825 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035505 | 0.035505 | 0.035505 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15342 | 0.15342 | 0.15342 | 0.0 | 1.09 Other | | 0.0168 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424124 ave 424124 max 424124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424124 Ave neighs/atom = 106.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.557928369629, Press = 1.20101647966204 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13098.31 -13098.31 -13269.429 -13269.429 331.04104 331.04104 66576.136 66576.136 280.05335 280.05335 38000 -13093.948 -13093.948 -13266.222 -13266.222 333.27705 333.27705 66557.939 66557.939 779.84561 779.84561 Loop time of 14.0861 on 1 procs for 1000 steps with 4000 atoms Performance: 6.134 ns/day, 3.913 hours/ns, 70.992 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 | 13.88 | 13.88 | 13.88 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035377 | 0.035377 | 0.035377 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15437 | 0.15437 | 0.15437 | 0.0 | 1.10 Other | | 0.01671 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426216 ave 426216 max 426216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426216 Ave neighs/atom = 106.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.552023811505, Press = -0.683723868768351 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13093.948 -13093.948 -13266.222 -13266.222 333.27705 333.27705 66557.939 66557.939 779.84561 779.84561 39000 -13096.86 -13096.86 -13267.363 -13267.363 329.85069 329.85069 66768.207 66768.207 -1973.1688 -1973.1688 Loop time of 13.979 on 1 procs for 1000 steps with 4000 atoms Performance: 6.181 ns/day, 3.883 hours/ns, 71.536 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 | 13.774 | 13.774 | 13.774 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035092 | 0.035092 | 0.035092 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1536 | 0.1536 | 0.1536 | 0.0 | 1.10 Other | | 0.0167 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426218 ave 426218 max 426218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426218 Ave neighs/atom = 106.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.571108931742, Press = 0.61866804650866 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13096.86 -13096.86 -13267.363 -13267.363 329.85069 329.85069 66768.207 66768.207 -1973.1688 -1973.1688 40000 -13099.698 -13099.698 -13270.263 -13270.263 329.96893 329.96893 66540.18 66540.18 735.21968 735.21968 Loop time of 14.2136 on 1 procs for 1000 steps with 4000 atoms Performance: 6.079 ns/day, 3.948 hours/ns, 70.355 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.005 | 14.005 | 14.005 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035799 | 0.035799 | 0.035799 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15587 | 0.15587 | 0.15587 | 0.0 | 1.10 Other | | 0.01698 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422356 ave 422356 max 422356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422356 Ave neighs/atom = 105.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.59325990703, Press = 1.19067104910073 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13099.698 -13099.698 -13270.263 -13270.263 329.96893 329.96893 66540.18 66540.18 735.21968 735.21968 41000 -13095.499 -13095.499 -13268.85 -13268.85 335.35952 335.35952 66631.02 66631.02 -145.53157 -145.53157 Loop time of 13.8768 on 1 procs for 1000 steps with 4000 atoms Performance: 6.226 ns/day, 3.855 hours/ns, 72.062 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 | 13.672 | 13.672 | 13.672 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03483 | 0.03483 | 0.03483 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1535 | 0.1535 | 0.1535 | 0.0 | 1.11 Other | | 0.01662 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426530 ave 426530 max 426530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426530 Ave neighs/atom = 106.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538729232336, Press = -0.0787124803017474 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13095.499 -13095.499 -13268.85 -13268.85 335.35952 335.35952 66631.02 66631.02 -145.53157 -145.53157 42000 -13095.502 -13095.502 -13266.186 -13266.186 330.19855 330.19855 66664.581 66664.581 -467.54738 -467.54738 Loop time of 13.8511 on 1 procs for 1000 steps with 4000 atoms Performance: 6.238 ns/day, 3.848 hours/ns, 72.197 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 | 13.646 | 13.646 | 13.646 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034928 | 0.034928 | 0.034928 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15355 | 0.15355 | 0.15355 | 0.0 | 1.11 Other | | 0.01652 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424980 ave 424980 max 424980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424980 Ave neighs/atom = 106.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550723215289, Press = 0.934483557303889 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13095.502 -13095.502 -13266.186 -13266.186 330.19855 330.19855 66664.581 66664.581 -467.54738 -467.54738 43000 -13094.363 -13094.363 -13269.246 -13269.246 338.32211 338.32211 66525.771 66525.771 1098.0109 1098.0109 Loop time of 13.8584 on 1 procs for 1000 steps with 4000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.159 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 | 13.654 | 13.654 | 13.654 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034955 | 0.034955 | 0.034955 | 0.0 | 0.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1528 | 0.1528 | 0.1528 | 0.0 | 1.10 Other | | 0.01645 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424406 ave 424406 max 424406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424406 Ave neighs/atom = 106.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.534518897148, Press = 0.910610060001793 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13094.363 -13094.363 -13269.246 -13269.246 338.32211 338.32211 66525.771 66525.771 1098.0109 1098.0109 44000 -13097.738 -13097.738 -13270.52 -13270.52 334.25818 334.25818 66655.021 66655.021 -570.4465 -570.4465 Loop time of 13.8011 on 1 procs for 1000 steps with 4000 atoms Performance: 6.260 ns/day, 3.834 hours/ns, 72.458 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 | 13.599 | 13.599 | 13.599 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 1.10 Other | | 0.01634 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427050 ave 427050 max 427050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427050 Ave neighs/atom = 106.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.543461492533, Press = -0.905374182568834 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13097.738 -13097.738 -13270.52 -13270.52 334.25818 334.25818 66655.021 66655.021 -570.4465 -570.4465 45000 -13090.108 -13090.108 -13264.67 -13264.67 337.70155 337.70155 66731.746 66731.746 -1155.6889 -1155.6889 Loop time of 14.0354 on 1 procs for 1000 steps with 4000 atoms Performance: 6.156 ns/day, 3.899 hours/ns, 71.248 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 | 13.828 | 13.828 | 13.828 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035372 | 0.035372 | 0.035372 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15469 | 0.15469 | 0.15469 | 0.0 | 1.10 Other | | 0.01691 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424188 ave 424188 max 424188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424188 Ave neighs/atom = 106.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.560755385821, Press = 2.00461965817802 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13090.108 -13090.108 -13264.67 -13264.67 337.70155 337.70155 66731.746 66731.746 -1155.6889 -1155.6889 46000 -13097.324 -13097.324 -13273.183 -13273.183 340.21003 340.21003 66531.464 66531.464 828.69609 828.69609 Loop time of 13.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 6.263 ns/day, 3.832 hours/ns, 72.490 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 | 13.593 | 13.593 | 13.593 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03482 | 0.03482 | 0.03482 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15118 | 0.15118 | 0.15118 | 0.0 | 1.10 Other | | 0.01624 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423278 ave 423278 max 423278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423278 Ave neighs/atom = 105.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.588495596088, Press = 0.559130036865223 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13097.324 -13097.324 -13273.183 -13273.183 340.21003 340.21003 66531.464 66531.464 828.69609 828.69609 47000 -13093.005 -13093.005 -13263.496 -13263.496 329.8255 329.8255 66666.163 66666.163 -256.08921 -256.08921 Loop time of 14.1327 on 1 procs for 1000 steps with 4000 atoms Performance: 6.113 ns/day, 3.926 hours/ns, 70.758 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 | 13.925 | 13.925 | 13.925 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035348 | 0.035348 | 0.035348 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15533 | 0.15533 | 0.15533 | 0.0 | 1.10 Other | | 0.01726 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426942 ave 426942 max 426942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426942 Ave neighs/atom = 106.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.610334243158, Press = 0.176304916072767 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13093.005 -13093.005 -13263.496 -13263.496 329.8255 329.8255 66666.163 66666.163 -256.08921 -256.08921 48000 -13096.743 -13096.743 -13266.752 -13266.752 328.89344 328.89344 66640.798 66640.798 -65.657769 -65.657769 Loop time of 13.7578 on 1 procs for 1000 steps with 4000 atoms Performance: 6.280 ns/day, 3.822 hours/ns, 72.686 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 | 13.555 | 13.555 | 13.555 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034658 | 0.034658 | 0.034658 | 0.0 | 0.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 1.10 Other | | 0.01624 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424272 ave 424272 max 424272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424272 Ave neighs/atom = 106.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.62240006668, Press = 0.991828113323742 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13096.743 -13096.743 -13266.752 -13266.752 328.89344 328.89344 66640.798 66640.798 -65.657769 -65.657769 49000 -13092.721 -13092.721 -13266.832 -13266.832 336.82956 336.82956 66546.329 66546.329 847.67802 847.67802 Loop time of 13.9373 on 1 procs for 1000 steps with 4000 atoms Performance: 6.199 ns/day, 3.871 hours/ns, 71.750 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 | 13.732 | 13.732 | 13.732 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035092 | 0.035092 | 0.035092 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15344 | 0.15344 | 0.15344 | 0.0 | 1.10 Other | | 0.01669 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424632 ave 424632 max 424632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424632 Ave neighs/atom = 106.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.609627339625, Press = 0.315848791313639 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13092.721 -13092.721 -13266.832 -13266.832 336.82956 336.82956 66546.329 66546.329 847.67802 847.67802 50000 -13096.75 -13096.75 -13268.641 -13268.641 332.5361 332.5361 66789.731 66789.731 -1959.115 -1959.115 Loop time of 14.0021 on 1 procs for 1000 steps with 4000 atoms Performance: 6.171 ns/day, 3.889 hours/ns, 71.418 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 | 13.796 | 13.796 | 13.796 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035397 | 0.035397 | 0.035397 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 1.10 Other | | 0.01675 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426454 ave 426454 max 426454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426454 Ave neighs/atom = 106.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.556181104649, Press = -0.189820080254677 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13096.75 -13096.75 -13268.641 -13268.641 332.5361 332.5361 66789.731 66789.731 -1959.115 -1959.115 51000 -13097.36 -13097.36 -13263.591 -13263.591 321.58513 321.58513 66587.876 66587.876 620.14135 620.14135 Loop time of 14.0069 on 1 procs for 1000 steps with 4000 atoms Performance: 6.168 ns/day, 3.891 hours/ns, 71.393 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 | 13.8 | 13.8 | 13.8 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03551 | 0.03551 | 0.03551 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 1.10 Other | | 0.01659 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 421332 ave 421332 max 421332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421332 Ave neighs/atom = 105.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.551725112036, Press = 1.49976580332292 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13097.36 -13097.36 -13263.591 -13263.591 321.58513 321.58513 66587.876 66587.876 620.14135 620.14135 52000 -13094.766 -13094.766 -13269.83 -13269.83 338.67256 338.67256 66591.634 66591.634 328.45632 328.45632 Loop time of 14.031 on 1 procs for 1000 steps with 4000 atoms Performance: 6.158 ns/day, 3.898 hours/ns, 71.271 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 | 13.826 | 13.826 | 13.826 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.25 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15363 | 0.15363 | 0.15363 | 0.0 | 1.09 Other | | 0.0166 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426128 ave 426128 max 426128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426128 Ave neighs/atom = 106.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.546711804229, Press = 0.112019737374952 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13094.766 -13094.766 -13269.83 -13269.83 338.67256 338.67256 66591.634 66591.634 328.45632 328.45632 53000 -13094.171 -13094.171 -13268.06 -13268.06 336.40031 336.40031 66670.521 66670.521 -571.32005 -571.32005 Loop time of 14.1499 on 1 procs for 1000 steps with 4000 atoms Performance: 6.106 ns/day, 3.931 hours/ns, 70.672 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 | 13.942 | 13.942 | 13.942 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035467 | 0.035467 | 0.035467 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15532 | 0.15532 | 0.15532 | 0.0 | 1.10 Other | | 0.01699 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425586 ave 425586 max 425586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425586 Ave neighs/atom = 106.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531468957009, Press = 0.453985352035884 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13094.171 -13094.171 -13268.06 -13268.06 336.40031 336.40031 66670.521 66670.521 -571.32005 -571.32005 54000 -13098.165 -13098.165 -13269.729 -13269.729 331.90308 331.90308 66599.653 66599.653 204.03633 204.03633 Loop time of 13.8739 on 1 procs for 1000 steps with 4000 atoms Performance: 6.228 ns/day, 3.854 hours/ns, 72.078 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 | 13.671 | 13.671 | 13.671 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034855 | 0.034855 | 0.034855 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 1.09 Other | | 0.01634 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423988 ave 423988 max 423988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423988 Ave neighs/atom = 105.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.543291248113, Press = 0.928735801864011 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13098.165 -13098.165 -13269.729 -13269.729 331.90308 331.90308 66599.653 66599.653 204.03633 204.03633 55000 -13098.53 -13098.53 -13267.219 -13267.219 326.34024 326.34024 66580.251 66580.251 450.59398 450.59398 Loop time of 13.8312 on 1 procs for 1000 steps with 4000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.301 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 | 13.629 | 13.629 | 13.629 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034675 | 0.034675 | 0.034675 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15151 | 0.15151 | 0.15151 | 0.0 | 1.10 Other | | 0.01639 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425546 ave 425546 max 425546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425546 Ave neighs/atom = 106.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.559933982713, Press = -0.267451706931851 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13098.53 -13098.53 -13267.219 -13267.219 326.34024 326.34024 66580.251 66580.251 450.59398 450.59398 56000 -13095.012 -13095.012 -13266.225 -13266.225 331.2217 331.2217 66706.824 66706.824 -995.7288 -995.7288 Loop time of 13.9277 on 1 procs for 1000 steps with 4000 atoms Performance: 6.203 ns/day, 3.869 hours/ns, 71.799 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 | 13.723 | 13.723 | 13.723 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034889 | 0.034889 | 0.034889 | 0.0 | 0.25 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.15324 | 0.15324 | 0.15324 | 0.0 | 1.10 Other | | 0.01679 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426084 ave 426084 max 426084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426084 Ave neighs/atom = 106.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.592299991904, Press = 0.736932550047995 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13095.012 -13095.012 -13266.225 -13266.225 331.2217 331.2217 66706.824 66706.824 -995.7288 -995.7288 57000 -13091.644 -13091.644 -13266.461 -13266.461 338.19608 338.19608 66557.416 66557.416 760.37747 760.37747 Loop time of 13.856 on 1 procs for 1000 steps with 4000 atoms Performance: 6.236 ns/day, 3.849 hours/ns, 72.171 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 | 13.652 | 13.652 | 13.652 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034808 | 0.034808 | 0.034808 | 0.0 | 0.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15287 | 0.15287 | 0.15287 | 0.0 | 1.10 Other | | 0.01657 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423356 ave 423356 max 423356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423356 Ave neighs/atom = 105.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.598216321545, Press = 0.632626700461386 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13091.644 -13091.644 -13266.461 -13266.461 338.19608 338.19608 66557.416 66557.416 760.37747 760.37747 58000 -13103.548 -13103.548 -13269.552 -13269.552 321.14613 321.14613 66615.032 66615.032 -249.57808 -249.57808 Loop time of 14.0519 on 1 procs for 1000 steps with 4000 atoms Performance: 6.149 ns/day, 3.903 hours/ns, 71.165 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 | 13.844 | 13.844 | 13.844 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035235 | 0.035235 | 0.035235 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 1.10 Other | | 0.01809 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426446 ave 426446 max 426446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426446 Ave neighs/atom = 106.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.574014883226, Press = 0.0330718051184259 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13103.548 -13103.548 -13269.552 -13269.552 321.14613 321.14613 66615.032 66615.032 -249.57808 -249.57808 59000 -13094.696 -13094.696 -13267.362 -13267.362 334.03347 334.03347 66645.896 66645.896 -275.95903 -275.95903 Loop time of 13.8531 on 1 procs for 1000 steps with 4000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.186 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 | 13.649 | 13.649 | 13.649 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035092 | 0.035092 | 0.035092 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15283 | 0.15283 | 0.15283 | 0.0 | 1.10 Other | | 0.01636 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425198 ave 425198 max 425198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425198 Ave neighs/atom = 106.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532508567616, Press = 1.12493809228459 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13094.696 -13094.696 -13267.362 -13267.362 334.03347 334.03347 66645.896 66645.896 -275.95903 -275.95903 60000 -13095.742 -13095.742 -13267.341 -13267.341 331.97018 331.97018 66428.293 66428.293 2277.7725 2277.7725 Loop time of 14.1409 on 1 procs for 1000 steps with 4000 atoms Performance: 6.110 ns/day, 3.928 hours/ns, 70.717 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 | 13.933 | 13.933 | 13.933 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03519 | 0.03519 | 0.03519 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15522 | 0.15522 | 0.15522 | 0.0 | 1.10 Other | | 0.01699 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424580 ave 424580 max 424580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424580 Ave neighs/atom = 106.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.511332015799, Press = -0.181129263110182 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13095.742 -13095.742 -13267.341 -13267.341 331.97018 331.97018 66428.293 66428.293 2277.7725 2277.7725 61000 -13096.077 -13096.077 -13267.332 -13267.332 331.30555 331.30555 66678.335 66678.335 -701.72628 -701.72628 Loop time of 13.8776 on 1 procs for 1000 steps with 4000 atoms Performance: 6.226 ns/day, 3.855 hours/ns, 72.058 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 | 13.674 | 13.674 | 13.674 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034758 | 0.034758 | 0.034758 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1528 | 0.1528 | 0.1528 | 0.0 | 1.10 Other | | 0.0164 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428994 ave 428994 max 428994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428994 Ave neighs/atom = 107.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50132462767, Press = 0.312196745147553 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13096.077 -13096.077 -13267.332 -13267.332 331.30555 331.30555 66678.335 66678.335 -701.72628 -701.72628 62000 -13098.206 -13098.206 -13270.412 -13270.412 333.14334 333.14334 66625.155 66625.155 -243.75646 -243.75646 Loop time of 13.6627 on 1 procs for 1000 steps with 4000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.192 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 | 13.461 | 13.461 | 13.461 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034483 | 0.034483 | 0.034483 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15095 | 0.15095 | 0.15095 | 0.0 | 1.10 Other | | 0.01616 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423774 ave 423774 max 423774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423774 Ave neighs/atom = 105.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.513178329679, Press = 0.758857807197927 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13098.206 -13098.206 -13270.412 -13270.412 333.14334 333.14334 66625.155 66625.155 -243.75646 -243.75646 63000 -13096.844 -13096.844 -13269.471 -13269.471 333.95695 333.95695 66563.73 66563.73 536.87283 536.87283 Loop time of 13.9303 on 1 procs for 1000 steps with 4000 atoms Performance: 6.202 ns/day, 3.870 hours/ns, 71.786 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 | 13.727 | 13.727 | 13.727 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034711 | 0.034711 | 0.034711 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15247 | 0.15247 | 0.15247 | 0.0 | 1.09 Other | | 0.0166 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425076 ave 425076 max 425076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425076 Ave neighs/atom = 106.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.504958393206, Press = 0.269881239874302 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13096.844 -13096.844 -13269.471 -13269.471 333.95695 333.95695 66563.73 66563.73 536.87283 536.87283 64000 -13092.275 -13092.275 -13266.143 -13266.143 336.36052 336.36052 66732.468 66732.468 -1230.1998 -1230.1998 Loop time of 14.039 on 1 procs for 1000 steps with 4000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.230 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 | 13.833 | 13.833 | 13.833 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035204 | 0.035204 | 0.035204 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15411 | 0.15411 | 0.15411 | 0.0 | 1.10 Other | | 0.01675 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426190 ave 426190 max 426190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426190 Ave neighs/atom = 106.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508630587743, Press = 0.2801644197581 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13092.275 -13092.275 -13266.143 -13266.143 336.36052 336.36052 66732.468 66732.468 -1230.1998 -1230.1998 65000 -13104.076 -13104.076 -13272.661 -13272.661 326.13972 326.13972 66513.912 66513.912 877.12001 877.12001 Loop time of 14.0085 on 1 procs for 1000 steps with 4000 atoms Performance: 6.168 ns/day, 3.891 hours/ns, 71.385 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 | 13.803 | 13.803 | 13.803 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035213 | 0.035213 | 0.035213 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 1.10 Other | | 0.0167 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423102 ave 423102 max 423102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423102 Ave neighs/atom = 105.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470913900753, Press = 1.38125232254688 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13104.076 -13104.076 -13272.661 -13272.661 326.13972 326.13972 66513.912 66513.912 877.12001 877.12001 66000 -13095.131 -13095.131 -13267.014 -13267.014 332.51985 332.51985 66594.427 66594.427 374.35513 374.35513 Loop time of 13.7636 on 1 procs for 1000 steps with 4000 atoms Performance: 6.277 ns/day, 3.823 hours/ns, 72.655 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 | 13.561 | 13.561 | 13.561 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034647 | 0.034647 | 0.034647 | 0.0 | 0.25 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.15152 | 0.15152 | 0.15152 | 0.0 | 1.10 Other | | 0.0163 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427262 ave 427262 max 427262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427262 Ave neighs/atom = 106.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447136380595, Press = -0.12336427396308 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13095.131 -13095.131 -13267.014 -13267.014 332.51985 332.51985 66594.427 66594.427 374.35513 374.35513 67000 -13096.557 -13096.557 -13267.3 -13267.3 330.31265 330.31265 66640.402 66640.402 -349.82716 -349.82716 Loop time of 13.9337 on 1 procs for 1000 steps with 4000 atoms Performance: 6.201 ns/day, 3.870 hours/ns, 71.768 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 | 13.729 | 13.729 | 13.729 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035013 | 0.035013 | 0.035013 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 1.10 Other | | 0.0165 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425794 ave 425794 max 425794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425794 Ave neighs/atom = 106.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430342906334, Press = 0.499786733634733 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13096.557 -13096.557 -13267.3 -13267.3 330.31265 330.31265 66640.402 66640.402 -349.82716 -349.82716 68000 -13090.424 -13090.424 -13262.676 -13262.676 333.23442 333.23442 66623.673 66623.673 190.95075 190.95075 Loop time of 13.7345 on 1 procs for 1000 steps with 4000 atoms Performance: 6.291 ns/day, 3.815 hours/ns, 72.809 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 | 13.532 | 13.532 | 13.532 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034566 | 0.034566 | 0.034566 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15121 | 0.15121 | 0.15121 | 0.0 | 1.10 Other | | 0.01637 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424854 ave 424854 max 424854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424854 Ave neighs/atom = 106.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432018632046, Press = 0.692737889547871 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13090.424 -13090.424 -13262.676 -13262.676 333.23442 333.23442 66623.673 66623.673 190.95075 190.95075 69000 -13097.333 -13097.333 -13267.695 -13267.695 329.57746 329.57746 66565.644 66565.644 652.48417 652.48417 Loop time of 13.8313 on 1 procs for 1000 steps with 4000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.300 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 | 13.628 | 13.628 | 13.628 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03472 | 0.03472 | 0.03472 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15199 | 0.15199 | 0.15199 | 0.0 | 1.10 Other | | 0.0164 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425718 ave 425718 max 425718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425718 Ave neighs/atom = 106.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439585406241, Press = 0.0634742608669094 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13097.333 -13097.333 -13267.695 -13267.695 329.57746 329.57746 66565.644 66565.644 652.48417 652.48417 70000 -13092.834 -13092.834 -13264.019 -13264.019 331.17066 331.17066 66705.141 66705.141 -801.99096 -801.99096 Loop time of 14.0593 on 1 procs for 1000 steps with 4000 atoms Performance: 6.145 ns/day, 3.905 hours/ns, 71.127 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 | 13.854 | 13.854 | 13.854 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035409 | 0.035409 | 0.035409 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15363 | 0.15363 | 0.15363 | 0.0 | 1.09 Other | | 0.0167 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426052 ave 426052 max 426052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426052 Ave neighs/atom = 106.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465614632281, Press = 0.459780955493989 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13092.834 -13092.834 -13264.019 -13264.019 331.17066 331.17066 66705.141 66705.141 -801.99096 -801.99096 71000 -13096.881 -13096.881 -13268.419 -13268.419 331.85158 331.85158 66494.4 66494.4 1293.4558 1293.4558 Loop time of 13.9626 on 1 procs for 1000 steps with 4000 atoms Performance: 6.188 ns/day, 3.879 hours/ns, 71.620 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 | 13.757 | 13.757 | 13.757 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034957 | 0.034957 | 0.034957 | 0.0 | 0.25 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 1.10 Other | | 0.01644 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423580 ave 423580 max 423580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423580 Ave neighs/atom = 105.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474065392862, Press = 0.620205308592113 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13096.881 -13096.881 -13268.419 -13268.419 331.85158 331.85158 66494.4 66494.4 1293.4558 1293.4558 72000 -13099.86 -13099.86 -13270.452 -13270.452 330.02334 330.02334 66654.27 66654.27 -552.9194 -552.9194 Loop time of 13.9417 on 1 procs for 1000 steps with 4000 atoms Performance: 6.197 ns/day, 3.873 hours/ns, 71.727 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 | 13.735 | 13.735 | 13.735 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035069 | 0.035069 | 0.035069 | 0.0 | 0.25 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15523 | 0.15523 | 0.15523 | 0.0 | 1.11 Other | | 0.01657 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427604 ave 427604 max 427604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427604 Ave neighs/atom = 106.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481611159358, Press = -0.121809878471018 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13099.86 -13099.86 -13270.452 -13270.452 330.02334 330.02334 66654.27 66654.27 -552.9194 -552.9194 73000 -13091.419 -13091.419 -13267.544 -13267.544 340.72588 340.72588 66673.077 66673.077 -623.53007 -623.53007 Loop time of 13.9972 on 1 procs for 1000 steps with 4000 atoms Performance: 6.173 ns/day, 3.888 hours/ns, 71.443 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 | 13.791 | 13.791 | 13.791 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035148 | 0.035148 | 0.035148 | 0.0 | 0.25 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15387 | 0.15387 | 0.15387 | 0.0 | 1.10 Other | | 0.01663 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424612 ave 424612 max 424612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424612 Ave neighs/atom = 106.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491403716181, Press = 0.913207583915797 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13091.419 -13091.419 -13267.544 -13267.544 340.72588 340.72588 66673.077 66673.077 -623.53007 -623.53007 74000 -13097.617 -13097.617 -13271.735 -13271.735 336.84231 336.84231 66540.139 66540.139 589.21395 589.21395 Loop time of 13.6518 on 1 procs for 1000 steps with 4000 atoms Performance: 6.329 ns/day, 3.792 hours/ns, 73.250 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.451 | 13.451 | 13.451 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034602 | 0.034602 | 0.034602 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 1.10 Other | | 0.01619 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424142 ave 424142 max 424142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424142 Ave neighs/atom = 106.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.48016169451, Press = 0.384961746324726 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13097.617 -13097.617 -13271.735 -13271.735 336.84231 336.84231 66540.139 66540.139 589.21395 589.21395 75000 -13095.846 -13095.846 -13266.197 -13266.197 329.55505 329.55505 66650.417 66650.417 -385.50262 -385.50262 Loop time of 14.1581 on 1 procs for 1000 steps with 4000 atoms Performance: 6.103 ns/day, 3.933 hours/ns, 70.631 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.952 | 13.952 | 13.952 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035279 | 0.035279 | 0.035279 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 1.09 Other | | 0.01699 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426754 ave 426754 max 426754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426754 Ave neighs/atom = 106.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476083279838, Press = 0.337840350535449 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13095.846 -13095.846 -13266.197 -13266.197 329.55505 329.55505 66650.417 66650.417 -385.50262 -385.50262 76000 -13090.227 -13090.227 -13268.181 -13268.181 344.2629 344.2629 66615.338 66615.338 93.95035 93.95035 Loop time of 13.8503 on 1 procs for 1000 steps with 4000 atoms Performance: 6.238 ns/day, 3.847 hours/ns, 72.201 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 | 13.647 | 13.647 | 13.647 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034832 | 0.034832 | 0.034832 | 0.0 | 0.25 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.15212 | 0.15212 | 0.15212 | 0.0 | 1.10 Other | | 0.01645 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424832 ave 424832 max 424832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424832 Ave neighs/atom = 106.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476470610939, Press = 0.554133497612387 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13090.227 -13090.227 -13268.181 -13268.181 344.2629 344.2629 66615.338 66615.338 93.95035 93.95035 77000 -13099.032 -13099.032 -13268.196 -13268.196 327.25905 327.25905 66593.826 66593.826 251.29044 251.29044 Loop time of 13.7224 on 1 procs for 1000 steps with 4000 atoms Performance: 6.296 ns/day, 3.812 hours/ns, 72.874 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 | 13.521 | 13.521 | 13.521 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034337 | 0.034337 | 0.034337 | 0.0 | 0.25 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15124 | 0.15124 | 0.15124 | 0.0 | 1.10 Other | | 0.01629 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425084 ave 425084 max 425084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425084 Ave neighs/atom = 106.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47618624803, Press = -0.0526492973622782 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13099.032 -13099.032 -13268.196 -13268.196 327.25905 327.25905 66593.826 66593.826 251.29044 251.29044 78000 -13093.307 -13093.307 -13265.892 -13265.892 333.87837 333.87837 66743.508 66743.508 -1430.1751 -1430.1751 Loop time of 13.5435 on 1 procs for 1000 steps with 4000 atoms Performance: 6.379 ns/day, 3.762 hours/ns, 73.836 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 | 13.345 | 13.345 | 13.345 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033996 | 0.033996 | 0.033996 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 1.10 Other | | 0.01598 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425632 ave 425632 max 425632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425632 Ave neighs/atom = 106.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.460232700587, Press = 0.631261651517475 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13093.307 -13093.307 -13265.892 -13265.892 333.87837 333.87837 66743.508 66743.508 -1430.1751 -1430.1751 79000 -13098.155 -13098.155 -13267.984 -13267.984 328.54614 328.54614 66487.566 66487.566 1496.5189 1496.5189 Loop time of 13.9615 on 1 procs for 1000 steps with 4000 atoms Performance: 6.188 ns/day, 3.878 hours/ns, 71.625 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 | 13.756 | 13.756 | 13.756 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03505 | 0.03505 | 0.03505 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15373 | 0.15373 | 0.15373 | 0.0 | 1.10 Other | | 0.0169 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422966 ave 422966 max 422966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422966 Ave neighs/atom = 105.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.434371812651, Press = 0.609801183556336 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13098.155 -13098.155 -13267.984 -13267.984 328.54614 328.54614 66487.566 66487.566 1496.5189 1496.5189 80000 -13091.795 -13091.795 -13264.524 -13264.524 334.15676 334.15676 66661.137 66661.137 -258.46031 -258.46031 Loop time of 13.9561 on 1 procs for 1000 steps with 4000 atoms Performance: 6.191 ns/day, 3.877 hours/ns, 71.653 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 | 13.75 | 13.75 | 13.75 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034885 | 0.034885 | 0.034885 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 1.11 Other | | 0.01672 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427746 ave 427746 max 427746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427746 Ave neighs/atom = 106.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44664764163, Press = 0.066662457331714 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13091.795 -13091.795 -13264.524 -13264.524 334.15676 334.15676 66661.137 66661.137 -258.46031 -258.46031 81000 -13098.451 -13098.451 -13268.584 -13268.584 329.13386 329.13386 66635.027 66635.027 -286.11857 -286.11857 Loop time of 13.8423 on 1 procs for 1000 steps with 4000 atoms Performance: 6.242 ns/day, 3.845 hours/ns, 72.242 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 | 13.638 | 13.638 | 13.638 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034715 | 0.034715 | 0.034715 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15361 | 0.15361 | 0.15361 | 0.0 | 1.11 Other | | 0.01643 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424616 ave 424616 max 424616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424616 Ave neighs/atom = 106.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.449851333065, Press = 0.475192625839216 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13098.451 -13098.451 -13268.584 -13268.584 329.13386 329.13386 66635.027 66635.027 -286.11857 -286.11857 82000 -13090.152 -13090.152 -13265.912 -13265.912 340.01991 340.01991 66627.127 66627.127 -52.260375 -52.260375 Loop time of 13.868 on 1 procs for 1000 steps with 4000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.108 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 | 13.664 | 13.664 | 13.664 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034724 | 0.034724 | 0.034724 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15274 | 0.15274 | 0.15274 | 0.0 | 1.10 Other | | 0.01677 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425416 ave 425416 max 425416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425416 Ave neighs/atom = 106.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468387096087, Press = 0.290949041314839 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13090.152 -13090.152 -13265.912 -13265.912 340.01991 340.01991 66627.127 66627.127 -52.260375 -52.260375 83000 -13094.418 -13094.418 -13264.547 -13264.547 329.12522 329.12522 66644.501 66644.501 -133.62564 -133.62564 Loop time of 13.8618 on 1 procs for 1000 steps with 4000 atoms Performance: 6.233 ns/day, 3.851 hours/ns, 72.141 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 | 13.658 | 13.658 | 13.658 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035815 | 0.035815 | 0.035815 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15134 | 0.15134 | 0.15134 | 0.0 | 1.09 Other | | 0.01645 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425504 ave 425504 max 425504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425504 Ave neighs/atom = 106.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.471736014085, Press = 0.287604144284633 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13094.418 -13094.418 -13264.547 -13264.547 329.12522 329.12522 66644.501 66644.501 -133.62564 -133.62564 84000 -13093.353 -13093.353 -13267.314 -13267.314 336.53785 336.53785 66631.697 66631.697 31.887702 31.887702 Loop time of 13.8212 on 1 procs for 1000 steps with 4000 atoms Performance: 6.251 ns/day, 3.839 hours/ns, 72.353 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 | 13.618 | 13.618 | 13.618 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034891 | 0.034891 | 0.034891 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15212 | 0.15212 | 0.15212 | 0.0 | 1.10 Other | | 0.0164 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424962 ave 424962 max 424962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424962 Ave neighs/atom = 106.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464707693337, Press = 0.338148676237151 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13093.353 -13093.353 -13267.314 -13267.314 336.53785 336.53785 66631.697 66631.697 31.887702 31.887702 85000 -13101.829 -13101.829 -13273.376 -13273.376 331.86931 331.86931 66580.763 66580.763 176.82027 176.82027 Loop time of 13.9249 on 1 procs for 1000 steps with 4000 atoms Performance: 6.205 ns/day, 3.868 hours/ns, 71.814 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 | 13.72 | 13.72 | 13.72 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035066 | 0.035066 | 0.035066 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 1.10 Other | | 0.01657 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424922 ave 424922 max 424922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424922 Ave neighs/atom = 106.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431945540282, Press = 0.0709345106230781 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13101.829 -13101.829 -13273.376 -13273.376 331.86931 331.86931 66580.763 66580.763 176.82027 176.82027 86000 -13096.796 -13096.796 -13266.634 -13266.634 328.56246 328.56246 66679.648 66679.648 -603.40229 -603.40229 Loop time of 13.8897 on 1 procs for 1000 steps with 4000 atoms Performance: 6.220 ns/day, 3.858 hours/ns, 71.996 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 | 13.686 | 13.686 | 13.686 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034884 | 0.034884 | 0.034884 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15246 | 0.15246 | 0.15246 | 0.0 | 1.10 Other | | 0.01647 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425792 ave 425792 max 425792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425792 Ave neighs/atom = 106.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.427750499957, Press = 0.566504671566046 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13096.796 -13096.796 -13266.634 -13266.634 328.56246 328.56246 66679.648 66679.648 -603.40229 -603.40229 87000 -13098.437 -13098.437 -13270 -13270 331.90081 331.90081 66497.101 66497.101 1271.1054 1271.1054 Loop time of 14.1149 on 1 procs for 1000 steps with 4000 atoms Performance: 6.121 ns/day, 3.921 hours/ns, 70.847 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 | 13.908 | 13.908 | 13.908 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035333 | 0.035333 | 0.035333 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15475 | 0.15475 | 0.15475 | 0.0 | 1.10 Other | | 0.01699 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424564 ave 424564 max 424564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424564 Ave neighs/atom = 106.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418894255554, Press = 0.41703889147194 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13098.437 -13098.437 -13270 -13270 331.90081 331.90081 66497.101 66497.101 1271.1054 1271.1054 88000 -13093.988 -13093.988 -13267.771 -13267.771 336.19546 336.19546 66675.691 66675.691 -625.62356 -625.62356 Loop time of 13.8929 on 1 procs for 1000 steps with 4000 atoms Performance: 6.219 ns/day, 3.859 hours/ns, 71.979 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 | 13.689 | 13.689 | 13.689 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034915 | 0.034915 | 0.034915 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15243 | 0.15243 | 0.15243 | 0.0 | 1.10 Other | | 0.01656 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427406 ave 427406 max 427406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427406 Ave neighs/atom = 106.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404880153558, Press = -0.193406668923771 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13093.988 -13093.988 -13267.771 -13267.771 336.19546 336.19546 66675.691 66675.691 -625.62356 -625.62356 89000 -13101.238 -13101.238 -13267.334 -13267.334 321.32519 321.32519 66606.721 66606.721 26.727412 26.727412 Loop time of 13.8008 on 1 procs for 1000 steps with 4000 atoms Performance: 6.261 ns/day, 3.834 hours/ns, 72.460 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 | 13.597 | 13.597 | 13.597 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035019 | 0.035019 | 0.035019 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15227 | 0.15227 | 0.15227 | 0.0 | 1.10 Other | | 0.01659 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424010 ave 424010 max 424010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424010 Ave neighs/atom = 106.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37918733121, Press = 0.532712691443401 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13101.238 -13101.238 -13267.334 -13267.334 321.32519 321.32519 66606.721 66606.721 26.727412 26.727412 90000 -13095.55 -13095.55 -13269.808 -13269.808 337.11516 337.11516 66590.191 66590.191 170.28886 170.28886 Loop time of 13.8882 on 1 procs for 1000 steps with 4000 atoms Performance: 6.221 ns/day, 3.858 hours/ns, 72.003 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 | 13.684 | 13.684 | 13.684 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034881 | 0.034881 | 0.034881 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 1.10 Other | | 0.01655 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425732 ave 425732 max 425732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425732 Ave neighs/atom = 106.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.367718873777, Press = 0.146179792725182 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13095.55 -13095.55 -13269.808 -13269.808 337.11516 337.11516 66590.191 66590.191 170.28886 170.28886 91000 -13091.032 -13091.032 -13266.664 -13266.664 339.77219 339.77219 66677.788 66677.788 -768.8781 -768.8781 Loop time of 13.729 on 1 procs for 1000 steps with 4000 atoms Performance: 6.293 ns/day, 3.814 hours/ns, 72.839 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 | 13.527 | 13.527 | 13.527 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034594 | 0.034594 | 0.034594 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 1.10 Other | | 0.01644 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425898 ave 425898 max 425898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425898 Ave neighs/atom = 106.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352309879371, Press = 0.147602966883329 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13091.032 -13091.032 -13266.664 -13266.664 339.77219 339.77219 66677.788 66677.788 -768.8781 -768.8781 92000 -13096.409 -13096.409 -13270.216 -13270.216 336.2416 336.2416 66607.686 66607.686 -95.210298 -95.210298 Loop time of 14.1005 on 1 procs for 1000 steps with 4000 atoms Performance: 6.127 ns/day, 3.917 hours/ns, 70.920 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 | 13.894 | 13.894 | 13.894 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035215 | 0.035215 | 0.035215 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15421 | 0.15421 | 0.15421 | 0.0 | 1.09 Other | | 0.0169 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424256 ave 424256 max 424256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424256 Ave neighs/atom = 106.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359245116754, Press = 0.676099509392216 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13096.409 -13096.409 -13270.216 -13270.216 336.2416 336.2416 66607.686 66607.686 -95.210298 -95.210298 93000 -13090.446 -13090.446 -13264.693 -13264.693 337.09411 337.09411 66564.755 66564.755 818.00108 818.00108 Loop time of 13.7924 on 1 procs for 1000 steps with 4000 atoms Performance: 6.264 ns/day, 3.831 hours/ns, 72.504 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 | 13.589 | 13.589 | 13.589 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034806 | 0.034806 | 0.034806 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15211 | 0.15211 | 0.15211 | 0.0 | 1.10 Other | | 0.01682 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425392 ave 425392 max 425392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425392 Ave neighs/atom = 106.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.38006691563, Press = 0.0302551480051171 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13090.446 -13090.446 -13264.693 -13264.693 337.09411 337.09411 66564.755 66564.755 818.00108 818.00108 94000 -13095.973 -13095.973 -13268.128 -13268.128 333.04713 333.04713 66720.174 66720.174 -1237.9844 -1237.9844 Loop time of 13.8867 on 1 procs for 1000 steps with 4000 atoms Performance: 6.222 ns/day, 3.857 hours/ns, 72.011 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 | 13.683 | 13.683 | 13.683 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03475 | 0.03475 | 0.03475 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1527 | 0.1527 | 0.1527 | 0.0 | 1.10 Other | | 0.01649 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425944 ave 425944 max 425944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425944 Ave neighs/atom = 106.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371793974755, Press = 0.255730247561098 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13095.973 -13095.973 -13268.128 -13268.128 333.04713 333.04713 66720.174 66720.174 -1237.9844 -1237.9844 95000 -13093.088 -13093.088 -13268.374 -13268.374 339.10252 339.10252 66564.479 66564.479 633.79332 633.79332 Loop time of 13.5689 on 1 procs for 1000 steps with 4000 atoms Performance: 6.368 ns/day, 3.769 hours/ns, 73.698 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 | 13.368 | 13.368 | 13.368 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034151 | 0.034151 | 0.034151 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14998 | 0.14998 | 0.14998 | 0.0 | 1.11 Other | | 0.01632 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423226 ave 423226 max 423226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423226 Ave neighs/atom = 105.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353776278404, Press = 0.512037129556846 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13093.088 -13093.088 -13268.374 -13268.374 339.10252 339.10252 66564.479 66564.479 633.79332 633.79332 96000 -13098.837 -13098.837 -13267.576 -13267.576 326.43544 326.43544 66600.887 66600.887 97.615435 97.615435 Loop time of 13.4852 on 1 procs for 1000 steps with 4000 atoms Performance: 6.407 ns/day, 3.746 hours/ns, 74.155 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 | 13.286 | 13.286 | 13.286 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033957 | 0.033957 | 0.033957 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 1.10 Other | | 0.01599 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426154 ave 426154 max 426154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426154 Ave neighs/atom = 106.538 Neighbor list builds = 0 Dangerous builds = 0 66616.4360038516 LAMMPS calculation completed