LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000556946 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 160187.033967556 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36775.539 -36775.539 -37120 -37120 333.15 333.15 160187.03 160187.03 2296.8467 2296.8467 1000 -36400.979 -36400.979 -36738.671 -36738.671 326.60319 326.60319 160613.9 160613.9 268.23378 268.23378 Loop time of 56.8655 on 1 procs for 1000 steps with 8000 atoms Performance: 1.519 ns/day, 15.796 hours/ns, 17.585 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.764 | 55.764 | 55.764 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21594 | 0.21594 | 0.21594 | 0.0 | 0.38 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.80903 | 0.80903 | 0.80903 | 0.0 | 1.42 Other | | 0.07594 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36400.979 -36400.979 -36738.671 -36738.671 326.60319 326.60319 160613.9 160613.9 268.23378 268.23378 2000 -36438.582 -36438.582 -36781.78 -36781.78 331.92809 331.92809 160639.99 160639.99 234.10966 234.10966 Loop time of 61.782 on 1 procs for 1000 steps with 8000 atoms Performance: 1.398 ns/day, 17.162 hours/ns, 16.186 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.713 | 60.713 | 60.713 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.22 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.85934 | 0.85934 | 0.85934 | 0.0 | 1.39 Other | | 0.07589 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 276992 ave 276992 max 276992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276992 Ave neighs/atom = 34.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36438.582 -36438.582 -36781.78 -36781.78 331.92809 331.92809 160639.99 160639.99 234.10966 234.10966 3000 -36420.573 -36420.573 -36763.95 -36763.95 332.10109 332.10109 160680.53 160680.53 38.283389 38.283389 Loop time of 62.0508 on 1 procs for 1000 steps with 8000 atoms Performance: 1.392 ns/day, 17.236 hours/ns, 16.116 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.971 | 60.971 | 60.971 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.24 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.79357 | 0.79357 | 0.79357 | 0.0 | 1.28 Other | | 0.1355 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275764 ave 275764 max 275764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275764 Ave neighs/atom = 34.4705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36420.573 -36420.573 -36763.95 -36763.95 332.10109 332.10109 160680.53 160680.53 38.283389 38.283389 4000 -36426.684 -36426.684 -36771.592 -36771.592 333.58221 333.58221 160699.46 160699.46 -139.79564 -139.79564 Loop time of 60.8039 on 1 procs for 1000 steps with 8000 atoms Performance: 1.421 ns/day, 16.890 hours/ns, 16.446 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.794 | 59.794 | 59.794 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11048 | 0.11048 | 0.11048 | 0.0 | 0.18 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.78386 | 0.78386 | 0.78386 | 0.0 | 1.29 Other | | 0.1155 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275856 ave 275856 max 275856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275856 Ave neighs/atom = 34.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36426.684 -36426.684 -36771.592 -36771.592 333.58221 333.58221 160699.46 160699.46 -139.79564 -139.79564 5000 -36429.505 -36429.505 -36775.907 -36775.907 335.02762 335.02762 160700.72 160700.72 -118.67215 -118.67215 Loop time of 61.509 on 1 procs for 1000 steps with 8000 atoms Performance: 1.405 ns/day, 17.086 hours/ns, 16.258 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.718 | 60.718 | 60.718 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13119 | 0.13119 | 0.13119 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62416 | 0.62416 | 0.62416 | 0.0 | 1.01 Other | | 0.03541 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 276166 ave 276166 max 276166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276166 Ave neighs/atom = 34.5207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904996368299, Press = -197.416065316253 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36429.505 -36429.505 -36775.907 -36775.907 335.02762 335.02762 160700.72 160700.72 -118.67215 -118.67215 6000 -36422.805 -36422.805 -36772.771 -36772.771 338.47452 338.47452 160697.93 160697.93 -56.673014 -56.673014 Loop time of 62.516 on 1 procs for 1000 steps with 8000 atoms Performance: 1.382 ns/day, 17.366 hours/ns, 15.996 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.492 | 61.492 | 61.492 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12071 | 0.12071 | 0.12071 | 0.0 | 0.19 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.76839 | 0.76839 | 0.76839 | 0.0 | 1.23 Other | | 0.1351 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275782 ave 275782 max 275782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275782 Ave neighs/atom = 34.4727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802385162916, Press = -5.66212663780106 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36422.805 -36422.805 -36772.771 -36772.771 338.47452 338.47452 160697.93 160697.93 -56.673014 -56.673014 7000 -36429.189 -36429.189 -36769.502 -36769.502 329.13816 329.13816 160713.03 160713.03 -243.76709 -243.76709 Loop time of 61.4333 on 1 procs for 1000 steps with 8000 atoms Performance: 1.406 ns/day, 17.065 hours/ns, 16.278 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.286 | 60.286 | 60.286 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23245 | 0.23245 | 0.23245 | 0.0 | 0.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.81976 | 0.81976 | 0.81976 | 0.0 | 1.33 Other | | 0.09525 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275644 ave 275644 max 275644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275644 Ave neighs/atom = 34.4555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.07675718328, Press = 2.32273923789976 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36429.189 -36429.189 -36769.502 -36769.502 329.13816 329.13816 160713.03 160713.03 -243.76709 -243.76709 8000 -36422.065 -36422.065 -36768.681 -36768.681 335.23453 335.23453 160683.01 160683.01 3.8758672 3.8758672 Loop time of 58.1178 on 1 procs for 1000 steps with 8000 atoms Performance: 1.487 ns/day, 16.144 hours/ns, 17.206 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.056 | 57.056 | 57.056 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091574 | 0.091574 | 0.091574 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.82457 | 0.82457 | 0.82457 | 0.0 | 1.42 Other | | 0.1459 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275860 ave 275860 max 275860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275860 Ave neighs/atom = 34.4825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04286056883, Press = 8.14614954356462 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36422.065 -36422.065 -36768.681 -36768.681 335.23453 335.23453 160683.01 160683.01 3.8758672 3.8758672 9000 -36431.676 -36431.676 -36772.039 -36772.039 329.18649 329.18649 160710.63 160710.63 -239.1832 -239.1832 Loop time of 56.8557 on 1 procs for 1000 steps with 8000 atoms Performance: 1.520 ns/day, 15.793 hours/ns, 17.588 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.851 | 55.851 | 55.851 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.67771 | 0.67771 | 0.67771 | 0.0 | 1.19 Other | | 0.1758 | | | 0.31 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275914 ave 275914 max 275914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275914 Ave neighs/atom = 34.4892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.127715752782, Press = 5.53941901137078 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36431.676 -36431.676 -36772.039 -36772.039 329.18649 767 303.28767 160721.1 160721.1 -565.37094 -565.37094 10000 -36467.065 -36467.065 -36787.911 -36787.911 310.30975 310.30975 160541 160541 714.48987 714.48987 Loop time of 52.7859 on 1 procs for 1000 steps with 8000 atoms Performance: 1.637 ns/day, 14.663 hours/ns, 18.944 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.725 | 51.725 | 51.725 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 0.25 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.81216 | 0.81216 | 0.81216 | 0.0 | 1.54 Other | | 0.1161 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275536 ave 275536 max 275536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275536 Ave neighs/atom = 34.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.138366386117, Press = -7.58571376340783 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36467.065 -36467.065 -36787.911 -36787.911 310.30975 310.30975 160541 160541 714.48987 714.48987 11000 -36456.462 -36456.462 -36785.387 -36785.387 318.1241 318.1241 160588.1 160588.1 499.93565 499.93565 Loop time of 50.894 on 1 procs for 1000 steps with 8000 atoms Performance: 1.698 ns/day, 14.137 hours/ns, 19.649 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.095 | 50.095 | 50.095 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072499 | 0.072499 | 0.072499 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63061 | 0.63061 | 0.63061 | 0.0 | 1.24 Other | | 0.09577 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275802 ave 275802 max 275802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275802 Ave neighs/atom = 34.4753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176529037651, Press = -2.05879898577067 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36456.462 -36456.462 -36785.387 -36785.387 318.1241 318.1241 160588.1 160588.1 499.93565 499.93565 12000 -36469.293 -36469.293 -36795.696 -36795.696 315.68568 315.68568 160589.19 160589.19 415.47847 415.47847 Loop time of 50.335 on 1 procs for 1000 steps with 8000 atoms Performance: 1.717 ns/day, 13.982 hours/ns, 19.867 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.405 | 49.405 | 49.405 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10242 | 0.10242 | 0.10242 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.7312 | 0.7312 | 0.7312 | 0.0 | 1.45 Other | | 0.09584 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275644 ave 275644 max 275644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275644 Ave neighs/atom = 34.4555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354738546471, Press = -0.890617380415851 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36469.293 -36469.293 -36795.696 -36795.696 315.68568 315.68568 160589.19 160589.19 415.47847 415.47847 13000 -36464.494 -36464.494 -36791.181 -36791.181 315.95931 315.95931 160664.45 160664.45 -10.009979 -10.009979 Loop time of 58.9983 on 1 procs for 1000 steps with 8000 atoms Performance: 1.464 ns/day, 16.388 hours/ns, 16.950 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.933 | 57.933 | 57.933 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17189 | 0.17189 | 0.17189 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.85866 | 0.85866 | 0.85866 | 0.0 | 1.46 Other | | 0.03502 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275634 ave 275634 max 275634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275634 Ave neighs/atom = 34.4543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396746118537, Press = 0.17184036801197 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36464.494 -36464.494 -36791.181 -36791.181 315.95931 315.95931 160664.45 160664.45 -10.009979 -10.009979 14000 -36471.747 -36471.747 -36792.301 -36792.301 310.0282 310.0282 160820.21 160820.21 -1202.9098 -1202.9098 Loop time of 58.6976 on 1 procs for 1000 steps with 8000 atoms Performance: 1.472 ns/day, 16.305 hours/ns, 17.036 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.803 | 57.803 | 57.803 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11173 | 0.11173 | 0.11173 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.66749 | 0.66749 | 0.66749 | 0.0 | 1.14 Other | | 0.1155 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275532 ave 275532 max 275532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275532 Ave neighs/atom = 34.4415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.291915829415, Press = -0.735126627979753 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36471.747 -36471.747 -36792.301 -36792.301 310.0282 310.0282 160820.21 160820.21 -1202.9098 -1202.9098 15000 -36462.696 -36462.696 -36789.417 -36789.417 315.99238 315.99238 160782.74 160782.74 -899.34672 -899.34672 Loop time of 59.7514 on 1 procs for 1000 steps with 8000 atoms Performance: 1.446 ns/day, 16.598 hours/ns, 16.736 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.861 | 58.861 | 58.861 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16665 | 0.16665 | 0.16665 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64918 | 0.64918 | 0.64918 | 0.0 | 1.09 Other | | 0.07487 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275362 ave 275362 max 275362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275362 Ave neighs/atom = 34.4203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264356928597, Press = -3.23814575718029 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36462.696 -36462.696 -36789.417 -36789.417 315.99238 315.99238 160782.74 160782.74 -899.34672 -899.34672 16000 -36469.225 -36469.225 -36796.691 -36796.691 316.71311 316.71311 160614.24 160614.24 232.22113 232.22113 Loop time of 59.0452 on 1 procs for 1000 steps with 8000 atoms Performance: 1.463 ns/day, 16.401 hours/ns, 16.936 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.129 | 58.129 | 58.129 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17157 | 0.17157 | 0.17157 | 0.0 | 0.29 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6189 | 0.6189 | 0.6189 | 0.0 | 1.05 Other | | 0.1255 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275632 ave 275632 max 275632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275632 Ave neighs/atom = 34.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.319453898012, Press = -2.47319246900163 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36469.225 -36469.225 -36796.691 -36796.691 316.71311 316.71311 160614.24 160614.24 232.22113 232.22113 17000 -36473.745 -36473.745 -36795.392 -36795.392 311.08512 311.08512 160550.71 160550.71 627.12698 627.12698 Loop time of 60.9761 on 1 procs for 1000 steps with 8000 atoms Performance: 1.417 ns/day, 16.938 hours/ns, 16.400 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.987 | 59.987 | 59.987 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092086 | 0.092086 | 0.092086 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.72089 | 0.72089 | 0.72089 | 0.0 | 1.18 Other | | 0.1758 | | | 0.29 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275514 ave 275514 max 275514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275514 Ave neighs/atom = 34.4393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.363500713119, Press = -1.68579828298121 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36473.745 -36473.745 -36795.392 -36795.392 311.08512 311.08512 160550.71 160550.71 627.12698 627.12698 18000 -36466.299 -36466.299 -36793.607 -36793.607 316.56016 316.56016 160521.57 160521.57 930.65006 930.65006 Loop time of 58.7984 on 1 procs for 1000 steps with 8000 atoms Performance: 1.469 ns/day, 16.333 hours/ns, 17.007 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.643 | 57.643 | 57.643 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22155 | 0.22155 | 0.22155 | 0.0 | 0.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.79844 | 0.79844 | 0.79844 | 0.0 | 1.36 Other | | 0.1355 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275586 ave 275586 max 275586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275586 Ave neighs/atom = 34.4483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.306821030691, Press = -0.611602575993427 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36466.299 -36466.299 -36793.607 -36793.607 316.56016 316.56016 160521.57 160521.57 930.65006 930.65006 19000 -36467.194 -36467.194 -36791.503 -36791.503 313.65987 313.65987 160633.77 160633.77 157.75253 157.75253 Loop time of 59.7203 on 1 procs for 1000 steps with 8000 atoms Performance: 1.447 ns/day, 16.589 hours/ns, 16.745 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.645 | 58.645 | 58.645 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.82894 | 0.82894 | 0.82894 | 0.0 | 1.39 Other | | 0.1351 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275562 ave 275562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275006 Ave neighs/atom = 34.3757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.30656092718, Press = -1.24620354893445 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36508.623 -36508.623 -36814.378 -36814.378 295.71547 295.71547 160767.1 160767.1 -960.40343 -960.40343 20000 -36517.603 -36517.603 -36816.737 -36816.737 289.31136 289.31136 160551.38 160551.38 425.45579 425.45579 Loop time of 55.7757 on 1 procs for 1000 steps with 8000 atoms Performance: 1.549 ns/day, 15.493 hours/ns, 17.929 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.828 | 54.828 | 54.828 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11109 | 0.11109 | 0.11109 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.76062 | 0.76062 | 0.76062 | 0.0 | 1.36 Other | | 0.0757 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 275046 ave 275046 max 275046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275046 Ave neighs/atom = 34.3807 Neighbor list builds = 0 Dangerous builds = 0 160620.463225841 LAMMPS calculation completed