LAMMPS (24 Jan 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 = 6.07015 6.07015 6.07015 Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000944853 secs Initial system volume: 223665.440515879 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 = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.298, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5961 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6750.2077 -6750.2077 -6922.4167 -6922.4167 333.15 333.15 223665.44 223665.44 822.38757 822.38757 1000 -6556.1518 -6556.1518 -6730.0848 -6730.0848 336.48509 336.48509 229466.25 229466.25 20.690278 20.690278 Loop time of 124.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.543 hours/ns, 8.042 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.87 | 122.87 | 122.87 | 0.0 | 98.80 Neigh | 0.8838 | 0.8838 | 0.8838 | 0.0 | 0.71 Comm | 0.19397 | 0.19397 | 0.19397 | 0.0 | 0.16 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.35122 | 0.35122 | 0.35122 | 0.0 | 0.28 Other | | 0.05746 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54437e+06 ave 2.54437e+06 max 2.54437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544374 Ave neighs/atom = 636.093 Neighbor list builds = 7 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) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6556.1518 -6556.1518 -6730.0848 -6730.0848 336.48509 336.48509 229466.25 229466.25 20.690278 20.690278 2000 -6564.9798 -6564.9798 -6741.0878 -6741.0878 340.69286 340.69286 229557.44 229557.44 -147.08184 -147.08184 Loop time of 144.783 on 1 procs for 1000 steps with 4000 atoms Performance: 0.597 ns/day, 40.217 hours/ns, 6.907 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.94 | 142.94 | 142.94 | 0.0 | 98.73 Neigh | 1.1465 | 1.1465 | 1.1465 | 0.0 | 0.79 Comm | 0.18695 | 0.18695 | 0.18695 | 0.0 | 0.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.46434 | 0.46434 | 0.46434 | 0.0 | 0.32 Other | | 0.04372 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54146e+06 ave 2.54146e+06 max 2.54146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2541460 Ave neighs/atom = 635.365 Neighbor list builds = 7 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) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6564.9798 -6564.9798 -6741.0878 -6741.0878 340.69286 340.69286 229557.44 229557.44 -147.08184 -147.08184 3000 -6573.4858 -6573.4858 -6749.6833 -6749.6833 340.86612 340.86612 229135.34 229135.34 -18.490976 -18.490976 Loop time of 120.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.424 hours/ns, 8.311 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.8 | 118.8 | 118.8 | 0.0 | 98.73 Neigh | 1.0077 | 1.0077 | 1.0077 | 0.0 | 0.84 Comm | 0.15215 | 0.15215 | 0.15215 | 0.0 | 0.13 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.33319 | 0.33319 | 0.33319 | 0.0 | 0.28 Other | | 0.03097 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54356e+06 ave 2.54356e+06 max 2.54356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2543560 Ave neighs/atom = 635.89 Neighbor list builds = 6 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) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6573.4858 -6573.4858 -6749.6833 -6749.6833 340.86612 340.86612 229135.34 229135.34 -18.490976 -18.490976 4000 -6581.6077 -6581.6077 -6747.7156 -6747.7156 321.34692 321.34692 228764.92 228764.92 135.33011 135.33011 Loop time of 125.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.977 hours/ns, 7.942 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.32 | 124.32 | 124.32 | 0.0 | 98.73 Neigh | 1.0978 | 1.0978 | 1.0978 | 0.0 | 0.87 Comm | 0.19915 | 0.19915 | 0.19915 | 0.0 | 0.16 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.25671 | 0.25671 | 0.25671 | 0.0 | 0.20 Other | | 0.04387 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54463e+06 ave 2.54463e+06 max 2.54463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544630 Ave neighs/atom = 636.158 Neighbor list builds = 6 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) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6581.6077 -6581.6077 -6747.7156 -6747.7156 321.34692 321.34692 228764.92 228764.92 135.33011 135.33011 5000 -6566.4765 -6566.4765 -6739.5738 -6739.5738 334.86849 334.86849 229428.18 229428.18 -66.964165 -66.964165 Loop time of 113.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.402 hous/ns, 8.388 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.95 | 117.95 | 117.95 | 0.0 | 98.93 Neigh | 0.77674 | 0.77674 | 0.77674 | 0.0 | 0.65 Comm | 0.13782 | 0.13782 | 0.13782 | 0.0 | 0.12 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.33039 | 0.33039 | 0.33039 | 0.0 | 0.28 Other | | 0.03031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54624e+06 ave 2.54624e+06 max 2.54624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546236 Ave neighs/atom = 636.559 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 298.589133859426, Press = -112.162220844336 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6610.9135 -6610.9135 -6763.0766 -6763.0766 294.36985 294.36985 228724.6 228724.6 -82.652946 -82.652946 6000 -6618.5926 -6618.5926 -6766.318 -6766.318 285.78481 285.78481 228141.37 228141.37 146.39937 146.39937 Loop time of 131.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.657 ns/day, 36.554 hours/ns, 7.599 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.11 | 130.11 | 130.11 | 0.0 | 98.88 Neigh | 0.98087 | 0.98087 | 0.98087 | 0.0 | 0.75 Comm | 0.13846 | 0.13846 | 0.13846 | 0.0 | 0.11 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.30432 | 0.30432 | 0.30432 | 0.0 | 0.23 Other | | 0.05669 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55411e+06 ave 2.55411e+06 max 2.55411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554108 Ave neighs/atom = 638.527 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 292.606073895046, Press = 3.29221694848277 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6618.5926 -6618.5926 -6766.318 -6766.318 285.78481 285.78481 228141.37 228141.37 146.39937 146.39937 7000 -6607.7259 -6607.7259 -6766.2709 -6766.2709 306.71608 306.71608 228903.42 228903.42 -181.42605 -181.42605 Loop time of 167.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.517 ns/day, 46.424 hours/ns, 5.983 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.16 | 165.16 | 165.16 | 0.0 | 98.82 Neigh | 1.1545 | 1.1545 | 1.1545 | 0.0 | 0.69 Comm | 0.30617 | 0.30617 | 0.30617 | 0.0 | 0.18 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.44143 | 0.44143 | 0.44143 | 0.0 | 0.26 Other | | 0.06162 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54668e+06 ave 2.54668e+06 max 2.54668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546680 Ave neighs/atom = 636.67 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.296237173009, Press = -9.36518613750158 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6607.7259 -6607.7259 -6766.2709 -6766.2709 306.71608 306.71608 228903.42 228903.42 -181.42605 -181.42605 8000 -6616.9172 -6616.9172 -6766.8021 -6766.8021 289.96245 289.96245 228267.02 228267.02 83.886578 83.886578 Loop time of 137.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.630 ns/day, 38.080 hours/ns, 7.295 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.4 | 135.4 | 135.4 | 0.0 | 98.77 Neigh | 1.0216 | 1.0216 | 1.0216 | 0.0 | 0.75 Comm | 0.19816 | 0.19816 | 0.19816 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.3903 | 0.3903 | 0.3903 | 0.0 | 0.28 Other | | 0.07479 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55548e+06 ave 2.55548e+06 max 2.55548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555484 Ave neighs/atom = 638.871 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.326078887065, Press = 1.84259699485791 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6616.9172 -6616.9172 -6766.8021 -6766.8021 289.96245 289.96245 228267.02 228267.02 83.886578 83.886578 9000 -6610.4613 -6610.4613 -6762.577 -6762.577 294.27818 294.27818 228704.14 228704.14 -79.330997 -79.330997 Loop time of 120.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.490 hours/ns, 8.294 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.21 | 119.21 | 119.21 | 0.0 | 98.88 Neigh | 0.78031 | 0.78031 | 0.78031 | 0.0 | 0.65 Comm | 0.17135 | 0.17135 | 0.17135 | 0.0 | 0.14 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33193 | 0.33193 | 0.33193 | 0.0 | 0.28 Other | | 0.06966 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54578e+06 ave 2.54578e+06 max 2.54578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545776 Ave neighs/atom = 636.444 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.573032974413, Press = -3.12680283016353 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6610.4613 -6610.4613 -6762.577 -6762.577 294.27818 294.27818 228704.14 228704.14 -79.330997 -79.330997 10000 -6619.6538 -6619.6538 -6769.4184 -6769.4184 289.72968 289.72968 228238.51 228238.51 67.352048 67.352048 Loop time of 119.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.216 hours/ns, 8.363 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.26 | 118.26 | 118.26 | 0.0 | 98.90 Neigh | 0.8291 | 0.8291 | 0.8291 | 0.0 | 0.69 Comm | 0.13906 | 0.13906 | 0.13906 | 0.0 | 0.12 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30844 | 0.30844 | 0.30844 | 0.0 | 0.26 Other | | 0.04387 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55259e+06 ave 2.55259e+06 max 2.55259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552592 Ave neighs/atom = 638.148 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.541083369205, Press = 0.136966122636466 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6619.6538 -6619.6538 -6769.4184 -6769.4184 289.72968 289.72968 228238.51 228238.51 67.352048 67.352048 11000 -6620.0041 -6620.0041 -6770.0008 -6770.0008 290.17894 290.17894 228394.6 228394.6 -9.1069486 -9.1069486 Loop time of 119.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.212 hours/ns, 8.364 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.1 | 118.1 | 118.1 | 0.0 | 98.78 Neigh | 0.94168 | 0.94168 | 0.94168 | 0.0 | 0.79 Comm | 0.1746 | 0.1746 | 0.1746 | 0.0 | 0.15 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.28729 | 0.28729 | 0.28729 | 0.0 | 0.24 Other | | 0.06042 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54763e+06 ave 2.54763e+06 max 2.54763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547634 Ave neighs/atom = 636.909 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.46110761208, Press = -1.77019107236536 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6620.0041 -6620.0041 -6770.0008 -6770.0008 290.17894 290.17894 228394.6 228394.6 -9.1069486 -9.1069486 12000 -6611.8724 -6611.8724 -6764.6739 -6764.6739 295.60501 295.60501 228525.81 228525.81 -3.0542502 -3.0542502 Loop time of 120.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.454 hours/ns, 8.303 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.17 | 119.17 | 119.17 | 0.0 | 98.95 Neigh | 0.68883 | 0.681 | 0.83851 | 0.0 | 0.68 Comm | 0.14217 | 0.14217 | 0.14217 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34763 | 0.34763 | 0.34763 | 0.0 | 0.28 Other | | 0.06224 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55384e+06 ave 2.55384e+06 max 2.55384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553842 Ave neighs/atom = 638.461 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.440385690164, Press = 0.706649451494692 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6631.8219 -6631.8219 -6773.5465 -6773.5465 274.17585 274.17585 228306.06 228306.06 -46.994621 -46.994621 13000 -6631.0081 -6631.0081 -6773.5729 -6773.5729 275.80122 275.80122 228199.51 228199.51 9.7373469 9.7373469 Loop time of 109.443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.401 hours/ns, 9.137 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.23 | 108.23 | 108.23 | 0.0 | 98.89 Neigh | 0.74517 | 0.74517 | 0.74517 | 0.0 | 0.68 Comm | 0.13302 | 0.13302 | 0.13302 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28829 | 0.28829 | 0.28829 | 0.0 | 0.26 Other | | 0.04366 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55277e+06 ave 2.55277e+06 max 2.55277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552772 Ave neighs/atom = 638.193 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.307639903171, Press = 1.04018911658872 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6631.0081 -6631.0081 -6773.5729 -6773.5729 275.80122 275.80122 228199.51 228199.51 9.7373469 9.7373469 14000 -6634.3301 -6634.3301 -6775.8587 -6775.8587 273.79672 273.79672 228184.39 228184.39 -11.841165 -11.841165 Loop time of 119.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.114 hours/ns, 8.389 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.98 | 117.98 | 117.98 | 0.0 | 98.97 Neigh | 0.71577 | 0.71577 | 0.71577 | 0.0 | 0.60 Comm | 0.14527 | 0.14527 | 0.14527 | 0.0 | 0.12 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3378 | 0.3378 | 0.3378 | 0.0 | 0.28 Other | | 0.03089 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55235e+06 ave 2.55235e+06 max 2.55235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552350 Ave neighs/atom = 638.087 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.34936514621, Press = 0.686140766385479 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6634.3301 -6634.3301 -6775.8587 -6775.8587 273.79672 273.79672 228184.39 228184.39 -11.841165 -11.841165 15000 -6635.6137 -6635.6137 -6778.2621 -6778.2621 275.96288 275.96288 228166.47 228166.47 -27.416547 -27.416547 Loop time of 110.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.784 hours/ns, 9.024 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.58 | 109.58 | 109.58 | 0.0 | 98.88 Neigh | 0.73352 | 0.73352 | 0.73352 | 0.0 | 0.66 Comm | 0.21035 | 0.21035 | 0.21035 | 0.0 | 0.19 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.27062 | 0.27062 | 0.27062 | 0.0 | 0.24 Other | | 0.03109 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55328e+06 ave 2.55328e+06 max 2.55328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553284 Ave neighs/atom = 638.321 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.244106332904, Press = 0.595644283457026 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6635.6137 -6635.6137 -6778.2621 -6778.2621 275.96288 275.96288 228166.47 228166.47 -27.416547 -27.416547 16000 -6634.8502 -6634.8502 -6777.5877 -6777.5877 276.13534 276.13534 228076.73 228076.73 24.018975 24.018975 Loop time of 103.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.835 ns/day, 28.756 hours/ns, 9.660 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.54 | 102.54 | 102.54 | 0.0 | 99.05 Neigh | 0.50999 | 0.50999 | 0.50999 | 0.0 | 0.49 Comm | 0.15862 | 0.15862 | 0.15862 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28579 | 0.28579 | 0.28579 | 0.0 | 0.28 Other | | 0.03095 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55255e+06 ave 2.55255e+06 max 2.55255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552552 Ave neighs/atom = 638.138 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.294734975563, Press = 0.558214092498476 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6634.8502 -6634.8502 -6777.5877 -6777.5877 276.13534 276.13534 228076.73 228076.73 24.018975 24.018975 17000 -6635.7619 -6635.7619 -6775.729 -6775.729 270.77585 270.77585 228095.57 228095.57 24.63808 24.63808 Loop time of 111.481 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.967 hours/ns, 8.970 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.54 | 110.54 | 110.54 | 0.0 | 99.16 Neigh | 0.51385 | 0.51385 | 0.51385 | 0.0 | 0.46 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.12 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2585 | 0.2585 | 0.2585 | 0.0 | 0.23 Other | | 0.03634 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55239e+06 ave 2.55239e+06 max 2.55239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552388 Ave neighs/atom = 638.097 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.279310642063, Press = 0.25772640160035 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6635.7619 -6635.7619 -6775.729 -6775.729 270.77585 270.77585 228095.57 228095.57 24.63808 24.63808 18000 -6637.0645 -6637.0645 -6777.0156 -6777.0156 270.74494 270.74494 228356.21 228356.21 -117.99664 -117.99664 Loop time of 107.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.845 hours/ns, 9.307 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 | 106.16 | 106.16 | 106.16 | 0.0 | 98.81 Neigh | 0.82182 | 0.82182 | 0.82182 | 0.0 | 0.76 Comm | 0.15978 | 0.15978 | 0.15978 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25817 | 0.25817 | 0.25817 | 0.0 | 0.24 Other | | 0.044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55197e+06 ave 2.55197e+06 max 2.55197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551968 Ave neighs/atom = 637.992 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.298955603878, Press = 0.595780026297273 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6637.0645 -6637.0645 -6777.0156 -6777.0156 270.74494 270.74494 228356.21 228356.21 -117.99664 -117.99664 19000 -6635.0606 -6635.0606 -6777.1477 -6777.1477 274.87711 274.87711 227778.59 227778.59 183.64283 183.64283 Loop time of 108.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 30.008 hours/ns, 9.257 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.96 | 106.96 | 106.96 | 0.0 | 99.01 Neigh | 0.6041 | 0.6041 | 0.6041 | 0.0 | 0.56 Comm | 0.13676 | 0.13676 | 0.13676 | 0.0 | 0.13 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29834 | 0.29834 | 0.29834 | 0.0 | 0.28 Other | | 0.03106 | | | 0.03 Nlocal: 4000 ave 4000 maxm: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55456e+06 ave 2.55456e+06 max 2.55456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554564 Ave neighs/atom = 638.641 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.315612814912, Press = 0.413079058738148 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6657.6378 -6657.6378 -6788.0619 -6788.0619 252.3142 252.3142 227969.7 227969.7 -93.524878 -93.524878 20000 -6652.491 -6652.491 -6785.7228 -6785.7228 257.74588 257.74588 228192.91 228192.91 -168.22001 -168.22001 Loop time of 109.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.452 hours/ns, 9.122 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.55 | 108.55 | 108.55 | 0.0 | 99.01 Neigh | 0.60611 | 0.60611 | 0.60611 | 0.0 | 0.55 Comm | 0.13434 | 0.13434 | 0.13434 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29608 | 0.29608 | 0.29608 | 0.0 | 0.27 Other | | 0.04442 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55243e+06 ave 2.55243e+06 max 2.55243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552426 Ave neighs/atom = 638.106 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.350656899917, Press = 0.798618003467766 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6652.491 -6652.491 -6785.7228 -6785.7228 257.74588 257.74588 228192.91 228192.91 -168.22001 -168.22001 21000 -6655.8202 -6655.8202 -6788.765 -6788.765 257.19069 257.19069 227591.71 227591.71 102.14812 102.14812 Loop time of 98.0132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.226 hours/ns, 10.203 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.016 | 97.016 | 97.016 | 0.0 | 98.98 Neigh | 0.59077 | 0.59077 | 0.59077 | 0.0 | 0.60 Comm | 0.12005 | 0.12005 | 0.12005 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24211 | 0.24211 | 0.24211 | 0.0 | 0.25 Other | | 0.04463 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.56133e+06 ave 2.56133e+06 max 2.56133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2561326 Ave neighs/atom = 640.332 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.420025424816, Press = 1.21244974877898 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6655.8202 -6655.8202 -6788.765 -6788.765 257.19069 257.19069 227591.71 227591.71 102.14812 102.14812 22000 -6655.5316 -6655.5316 -6787.0582 -6787.0582 254.44714 254.44714 227352.24 227352.24 233.60758 233.60758 Loop time of 91.5783 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.438 hours/ns, 10.920 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.603 | 90.603 | 90.603 | 0.0 | 98.94 Neigh | 0.57991 | 0.57991 | 0.57991 | 0.0 | 0.63 Comm | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.13 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.24315 | 0.24315 | 0.24315 | 0.0 | 0.27 Other | | 0.03103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.5499e+06 ave 2.5499e+06 max 2.5499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549904 Ave neighs/atom = 637.476 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.420424106299, Press = 0.229828758885031 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6655.5316 -6655.5316 -6787.0582 -6787.0582 254.44714 254.44714 227352.24 227352.24 233.60758 233.60758 23000 -6661.0899 -6661.0899 -6790.0769 -6790.0769 249.53412 249.53412 227784.39 227784.39 -33.950157 -33.950157 Loop time of 98.1341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.259 hours/ns, 10.190 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.19 | 97.19 | 97.19 | 0.0 | 99.04 Neigh | 0.522 | 0.522 | 0.522 | 0.0 | 0.53 Comm | 0.12663 | 0.12663 | 0.12663 | 0.0 | 0.13 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.26406 | 0.26406 | 0.26406 | 0.0 | 0.27 Other | | 0.03152 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55309e+06 ave 2.55309e+06 max 2.55309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553094 Ave neighs/atom = 638.274 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.355295963203, Press = -4.87413971643868e-05 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6661.0899 -6661.0899 -6790.0769 -6790.0769 249.53412 249.53412 227784.39 227784.39 -33.950157 -33.950157 24000 -6658.0516 -6658.0516 -6787.3348 -6787.3348 250.10726 250.10726 228065.13 228065.13 -145.02954 -145.02954 Loop time of 93.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.847 hours/ns, 10.747 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.13 | 92.13 | 92.13 | 0.0 | 99.01 Neigh | 0.49669 | 0.49669 | 0.49669 | 0.0 | 0.53 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 0.13 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.26171 | 0.26171 | 0.26171 | 0.0 | 0.28 Other | | 0.0435 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55923e+06 ave 2.55923e+06 max 2.55923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2559228 Ave neighs/atom = 639.807 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.378884006007, Press = 0.4210942507208 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6658.0516 -6658.0516 -6787.3348 -6787.3348 250.10726 250.10726 228065.13 228065.13 -145.02954 -145.02954 25000 -6653.9998 -6653.9998 -6785.8982 -6785.8982 255.16625 255.16625 227834.65 227834.65 1.9104273 1.9104273 Loop time of 118.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.807 hours/ns, 8.467 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.72 | 116.72 | 116.72 | 0.0 | 98.82 Neigh | 0.86434 | 0.86434 | 0.86434 | 0.0 | 0.73 Comm | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.13 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33886 | 0.33886 | 0.33886 | 0.0 | 0.29 Other | | 0.03064 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.5585e+06 ave 2.5585e+06 max 2.5585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2558496 Ave neighs/atom = 639.624 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.35782718813, Press = 0.684472918120692 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6653.9998 -6653.9998 -6785.8982 -6785.8982 255.16625 255.16625 227834.65 227834.65 1.9104273 1.9104273 26000 -6656.623 -6656.623 -6788.353 -6788.353 254.84061 254.84061 227598.41 227598.41 92.754305 92.754305 Loop time of 139.601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.619 ns/day, 38.778 hours/ns, 7.163 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.65 | 137.65 | 137.65 | 0.0 | 98.60 Neigh | 1.283 | 1.283 | 1.283 | 0.0 | 0.92 Comm | 0.22648 | 0.22648 | 0.22648 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39778 | 0.39778 | 0.39778 | 0.0 | 0.28 Other | | 0.0442 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55385e+06 ave 2.55385e+06 max 2.55385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553852 Ave neighs/atom = 638.463 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.36121870929, Press = 0.435783548533711 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6656.623 -6656.623 -6788.353 -6788.353 254.84061 254.84061 227598.41 227598.41 92.754305 92.754305 27000 -6657.8941 -6657.8941 -6787.7597 -6787.7597 251.23381 251.23381 227502.3 227502.3 140.53202 140.53202 Loop time of 124.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.550 hours/ns, 8.040 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.31 | 123.31 | 123.31 | 0.0 | 99.14 Neigh | 0.53014 | 0.53014 | 0.53014 | 0.0 | 0.43 Comm | 0.17974 | 0.17974 | 0.17974 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31382 | 0.31382 | 0.31382 | 0.0 | 0.25 Other | | 0.04403 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55714e+06 ave 2.55714e+06 max 2.55714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2557140 Ave neighs/atom = 639.285 Neighbor list builds = 4 Dangerous builds = 0 227794.300253878 LAMMPS calculation completed