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 = 0.000788927 secs 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 -34346.739 -34346.739 -34691.2 -34691.2 333.15 333.15 160187.03 160187.03 2296.8467 2296.8467 1000 -33974.059 -33974.059 -34339.088 -34339.088 353.04263 353.04263 161099.81 161099.81 101.38098 101.38098 Loop time of 75.1909 on 1 procs for 1000 steps with 8000 atoms Performance: 1.149 ns/day, 20.886 hours/ns, 13.299 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.133 | 74.133 | 74.133 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.20 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.80874 | 0.80874 | 0.80874 | 0.0 | 1.08 Other | | 0.09584 | | | 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 -33974.059 -33974.059 -34339.088 -34339.088 353.04263 353.04263 161099.81 161099.81 101.38098 101.38098 2000 -34010.301 -34010.301 -34333.814 -34333.814 312.89026 312.89026 161165.58 161165.58 -489.06007 -489.06007 Loop time of 80.2233 on 1 procs for 1000 steps with 8000 atoms Performance: 1.077 ns/day, 22.284 hours/ns, 12.465 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.213 | 79.213 | 79.213 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16405 | 0.16405 | 0.16405 | 0.0 | 0.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.77057 | 0.77057 | 0.77057 | 0.0 | 0.96 Other | | 0.07596 | | | 0.09 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: 273308 ave 273308 max 273308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273308 Ave neighs/atom = 34.1635 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 -34010.301 -34010.301 -34333.814 -34333.814 312.89026 312.89026 161165.58 161165.58 -489.06007 -489.06007 3000 -33992.263 -33992.263 -34353.312 -34353.312 349.19304 349.19304 161156.85 161156.85 -370.03809 -370.03809 Loop time of 79.8605 on 1 procs for 1000 steps with 8000 atoms Performance: 1.082 ns/day, 22.183 hours/ns, 12.522 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.884 | 78.884 | 78.884 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054086 | 0.054086 | 0.054086 | 0.0 | 0.07 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.81118 | 0.81118 | 0.81118 | 0.0 | 1.02 Other | | 0.1111 | | | 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: 273072 ave 273072 max 273072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273072 Ave neighs/atom = 34.134 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 -33992.263 -33992.263 -34353.312 -34353.312 349.19304 349.19304 161156.85 161156.85 -370.03809 -370.03809 4000 -33998.837 -33998.837 -34336.388 -34336.388 326.46641 326.46641 161055.43 161055.43 267.75358 267.75358 Loop time of 82.3502 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.875 hours/ns, 12.143 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.47 | 81.47 | 81.47 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13443 | 0.13443 | 0.13443 | 0.0 | 0.16 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.69025 | 0.69025 | 0.69025 | 0.0 | 0.84 Other | | 0.05582 | | | 0.07 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: 272820 ave 272820 max 272820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272820 Ave neighs/atom = 34.1025 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 -33998.837 -33998.837 -34336.388 -34336.388 326.46641 326.46641 161055.43 161055.43 267.75358 267.75358 5000 -34001.127 -34001.127 -34357.019 -34357.019 344.20605 344.20605 160994.83 160994.83 557.36629 557.36629 Loop time of 79.6002 on 1 procs for 1000 steps with 8000 atoms Performance: 1.085 ns/day, 22.111 hours/ns, 12.563 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.659 | 78.659 | 78.659 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17386 | 0.17386 | 0.17386 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.69155 | 0.69155 | 0.69155 | 0.0 | 0.87 Other | | 0.07605 | | | 0.10 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: 273146 ave 273146 max 273146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273146 Ave neighs/atom = 34.1433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.812160270698, Press = -169.703434997345 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 -34001.127 -34001.127 -34357.019 -34357.019 344.20605 344.20605 160994.83 160994.83 557.36629 557.36629 6000 -33993.709 -33993.709 -34333.371 -34333.371 328.50842 328.50842 161141.86 161141.86 -225.65112 -225.65112 Loop time of 79.7338 on 1 procs for 1000 steps with 8000 atoms Performance: 1.084 ns/day, 22.148 hours/ns, 12.542 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.989 | 78.989 | 78.989 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093229 | 0.093229 | 0.093229 | 0.0 | 0.12 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.51622 | 0.51622 | 0.51622 | 0.0 | 0.65 Other | | 0.1355 | | | 0.17 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: 272904 ave 272904 max 272904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272904 Ave neighs/atom = 34.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586840702505, Press = -41.4768178335546 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 -33993.709 -33993.709 -34333.371 -34333.371 328.50842 328.50842 161141.86 161141.86 -225.65112 -225.65112 7000 -34003.45 -34003.45 -34337.459 -34337.459 323.04177 323.04177 161263.19 161263.19 -1017.6725 -1017.6725 Loop time of 81.9346 on 1 procs for 1000 steps with 8000 atoms Performance: 1.055 ns/day, 22.760 hours/ns, 12.205 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.16 | 81.16 | 81.16 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073618 | 0.073618 | 0.073618 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.61505 | 0.61505 | 0.61505 | 0.0 | 0.75 Other | | 0.08557 | | | 0.10 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: 273182 ave 273182 max 273182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273182 Ave neighs/atom = 34.1478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959799786493, Press = -6.91142655800807 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 -34003.45 -34003.45 -34337.459 -34337.459 323.04177 323.04177 161263.19 161263.19 -1017.6725 -1017.6725 8000 -33992.791 -33992.791 -34339.63 -34339.63 335.44973 335.44973 161127.37 161127.37 -132.17639 -132.17639 Loop time of 80.6359 on 1 procs for 1000 steps with 8000 atoms Performance: 1.071 ns/day, 22.399 hours/ns, 12.401 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.542 | 79.542 | 79.542 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12407 | 0.12407 | 0.12407 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.85351 | 0.85351 | 0.85351 | 0.0 | 1.06 Other | | 0.1164 | | | 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: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.1037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078798161135, Press = 0.361635929314766 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 -33992.791 -33992.791 -34339.63 -34339.63 335.44973 335.44973 161127.37 161127.37 -132.17639 -132.17639 9000 -34002.063 -34002.063 -34344.791 -34344.791 331.47392 331.47392 161039.42 161039.42 351.41443 351.41443 Loop time of 79.7883 on 1 procs for 1000 steps with 8000 atoms Performance: 1.083 ns/day, 22.163 hours/ns, 12.533 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.893 | 78.893 | 78.893 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.67578 | 0.67578 | 0.67578 | 0.0 | 0.85 Other | | 0.1058 | | | 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: 272950 ave 272950 max 272950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272950 Ave neighs/atom = 34.1187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.026286988394, Press = -1.18933704893262 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 -34002.063 -34002.063 -34344.791 -34344.791 331.47392 331.47392 161039.42 161039.42 351.41443 351.41443 10000 -33997.408 -33997.408 -34341.596 -34341.596 332.88621 332.88621 161046.26 161046.26 352.26461 352.26461 Loop time of 79.7868 on 1 procs for 1000 steps with 8000 atoms Performance: 1.083 ns/day, 22.163 hours/ns, 12.533 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.799 | 78.799 | 78.799 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.19 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.77806 | 0.77806 | 0.77806 | 0.0 | 0.98 Other | | 0.05566 | | | 0.07 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: 273058 ave 273058 max 273058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273058 Ave neighs/atom = 34.1322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129824790661, Press = -4.14971253842157 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 -33997.408 -33997.408 -34341.596 -34341.596 332.88621 332.88621 161046.26 161046.26 352.26461 352.26461 11000 -33997.607 -33997.607 -34341.199 -34341.199 332.30925 332.30925 161173.62 161173.62 -459.67891 -459.67891 Loop time of 77.3641 on 1 procs for 1000 steps with 8000 atoms Performance: 1.117 ns/day, 21.490 hours/ns, 12.926 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.564 | 76.564 | 76.564 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 0.17 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.62967 | 0.62967 | 0.62967 | 0.0 | 0.81 Other | | 0.03611 | | | 0.05 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: 273020 ave 273020 max 273020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273020 Ave neighs/atom = 34.1275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064887351305, Press = -4.82644460364115 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 -33997.607 -33997.607 -34341.199 -34341.199 332.30925 332.30925 161173.62 161173.62 -459.67891 -459.67891 12000 -34003.308 -34003.308 -34340.187 -34340.187 325.81627 325.81627 161269.77 161269.77 -1076.337 -1076.337 Loop time of 76.2936 on 1 procs for 1000 steps with 8000 atoms Performance: 1.132 ns/day, 21.193 hours/ns, 13.107 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.478 | 75.478 | 75.478 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074731 | 0.074731 | 0.074731 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64539 | 0.64539 76571 | 0.0 | 1.03 Other | | 0.05616 | | | 0.08 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: 272816 ave 272816 max 272816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272816 Ave neighs/atom = 34.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081062085361, Press = -5.92705374905048 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 -34044.28 -34044.28 -34360.282 -34360.282 305.62532 305.62532 161173.29 161173.29 -820.45925 -820.45925 13000 -34034.308 -34034.308 -34355.163 -34355.163 310.31906 310.31906 161132.82 161132.82 -485.48894 -485.48894 Loop time of 72.3638 on 1 procs for 1000 steps with 8000 atoms Performance: 1.194 ns/day, 20.101 hours/ns, 13.819 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.374 | 71.374 | 71.374 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17439 | 0.17439 | 0.17439 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.71839 | 0.71839 | 0.71839 | 0.0 | 0.99 Other | | 0.0969 | | | 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: 272814 ave 272814 max 272814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272814 Ave neighs/atom = 34.1018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152315854789, Press = -3.22856609184349 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 -34034.308 -34034.308 -34355.163 -34355.163 310.31906 310.31906 161132.82 161132.82 -485.48894 -485.48894 14000 -34042.319 -34042.319 -34362.594 -34362.594 309.7579 309.7579 161083.59 161083.59 -260.28445 -260.28445 Loop time of 71.5275 on 1 procs for 1000 steps with 8000 atoms Performance: 1.208 ns/day, 19.869 hours/ns, 13.981 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.647 | 70.647 | 70.647 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 0.15 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.69714 | 0.69714 | 0.69714 | 0.0 | 0.97 Other | | 0.07595 | | | 0.11 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: 272826 ave 272826 max 272826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272826 Ave neighs/atom = 34.1033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141880683125, Press = -2.14420690934044 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 -34042.319 -34042.319 -34362.594 -34362.594 309.7579 309.7579 161083.59 161083.59 -260.28445 -260.28445 15000 -34039.16 -34039.16 -34369.422 -34369.422 319.41768 319.41768 161099.44 161099.44 -350.8595 -350.8595 Loop time of 67.9117 on 1 procs for 1000 steps with 8000 atoms Performance: 1.272 ns/day, 18.864 hours/ns, 14.725 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.888 | 66.888 | 66.888 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072647 | 0.072647 | 0.072647 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.81513 | 0.81513 | 0.81513 | 0.0 | 1.20 Other | | 0.1358 | | | 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: 272812 ave 272812 max 272812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272812 Ave neighs/atom = 34.1015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.143593158907, Press = -1.8789513067662 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 -34039.16 -34039.16 -34369.422 -34369.422 319.41768 319.41768 161099.44 161099.44 -350.8595 -350.8595 16000 -34047.443 -34047.443 -34370.821 -34370.821 312.7596 312.7596 161122.97 161122.97 -563.96045 -563.96045 Loop time of 68.0821 on 1 procs for 1000 steps with 8000 atoms Performance: 1.269 ns/day, 18.912 hours/ns, 14.688 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.234 | 67.234 | 67.234 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17442 | 0.17442 | 0.17442 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5961 | 0.5961 | 0.5961 | 0.0 | 0.88 Other | | 0.07793 | | | 0.11 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: 272806 ave 272806 max 272806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272806 Ave neighs/atom = 34.1007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.003645370332, Press = -1.53535833837861 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 -34047.443 -34047.443 -34370.821 -34370.821 312.7596 312.7596 161122.97 161122.97 -563.96045 -563.96045 17000 -34042.347 -34042.347 -34356.463 -34356.463 303.80201 303.80201 161206.51 161206.51 -1020.8412 -1020.8412 Loop time of 71.177 on 1 procs for 1000 steps with 8000 atoms Performance: 1.214 ns/day, 19.771 hours/ns, 14.049 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.237 | 70.237 | 70.237 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053796 | 0.053796 | 0.053796 | 0.0 | 0.08 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.85028 | 0.85028 | 0.85028 | 0.0 | 1.19 Other | | 0.03583 | | | 0.05 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: 272688 ave 272688 max 272688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272688 Ave neighs/atom = 34.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981347466346, Press = -1.16033555085271 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 -34042.347 -34042.347 -34356.463 -34356.463 303.80201 303.80201 161206.51 161206.51 -1020.8412 -1020.8412 18000 -34037.261 -34037.261 -34360.404 -34360.404 312.53202 312.53202 161203.32 161203.32 -953.64076 -953.64076 Loop time of 80.2049 on 1 procs for 1000 steps with 8000 atoms Performance: 1.077 ns/day, 22.279 hours/ns, 12.468 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.374 | 79.374 | 79.374 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13091 | 0.13091 | 0.13091 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.60396 | 0.60396 | 0.60396 | 0.0 | 0.75 Other | | 0.09561 | | | 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: 272942 ave 272942 max 272942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272942 Ave neighs/atom = 34.1178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951947614077, Press = -0.632324651406177 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 -34037.261 -34037.261 -34360.404 -34360.404 312.53202 312.53202 161203.32 161203.32 -953.64076 -953.64076 19000 -34039.782 -34039.782 -34366 -34366 315.5062 315.5062 161153.56 161153.56 -691.27786 -691.27786 Loop time of 77.559 on 1 procs for 1000 steps with 8000 atoms Performance: 1.114 ns/day, 21.544 hours/ns, 12.893 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.597 | 76.597 | 76.597 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.67194 | 0.67194 | 0.67194 | 0.0 | 0.87 Other | | 0.136 | | | 0.18 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: 272748 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.0935 Neighbor list builds =gerous builds = 0 flag: Temp = 292.94394751928, Press = 0.282659786376461 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 -34080.194 -34080.194 -34382.146 -34382.146 292.0375 292.0375 160946.79 160946.79 288.19928 288.19928 20000 -34084.752 -34084.752 -34383.785 -34383.785 289.21384 289.21384 161055.64 161055.64 -418.03713 -418.03713 Loop time of 75.372 on 1 procs for 1000 steps with 8000 atoms Performance: 1.146 ns/day, 20.937 hours/ns, 13.268 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.463 | 74.463 | 74.463 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094554 | 0.094554 | 0.094554 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.71737 | 0.71737 | 0.71737 | 0.0 | 0.95 Other | | 0.09658 | | | 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: 272640 ave 272640 max 272640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272640 Ave neighs/atom = 34.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9709698284, Press = -0.203714235066782 Setting up Verlet run ... Unit style : metal Current step : 20000 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 20000 -34084.752 -34084.752 -34383.785 -34383.785 289.21384 289.21384 161055.64 161055.64 -418.03713 -418.03713 21000 -34082.126 -34082.126 -34385.529 -34385.529 293.4398 293.4398 161090.15 161090.15 -624.8906 -624.8906 Loop time of 72.5685 on 1 procs for 1000 steps with 8000 atoms Performance: 1.191 ns/day, 20.158 hours/ns, 13.780 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.771 | 71.771 | 71.771 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094007 | 0.094007 | 0.094007 | 0.0 | 0.13 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.64665 | 0.64665 | 0.64665 | 0.0 | 0.89 Other | | 0.05662 | | | 0.08 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: 272600 ave 272600 max 272600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272600 Ave neighs/atom = 34.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.053713326317, Press = -1.23314957915078 Setting up Verlet run ... Unit style : metal Current step : 21000 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 21000 -34082.126 -34082.126 -34385.529 -34385.529 293.4398 293.4398 161090.15 161090.15 -624.8906 -624.8906 22000 -34077.383 -34077.383 -34382.29 -34382.29 294.89441 294.89441 161024.31 161024.31 -180.45982 -180.45982 Loop time of 72.0213 on 1 procs for 1000 steps with 8000 atoms Performance: 1.200 ns/day, 20.006 hours/ns, 13.885 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.151 | 71.151 | 71.151 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19475 | 0.19475 | 0.19475 | 0.0 | 0.27 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61749 | 0.61749 | 0.61749 | 0.0 | 0.86 Other | | 0.05782 | | | 0.08 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: 272640 ave 272640 max 272640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272640 Ave neighs/atom = 34.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.09568746452, Press = -1.87321835392798 Setting up Verlet run ... Unit style : metal Current step : 22000 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 22000 -34077.383 -34077.383 -34382.29 -34382.29 294.89441 294.89441 161024.31 161024.31 -180.45982 -180.45982 23000 -34085.687 -34085.687 -34386.848 -34386.848 291.27201 291.27201 160909 160909 480.86154 480.86154 Loop time of 66.9812 on 1 procs for 1000 steps with 8000 atoms Performance: 1.290 ns/day, 18.606 hours/ns, 14.930 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.05 | 66.05 | 66.05 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075099 | 0.075099 | 0.075099 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.77933 | 0.77933 | 0.77933 | 0.0 | 1.16 Other | | 0.07688 | | | 0.11 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: 272748 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.0935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.096878662163, Press = -1.484112606283 Setting up Verlet run ... Unit style : metal Current step : 23000 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 23000 -34085.687 -34085.687 -34386.848 -34386.848 291.27201 291.27201 160909 160909 480.86154 480.86154 24000 -34075.381 -34075.381 -34384.559 -34384.559 299.0256 299.0256 160883.88 160883.88 699.98845 699.98845 Loop time of 65.6621 on 1 procs for 1000 steps with 8000 atoms Performance: 1.316 ns/day, 18.239 hours/ns, 15.229 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.794 | 64.794 | 64.794 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13517 | 0.13517 | 0.13517 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.61497 | 0.61497 | 0.61497 | 0.0 | 0.94 Other | | 0.1174 | | | 0.18 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: 272660 ave 272660 max 272660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272660 Ave neighs/atom = 34.0825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.096408813023, Press = -0.414080495522929 Setting up Verlet run ... Unit style : metal Current step : 24000 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 24000 -34075.381 -34075.381 -34384.559 -34384.559 299.0256 299.0256 160883.88 160883.88 699.98845 699.98845 25000 -34084.918 -34084.918 -34383.186 -34383.186 288.47376 288.47376 160954.77 160954.77 187.62013 187.62013 Loop time of 66.188 on 1 procs for 1000 steps with 8000 atoms Performance: 1.305 ns/day, 18.386 hours/ns, 15.108 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.342 | 65.342 | 65.342 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11545 | 0.11545 | 0.11545 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.67345 | 0.67345 | 0.67345 | 0.0 | 1.02 Other | | 0.05737 | | | 0.09 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: 272696 ave 272696 max 272696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272696 Ave neighs/atom = 34.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.163923488301, Press = 0.356493518659617 Setting up Verlet run ... Unit style : metal Current step : 25000 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 25000 -34084.918 -34084.918 -34383.186 -34383.186 288.47376 288.47376 160954.77 160954.77 187.62013 187.62013 26000 -34077.364 -34077.364 -34378.149 -34378.149 290.90779 290.90779 161118.31 161118.31 -759.81245 -759.81245 Loop time of 66.6739 on 1 procs for 1000 steps with 8000 atoms Performance: 1.296 ns/day, 18.521 hours/ns, 14.998 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.749 | 65.749 | 65.749 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12545 | 0.12545 | 0.12545 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.71738 | 0.71738 | 0.71738 | 0.0 | 1.08 Other | | 0.08169 | | | 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: 272748 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.0935 Neighbor list builds = 0 Dangerous builds = 0 160989.281183697 LAMMPS calculation completed