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 = 4.15294 4.15294 4.15294 Created orthogonal box = (0 0 0) to (41.5294 41.5294 41.5294) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000550985 secs Initial system volume: 71625.6098648055 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11960.611 -11960.611 -12132.82 -12132.82 333.15 333.15 71625.61 71625.61 2568.0396 2568.0396 1000 -11761.535 -11761.535 -11943.416 -11943.416 351.86066 351.86066 73036.83 73036.83 2297.114 2297.114 Loop time of 18.7994 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.193 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.378 | 18.378 | 18.378 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059293 | 0.059293 | 0.059293 | 0.0 | 0.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32201 | 0.32201 | 0.32201 | 0.0 | 1.71 Other | | 0.04008 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11761.535 -11761.535 -11943.416 -11943.416 351.86066 351.86066 73036.83 73036.83 2297.114 2297.114 2000 -11784.292 -11784.292 -11952.205 -11952.205 324.83914 324.83914 73065.969 73065.969 427.11525 427.11525 Loop time of 21.3724 on 1 procs for 1000 steps with 4000 atoms Performance: 4.043 ns/day, 5.937 hours/ns, 46.789 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.773 | 20.773 | 20.773 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089187 | 0.089187 | 0.089187 | 0.0 | 0.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.49001 | 0.49001 | 0.49001 | 0.0 | 2.29 Other | | 0.01998 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405114 ave 405114 max 405114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405114 Ave neighs/atom = 101.278 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) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11826.59 -11826.59 -11975.029 -11975.029 287.16417 287.16417 72857.739 72857.739 710.0642 710.0642 3000 -11827.303 -11827.303 -11975.269 -11975.269 286.25057 286.25057 72848.324 72848.324 720.98093 720.98093 Loop time of 20.8199 on 1 procs for 1000 steps with 4000 atoms Performance: 4.150 ns/day, 5.783 hours/ns, 48.031 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 | 20.42 | 20.42 | 20.42 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059373 | 0.059373 | 0.059373 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28042 | 0.28042 | 0.28042 | 0.0 | 1.35 Other | | 0.06021 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404116 ave 404116 max 404116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404116 Ave neighs/atom = 101.029 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) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11827.303 -11827.303 -11975.269 -11975.269 286.25057 286.25057 72848.324 72848.324 720.98093 720.98093 4000 -11823.773 -11823.773 -11975.939 -11975.939 294.3746 294.3746 72923.48 72923.48 -607.53786 -607.53786 Loop time of 22.6324 on 1 procs for 1000 steps with 4000 atoms Performance: 3.818 ns/day, 6.287 hours/ns, 44.184 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.103 | 22.103 | 22.103 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079509 | 0.079509 | 0.079509 | 0.0 | 0.35 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.40981 | 0.40981 | 0.40981 | 0.0 | 1.81 Other | | 0.04 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404600 ave 404600 max 404600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404600 Ave neighs/atom = 101.15 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) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11823.773 -11823.773 -11975.939 -11975.939 294.3746 294.3746 72923.48 72923.48 -607.53786 -607.53786 5000 -11822.272 -11822.272 -11976.178 -11976.178 297.74097 297.74097 72917.5 72917.5 -580.0829 -580.0829 Loop time of 21.0826 on 1 procs for 1000 steps with 4000 atoms Performance: 4.098 ns/day, 5.856 hours/ns, 47.432 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.582 | 20.582 | 20.582 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059613 | 0.059613 | 0.059613 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38066 | 0.38066 | 0.38066 | 0.0 | 1.81 Other | | 0.06006 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402802 ave 402802 max 402802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402802 Ave neighs/atom = 100.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.141023224506, Press = -337.965951689776 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11822.272 -11822.272 -11976.178 -11976.178 297.74097 297.74097 72917.5 72917.5 -580.0829 -580.0829 6000 -11827.337 -11827.337 -11977.282 -11977.282 290.08037 290.08037 72866.717 72866.717 174.44541 174.44541 Loop time of 21.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.045 ns/day, 5.934 hours/ns, 46.812 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.87 | 20.87 | 20.87 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079792 | 0.079792 | 0.079792 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37277 | 0.37277 | 0.37277 | 0.0 | 1.74 Other | | 0.03989 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402726 ave 402726 max 402726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402726 Ave neighs/atom = 100.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.549322626779, Press = 5.17431986896826 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11827.337 -11827.337 -11977.282 -11977.282 290.08037 290.08037 72866.717 72866.717 174.44541 174.44541 7000 -11824.13 -11824.13 -11974.232 -11974.232 290.38258 290.38258 72936.882 72936.882 -565.46482 -565.46482 Loop time of 20.918 on 1 procs for 1000 steps with 4000 atoms Performance: 4.130 ns/day, 5.811 hours/ns, 47.806 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 | 20.414 | 20.414 | 20.414 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059502 | 0.059502 | 0.059502 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42429 | 0.42429 | 0.42429 | 0.0 | 2.03 Other | | 0.01993 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403616 ave 403616 max 403616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403616 Ave neighs/atom = 100.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976176335011, Press = -15.4585133804403 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11824.13 -11824.13 -11974.232 -11974.232 290.38258 290.38258 72936.882 72936.882 -565.46482 -565.46482 8000 -11824.437 -11824.437 -11974.791 -11974.791 290.86949 290.86949 72900.304 72900.304 -76.117536 -76.117536 Loop time of 20.7456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.165 ns/day, 5.763 hours/ns, 48.203 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.23 | 20.23 | 20.23 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059775 | 0.059775 | 0.059775 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43582 | 0.43582 | 0.43582 | 0.0 | 2.10 Other | | 0.02039 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402678 ave 402678 max 402678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402678 Ave neighs/atom = 100.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.182052973751, Press = -11.8744673942211 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11824.437 -11824.437 -11974.791 -11974.791 290.86949 290.86949 72900.304 72900.304 -76.117536 -76.117536 9000 -11827.05 -11827.05 -11977.865 -11977.865 291.76297 291.76297 72792.175 72792.175 1523.6041 1523.6041 Loop time of 20.8823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.137 ns/day, 5.801 hours/ns, 47.887 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.38 | 20.38 | 20.38 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12981 | 0.12981 | 0.12981 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33121 | 0.33121 | 0.33121 | 0.0 | 1.59 Other | | 0.04139 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403354 ave 403354 max 403354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403354 Ave neighs/atom = 100.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000280665011, Press = 5.03993949058251 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11827.05 -11827.05 -11977.865 -11977.865 291.76297 291.76297 72792.175 72792.175 1523.6041 1523.6041 10000 -11823.02 -11823.02 -11976.432 -11976.432 296.78563 296.78563 72843.191 72843.191 765.9999 765.9999 Loop time of 20.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.245 ns/day, 5.653 hours/ns, 49.136 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.742 | 19.742 | 19.742 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099939 | 0.099939 | 0.099939 | 0.0 | 0.49 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.48972 | 0.48972 | 0.48972 | 0.0 | 2.41 Other | | 0.02036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404948 ave 404948 max 404948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404948 Ave neighs/atom = 101.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980316164098, Press = -1.91012361575167 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11823.02 -11823.02 -11976.432 -11976.432 296.78563 296.78563 72843.191 72843.191 765.9999 765.9999 11000 -11823.948 -11823.948 -11976.789 -11976.789 295.68208 295.68208 72820.285 72820.285 1208.7761 1208.7761 Loop time of 19.3979 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.552 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.82 | 18.82 | 18.82 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10983 | 0.10983 | 0.10983 | 0.0 | 0.57 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44823 | 0.44823 | 0.44823 | 0.0 | 2.31 Other | | 0.02018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403964 ave 403964 max 403964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403964 Ave neighs/atom = 100.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109220986497, Press = 2.79843289875877 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11823.948 -11823.948 -11976.789 -11976.789 295.68208 295.68208 72820.285 72820.285 1208.7761 1208.7761 12000 -11824.149 -11824.149 -11976.114 -11976.114 293.9872 293.9872 72862.766 72862.766 492.77315 492.77315 Loop time of 18.285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.690 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.792 | 17.792 | 17.792 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089689 | 0.089689 | 0.089689 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34364 | 0.34364 | 0.34364 | 0.0 | 1.88 Other | | 0.06014 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404582 ave 404582 max 404582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404582 Ave neighs/atom = 101.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.063002847482, Press = 1.39431363400493 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11824.149 -11824.149 -11976.114 -11976.114 293.9872 293.9872 72862.766 72862.766 492.77315 492.77315 13000 -11819.902 -11819.902 -11974.118 -11974.118 298.34137 298.34137 72880.6 72880.6 401.43285 401.43285 Loop time of 18.2398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.737 ns/day, 5.067 hours/ns, 54.825 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 | 17.667 | 17.667 | 17.667 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0713 | 0.0713 | 0.0713 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.44178 | 0.44178 | 0.44178 | 0.0 | 2.42 Other | | 0.06016 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403582 ave 403582 max 403582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403582 Ave neighs/atom = 100.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.035602128558, Press = 0.693003352009804 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11819.902 -11819.902 -11974.118 -11974.118 298.34137 298.34137 72880.6 72880.6 401.43285 401.43285 14000 -11823.243 -11823.243 -11975.524 -11975.524 294.59746 294.59746 72898.557 72898.557 -212.4162 -212.4162 Loop time of 15.9811 on 1 procs for 1000 steps with 4000 atoms Performance: 5.406 ns/day, 4.439 hours/ns, 62.574 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.596 | 15.596 | 15.596 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082352 | 0.082352 | 0.082352 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2825 | 0.2825 | 0.2825 | 0.0 | 1.77 Other | | 0.01994 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404048 ave 404048 max 404048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404048 Ave neighs/atom = 101.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.246274364555, Press = 0.923703120435264 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11823.243 -11823.243 -11975.524 -11975.524 294.59746 294.59746 72898.557 72898.557 -212.4162 -212.4162 15000 -11828.412 -11828.412 -11976.552 -11976.552 286.58781 286.58781 72930.703 72930.703 -887.92519 -887.92519 Loop time of 17.2634 on 1 procs for 1000 steps with 4000 atoms Performance: 5.005 ns/day, 4.795 hours/ns, 57.926 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.938 | 16.938 | 16.938 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039258 | 0.039258 | 0.039258 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24578 | 0.24578 | 0.24578 | 0.0 | 1.42 Other | | 0.03998 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403966 ave 403966 max 403966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403966 Ave neighs/atom = 100.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.25806412845, Press = 1.0042249777951 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11828.412 -11828.412 -11976.552 -11976.552 286.58781 286.58781 72930.703 72930.703 -887.92519 -887.92519 16000 -11822.358 -11822.358 -11975.388 -11975.388 296.04811 296.04811 72895.597 72895.597 -31.931959 -31.931959 Loop time of 14.5729 on 1 procs for 1000 steps with 4000 atoms Performance: 5.929 ns/day, 4.048 hours/ns, 68.621 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.251 | 14.251 | 14.251 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039156 | 0.039156 | 0.039156 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26301 | 0.26301 | 0.26301 | 0.0 | 1.80 Other | | 0.01988 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402300 ave 402300 max 402300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402300 Ave neighs/atom = 100.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.248655698464, Press = -0.397801843354989 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11822.358 -11822.358 -11975.388 -11975.388 296.04811 296.04811 72895.597 72895.597 -31.931959 -31.931959 17000 -11826.038 -11826.038 -11978.449 -11978.449 294.84924 294.84924 72796.965 72796.965 1470.1328 1470.1328 Loop time of 17.0347 on 1 procs for 1000 steps with 4000 atoms Performance: 5.072 ns/day, 4.732 hours/ns, 58.704 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.679 | 16.679 | 16.679 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058834 | 0.058834 | 0.058834 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26476 | 0.26476 | 0.26476 | 0.0 | 1.51 Other | | 0.03995 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401356 ave 401356 max 401356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401356 Ave neighs/atom = 100.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.244299819079, Press = 0.483011294078927 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11781.718 -11781.718 -11951.904 -11951.904 329.23651 329.23651 73145.496 73145.496 -1084.9058 -1084.9058 18000 -11781.281 -11781.281 -11954.591 -11954.591 335.27915 335.27915 72974.464 72974.464 1806.6153 1806.6153 Loop time of 16.2912 on 1 procs for 1000 steps with 4000 atoms Performance: 5.303 ns/day, 4.525 hours/ns, 61.383 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.018 | 16.018 | 16.018 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039168 | 0.039168 | 0.039168 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21416 | 0.21416 | 0.21416 | 0.0 | 1.31 Other | | 0.01991 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401258 ave 401258 max 401258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401258 Ave neighs/atom = 100.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.234470440061, Press = 0.268513560429173 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11781.281 -11781.281 -11954.591 -11954.591 335.27915 335.27915 72974.464 72974.464 1806.6153 1806.6153 19000 -11778.937 -11778.937 -11952.407 -11952.407 335.59073 335.59073 73090.304 73090.304 8.3856723 8.3856723 Loop time of 14.7663 on 1 procs for 1000 steps with 4000 atoms Performance: 5.851 ns/day, 4.102 hours/ns, 67.722 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 | 14.38 | 14.38 | 14.38 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05978 | 0.05978 | 0.05978 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28592 | 0.28592 | 0.28592 | 0.0 | 1.94 Other | | 0.04019 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403824 ave 403824 max 403824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403824 Ave neighs/atom = 100.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.246005900616, Press = -2.9362899148762 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11778.937 -11778.937 -11952.407 -11952.407 335.59073 335.59073 73090.304 73090.304 8.3856723 8.3856723 20000 -11779.571 -11779.571 -11956.075 -11956.075 341.46024 341.46024 73113.525 73113.525 -917.64553 -917.64553 Loop time of 13.1446 on 1 procs for 1000 steps with 4000 atoms Performance: 6.573 ns/day, 3.651 hours/ns, 76.077 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.858 | 12.858 | 12.858 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059215 | 0.059215 | 0.059215 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20675 | 0.20675 | 0.20675 | 0.0 | 1.57 Other | | 0.02025 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402762 ave 402762 max 402762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402762 Ave neighs/atom = 100.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.251574344099, Press = 0.945635497667157 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11779.571 -11779.571 -11956.075 -11956.075 341.46024 341.46024 73113.525 73113.525 -917.64553 -917.64553 21000 -11781.124 -11781.124 -11955.162 -11955.162 336.68951 336.68951 73054.18 73054.18 248.51237 248.51237 Loop time of 15.59 on 1 procs for 1000 steps with 4000 atoms Performance: 5.542 ns/day, 4.331 hours/ns, 64.144 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.246 | 15.246 | 15.246 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059103 | 0.059103 | 0.059103 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24452 | 0.24452 | 0.24452 | 0.0 | 1.57 Other | | 0.03998 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401514 ave 401514 max 401514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401514 Ave neighs/atom = 100.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.323223780043, Press = 0.288968789991552 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11781.124 -11781.124 -11955.162 -11955.162 336.68951 336.68951 73054.18 73054.18 248.51237 248.51237 22000 -11780.726 -11780.726 -11954.015 -11954.015 335.24103 335.24103 73101.368 73101.368 -446.35918 -446.35918 Loop time of 12.7941 on 1 procs for 1000 steps with 4000 atoms Performance: 6.753 ns/day, 3.554 hours/ns, 78.161 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.513 | 12.513 | 12.513 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039031 | 0.039031 | 0.039031 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22212 | 0.22212 | 0.22212 | 0.0 | 1.74 Other | | 0.01969 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402984 ave 402984 max 402984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402984 Ave neighs/atom = 100.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.330777742679, Press = 0.580649926172419 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11780.726 -11780.726 -11954.015 -11954.015 335.24103 335.24103 73101.368 73101.368 -446.35918 -446.35918 23000 -11778.836 -11778.836 -11948.7 -11948.7 328.61488 328.61488 73209.266 73209.266 -1843.0682 -1843.0682 Loop time of 14.2516 on 1 procs for 1000 steps with 4000 atoms Performance: 6.062 ns/day, 3.959 hours/ns, 70.168 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.804 | 13.804 | 13.804 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082088 | 0.082088 | 0.082088 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32495 | 0.32495 | 0.32495 | 0.0 | 2.28 Other | | 0.04009 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402206 ave 402206 max 402206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402206 Ave neighs/atom = 100.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.320432576997, Press = -2.27519474187926 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11778.836 -11778.836 -11948.7 -11948.7 328.61488 328.61488 73209.266 73209.266 -1843.0682 -1843.0682 24000 -11779.177 -11779.177 -11953.066 -11953.066 336.40102 336.40102 73116.102 73116.102 -628.63954 -628.63954 Loop time of 12.2418 on 1 procs for 1000 steps with 4000 atoms Performance: 7.058 ns/day, 3.401 hours/ns, 81.687 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.917 | 11.917 | 11.917 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099221 | 0.099221 | 0.099221 | 0.0 | 0.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20529 | 0.20529 | 0.20529 | 0.0 | 1.68 Other | | 0.01989 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 400350 ave 400350 max 400350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400350 Ave neighs/atom = 100.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.351321486932, Press = 1.49671511030494 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11779.177 -11779.177 -11953.066 -11953.066 336.40102 336.40102 73116.102 73116.102 -628.63954 -628.63954 25000 -11784.413 -11784.413 -11954.567 -11954.567 329.17451 329.17451 73089.177 73089.177 -365.90677 -365.90677 Loop time of 13.03 on 1 procs for 1000 steps with 4000 atoms Performance: 6.631 ns/day, 3.619 hours/ns, 76.746 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.727 | 12.727 | 12.727 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22407 | 0.22407 | 0.22407 | 0.0 | 1.72 Other | | 0.02 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401798 ave 401798 max 401798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401798 Ave neighs/atom = 100.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415956786465, Press = 1.05156859768969 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11784.413 -11784.413 -11954.567 -11954.567 329.17451 329.17451 73089.177 73089.177 -365.90677 -365.90677 26000 -11779.688 -11779.688 -11953.306 -11953.306 335.87472 335.87472 73125.499 73125.499 -856.65457 -856.65457 Loop time of 12.9005 on 1 procs for 1000 steps with 4000 atoms Performance: 6.697 ns/day, 3.583 hours/ns, 77.516 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.557 | 12.557 | 12.557 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079193 | 0.079193 | 0.079193 | 0.0 | 0.61 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.24443 | 0.24443 | 0.24443 | 0.0 | 1.89 Other | | 0.02004 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401970 ave 401970 max 401970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401970 Ave neighs/atom = 100.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402482505665, Press = -1.29019730304664 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11779.688 -11779.688 -11953.306 -11953.306 335.87472 335.87472 73125.499 73125.499 -856.65457 -856.65457 27000 -11785.329 -11785.329 -11953.745 -11953.745 325.81111 325.81111 72973.467 72973.467 1867.4064 1867.4064 Loop time of 11.8248 on 1 procs for 1000 steps with 4000 atoms Performance: 7.307 ns/day, 3.285 hours/ns, 84.568 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.543 | 11.543 | 11.543 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059019 | 0.059019 | 0.059019 | 0.0 | 0.50 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.20332 | 0.20332 | 0.20332 | 0.0 | 1.72 Other | | 0.01973 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401858 ave 401858 max 401858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401858 Ave neighs/atom = 100.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.385173913679, Press = -2.09480371891252 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11785.329 -11785.329 -11953.745 -11953.745 325.81111 325.81111 72973.467 72973.467 1867.4064 1867.4064 28000 -11775.859 -11775.859 -11949.896 -11949.896 336.68771 336.68771 73110.258 73110.258 45.792642 45.792642 Loop time of 12.495 on 1 procs for 1000 steps with 4000 atoms Performance: 6.915 ns/day, 3.471 hours/ns, 80.032 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 | 12.192 | 12.192 | 12.192 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079062 | 0.079062 | 0.079062 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20421 | 0.20421 | 0.20421 | 0.0 | 1.63 Other | | 0.01974 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403748 ave 403748 max 403748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403748 Ave neighs/atom = 100.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404935823413, Press = -2.29341796156116 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11775.859 -11775.859 -11949.896 -11949.896 336.68771 336.68771 73110.258 73110.258 45.792642 45.792642 29000 -11777.624 -11777.624 -11950.862 -11950.862 335.13925 335.13925 73087.732 73087.732 234.67188 234.67188 Loop time of 13.5784 on 1 procs for 1000 steps with 4000 atoms Performance: 6.363 ns/day, 3.772 hours/ns, 73.646 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 | 13.177 | 13.177 | 13.177 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079062 | 0.079062 | 0.079062 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2626 | 0.2626 | 0.2626 | 0.0 | 1.93 Other | | 0.05978 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401930 ave 401930 max 401930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401930 Ave neighs/atom = 100.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428202858332, Press = 0.746363915352765 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11777.624 -11777.624 -11950.862 -11950.862 335.13925 335.13925 73087.732 73087.732 234.67188 234.67188 30000 -11784.206 -11784.206 -11952.522 -11952.522 325.61988 325.61988 73105.334 73105.334 -384.24206 -384.24206 Loop time of 17.6241 on 1 procs for 1000 steps with 4000 atoms Performance: 4.902 ns/day, 4.896 hours/ns, 56.741 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.119 | 17.119 | 17.119 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07942 | 0.07942 | 0.07942 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38544 | 0.38544 | 0.38544 | 0.0 | 2.19 Other | | 0.03998 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402156 ave 402156 max 402156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402156 Ave neighs/atom = 100.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453681132049, Press = 1.53659105620027 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11784.206 -11784.206 -11952.522 -11952.522 325.61988 325.61988 73105.334 73105.334 -384.24206 -384.24206 31000 -11780.265 -11780.265 -11953.339 -11953.339 334.82322 334.82322 73049.757 73049.757 565.79153 565.79153 Loop time of 16.7125 on 1 procs for 1000 steps with 4000 atoms Performance: 5.170 ns/day, 4.642 hours/ns, 59.835 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.189 | 16.189 | 16.189 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079719 | 0.079719 | 0.079719 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40421 | 0.40421 | 0.40421 | 0.0 | 2.42 Other | | 0.03991 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401848 ave 401848 max 401848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401848 Ave neighs/atom = 100.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466999869056, Press = 1.08038848474897 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11780.265 -11780.265 -11953.339 -11953.339 334.82322 334.82322 73049.757 73049.757 565.79153 565.79153 32000 -11777.049 -11777.049 -11952.883 -11952.883 340.16302 340.16302 73005.027 73005.027 1609.3996 1609.3996 Loop time of 17.9208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.801 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.404 | 17.404 | 17.404 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38581 | 0.38581 | 0.38581 | 0.0 | 2.15 Other | | 0.02026 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402998 ave 402998 max 402998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402998 Ave neighs/atom = 100.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45859559113, Press = -0.61533257166051 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11777.049 -11777.049 -11952.883 -11952.883 340.16302 340.16302 73005.027 73005.027 1609.3996 1609.3996 33000 -11780.432 -11780.432 -11950.126 -11950.126 328.28524 328.28524 73132.97 73132.97 -691.82031 -691.82031 Loop time of 16.9112 on 1 procs for 1000 steps with 4000 atoms Performance: 5.109 ns/day, 4.698 hours/ns, 59.132 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.407 | 16.407 | 16.407 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099448 | 0.099448 | 0.099448 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38531 | 0.38531 | 0.38531 | 0.0 | 2.28 Other | | 0.01991 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403900 ave 403900 max 403900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403900 Ave neighs/atom = 100.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432582468351, Press = -1.26995537334582 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11780.432 -11780.432 -11950.126 -11950.126 328.28524 328.28524 73132.97 73132.97 -691.82031 -691.82031 34000 -11775.524 -11775.524 -11951.877 -11951.877 341.1663 341.1663 73062.831 73062.831 639.11842 639.11842 Loop time of 17.2501 on 1 procs for 1000 steps with 4000 atoms Performance: 5.009 ns/day, 4.792 hours/ns, 57.971 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.86 | 16.86 | 16.86 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049882 | 0.049882 | 0.049882 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28 | 0.28 | 0.28 | 0.0 | 1.62 Other | | 0.0599 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402206 ave 402206 max 402206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402206 Ave neighs/atom = 100.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395289146767, Press = 0.100990202692276 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11775.524 -11775.524 -11951.877 -11951.877 341.1663 341.1663 73062.831 73062.831 639.11842 639.11842 35000 -11785.39 -11785.39 -11955.904 -11955.904 329.87138 329.87138 73124.531 73124.531 -1224.5845 -1224.5845 Loop time of 16.0951 on 1 procs for 1000 steps with 4000 atoms Performance: 5.368 ns/day, 4.471 hours/ns, 62.131 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.749 | 15.749 | 15.749 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059884 | 0.059884 | 0.059884 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26593 | 0.26593 | 0.26593 | 0.0 | 1.65 Other | | 0.01998 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402940 ave 402940 max 402940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402940 Ave neighs/atom = 100.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40667626367, Press = -0.156455440477966 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11785.39 -11785.39 -11955.904 -11955.904 329.87138 329.87138 73124.531 73124.531 -1224.5845 -1224.5845 36000 -11781.496 -11781.496 -11952.848 -11952.848 331.49106 331.49106 73085.381 73085.381 -22.978874 -22.978874 Loop time of 15.7347 on 1 procs for 1000 steps with 4000 atoms Performance: 5.491 ns/day, 4.371 hours/ns, 63.554 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.228 | 15.228 | 15.228 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099887 | 0.099887 | 0.099887 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38702 | 0.38702 | 0.38702 | 0.0 | 2.46 Other | | 0.02024 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401636 ave 401636 max 401636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401636 Ave neighs/atom = 100.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.329636668641, Press = -0.836767068321452 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11781.496 -11781.496 -11952.848 -11952.848 331.49106 331.49106 73085.381 73085.381 -22.978874 -22.978874 37000 -11789.656 -11789.656 -11959.383 -11959.383 328.3469 328.3469 73057.85 73057.85 -542.69717 -542.69717 Loop time of 16.0039 on 1 procs for 1000 steps with 4000 atoms Performance: 5.399 ns/day, 4.446 hours/ns, 62.485 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.7 | 15.7 | 15.7 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059645 | 0.059645 | 0.059645 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22461 | 0.22461 | 0.22461 | 0.0 | 1.40 Other | | 0.01971 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402720 ave 402720 max 402720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402720 Ave neighs/atom = 100.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.28761212107, Press = -0.522583811387496 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11789.656 -11789.656 -11959.383 -11959.383 328.3469 328.3469 73057.85 73057.85 -542.69717 -542.69717 38000 -11780.066 -11780.066 -11948.368 -11948.368 325.59106 325.59106 73196.189 73196.189 -1443.0318 -1443.0318 Loop time of 16.0381 on 1 procs for 1000 steps with 4000 atoms Performance: 5.387 ns/day, 4.455 hours/ns, 62.351 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.653 | 15.653 | 15.653 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10003 | 0.10003 | 0.10003 | 0.0 | 0.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26552 | 0.26552 | 0.26552 | 0.0 | 1.66 Other | | 0.0199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402340 ave 402340 max 402340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402340 Ave neighs/atom = 100.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221888634018, Press = 1.41175137560438 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11780.066 -11780.066 -11948.368 -11948.368 325.59106 325.59106 73196.189 73196.189 -1443.0318 -1443.0318 39000 -11785.692 -11785.692 -11954.82 -11954.82 327.19006 327.19006 73083.718 73083.718 -365.22669 -365.22669 Loop time of 15.8367 on 1 procs for 1000 steps with 4000 atoms Performance: 5.456 ns/day, 4.399 hours/ns, 63.144 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.552 | 15.552 | 15.552 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039612 | 0.039612 | 0.039612 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22536 | 0.22536 | 0.22536 | 0.0 | 1.42 Other | | 0.02009 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 400772 ave 400772 max 400772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400772 Ave neighs/atom = 100.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.24600720977, Press = -0.693943656572485 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11785.692 -11785.692 -11954.82 -11954.82 327.19006 327.19006 73083.718 73083.718 -365.22669 -365.22669 40000 -11777.789 -11777.789 -11951.527 -11951.527 336.1074 336.1074 73021.213 73021.213 1361.59 1361.59 Loop time of 16.9315 on 1 procs for 1000 steps with 4000 atoms Performance: 5.103 ns/day, 4.703 hours/ns, 59.062 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.524 | 16.524 | 16.524 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079548 | 0.079548 | 0.079548 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28751 | 0.28751 | 0.28751 | 0.0 | 1.70 Other | | 0.03999 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402122 ave 402122 max 402122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402122 Ave neighs/atom = 100.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276644503092, Press = 0.251997905100094 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11777.789 -11777.789 -11951.527 -11951.527 336.1074 336.1074 73021.213 73021.213 1361.59 1361.59 41000 -11782.789 -11782.789 -11954.124 -11954.124 331.45812 331.45812 73056.954 73056.954 347.72033 347.72033 Loop time of 14.122 on 1 procs for 1000 steps with 4000 atoms Performance: 6.118 ns/day, 3.923 hours/ns, 70.812 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.767 | 13.767 | 13.767 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080057 | 0.080057 | 0.080057 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23504 | 0.23504 | 0.23504 | 0.0 | 1.66 Other | | 0.04007 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403630 ave 403630 max 403630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403630 Ave neighs/atom = 100.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306169327155, Press = 0.21088163500995 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11782.789 -11782.789 -11954.124 -11954.124 331.45812 331.45812 73056.954 73056.954 347.72033 347.72033 42000 -11778.434 -11778.434 -11950.059 -11950.059 332.02116 332.02116 73005.517 73005.517 1929.1833 1929.1833 Loop time of 14.2462 on 1 procs for 1000 steps with 4000 atoms Performance: 6.065 ns/day, 3.957 hours/ns, 70.194 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.922 | 13.922 | 13.922 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059532 | 0.059532 | 0.059532 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24483 | 0.24483 | 0.24483 | 0.0 | 1.72 Other | | 0.01979 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402730 ave 402730 max 402730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402730 Ave neighs/atom = 100.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321328032992, Press = 0.423723239491772 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11778.434 -11778.434 -11950.059 -11950.059 332.02116 332.02116 73005.517 73005.517 1929.1833 1929.1833 43000 -11780.052 -11780.052 -11951.613 -11951.613 331.89715 331.89715 73161.158 73161.158 -1310.5657 -1310.5657 Loop time of 13.2278 on 1 procs for 1000 steps with 4000 atoms Performance: 6.532 ns/day, 3.674 hours/ns, 75.598 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 | 12.883 | 12.883 | 12.883 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059724 | 0.059724 | 0.059724 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26514 | 0.26514 | 0.26514 | 0.0 | 2.00 Other | | 0.01999 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403774 ave 403774 max 403774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403774 Ave neighs/atom = 100.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.380403902053, Press = 0.0205875241282249 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11780.052 -11780.052 -11951.613 -11951.613 331.89715 331.89715 73161.158 73161.158 -1310.5657 -1310.5657 44000 -11782.841 -11782.841 -11954.587 -11954.587 332.25493 332.25493 73022.206 73022.206 983.5345 983.5345 Loop time of 17.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 4.884 ns/day, 4.914 hours/ns, 56.523 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.366 | 17.366 | 17.366 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039994 | 0.039994 | 0.039994 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26611 | 0.26611 | 0.26611 | 0.0 | 1.50 Other | | 0.02019 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401278 ave 401278 max 401278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401278 Ave neighs/atom = 100.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373571818721, Press = 0.27018227842563 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11782.841 -11782.841 -11954.587 -11954.587 332.25493 332.25493 73022.206 73022.206 983.5345 983.5345 45000 -11779.45 -11779.45 -11952.216 -11952.216 334.22875 334.22875 73080.007 73080.007 240.701 240.701 Loop time of 18.5691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.853 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 | 18.081 | 18.081 | 18.081 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34773 | 0.34773 | 0.34773 | 0.0 | 1.87 Other | | 0.02028 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402768 ave 402768 max 402768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402768 Ave neighs/atom = 100.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363209916539, Press = -1.45438607375938 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11779.45 -11779.45 -11952.216 -11952.216 334.22875 334.22875 73080.007 73080.007 240.701 240.701 46000 -11783.149 -11783.149 -11956.298 -11956.298 334.96826 334.96826 73100.201 73100.201 -817.25286 -817.25286 Loop time of 18.2462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.068 hours/ns, 54.806 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 | 17.812 | 17.812 | 17.812 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07948 | 0.07948 | 0.07948 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29509 | 0.29509 | 0.29509 | 0.0 | 1.62 Other | | 0.05999 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402740 ave 402740 max 402740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402740 Ave neighs/atom = 100.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.38404699591, Press = 0.121558184125067 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11783.149 -11783.149 -11956.298 -11956.298 334.96826 334.96826 73100.201 73100.201 -817.25286 -817.25286 47000 -11788.743 -11788.743 -11957.444 -11957.444 326.36343 326.36343 73098.775 73098.775 -1008.5733 -1008.5733 Loop time of 18.1613 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.062 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 | 17.776 | 17.776 | 17.776 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039495 | 0.039495 | 0.039495 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30621 | 0.30621 | 0.30621 | 0.0 | 1.69 Other | | 0.03996 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401706 ave 401706 max 401706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401706 Ave neighs/atom = 100.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.334330211362, Press = 0.689026885562485 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11788.743 -11788.743 -11957.444 -11957.444 326.36343 326.36343 73098.775 73098.775 -1008.5733 -1008.5733 48000 -11781.095 -11781.095 -11951.487 -11951.487 329.63307 329.63307 73103.645 73103.645 -74.63952 -74.63952 Loop time of 18.3775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.414 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 | 18.01 | 18.01 | 18.01 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039837 | 0.039837 | 0.039837 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30789 | 0.30789 | 0.30789 | 0.0 | 1.68 Other | | 0.0201 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401812 ave 401812 max 401812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401812 Ave neighs/atom = 100.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.315695552142, Press = 0.291888754373089 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11781.095 -11781.095 -11951.487 -11951.487 329.63307 329.63307 73103.645 73103.645 -74.63952 -74.63952 49000 -11778.637 -11778.637 -11950.871 -11950.871 333.1983 333.1983 73157.925 73157.925 -1074.0009 -1074.0009 Loop time of 18.4078 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.325 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 | 17.962 | 17.962 | 17.962 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059746 | 0.059746 | 0.059746 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34564 | 0.34564 | 0.34564 | 0.0 | 1.88 Other | | 0.03994 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401890 ave 401890 max 401890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401890 Ave neighs/atom = 100.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296725265981, Press = 0.237654979453017 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11778.637 -11778.637 -11950.871 -11950.871 333.1983 333.1983 73157.925 73157.925 -1074.0009 -1074.0009 50000 -11779.624 -11779.624 -11953.566 -11953.566 336.50341 336.50341 73095.214 73095.214 -225.71438 -225.71438 Loop time of 17.8426 on 1 procs for 1000 steps with 4000 atoms Performance: 4.842 ns/day, 4.956 hours/ns, 56.046 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.145 | 17.145 | 17.145 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18011 | 0.18011 | 0.18011 | 0.0 | 1.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45665 | 0.45665 | 0.45665 | 0.0 | 2.56 Other | | 0.06035 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401252 ave 401252 max 401252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401252 Ave neighs/atom = 100.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.302175199062, Press = -0.28304001880537 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11779.624 -11779.624 -11953.566 -11953.566 336.50341 336.50341 73095.214 73095.214 -225.71438 -225.71438 51000 -11779.823 -11779.823 -11954.14 -11954.14 337.22717 337.22717 73099.693 73099.693 -398.96814 -398.96814 Loop time of 17.7019 on 1 procs for 1000 steps with 4000 atoms Performance: 4.881 ns/day, 4.917 hours/ns, 56.491 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Sectitask timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.775 | 17.775 | 17.775 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40609 | 0.40609 | 0.40609 | 0.0 | 2.22 Other | | 0.02061 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405768 ave 405768 max 405768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405768 Ave neighs/atom = 101.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.328251357294, Press = -0.473818214070678 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11841.913 -11841.913 -11983.445 -11983.445 273.80356 273.80356 72828.428 72828.428 -165.31812 -165.31812 52000 -11848.688 -11848.688 -11985.815 -11985.815 265.28172 265.28172 72842.734 72842.734 -788.86754 -788.86754 Loop time of 16.7056 on 1 procs for 1000 steps with 4000 atoms Performance: 5.172 ns/day, 4.640 hours/ns, 59.860 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.359 | 16.359 | 16.359 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06069 | 0.06069 | 0.06069 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24576 | 0.24576 | 0.24576 | 0.0 | 1.47 Other | | 0.04055 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404200 ave 404200 max 404200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404200 Ave neighs/atom = 101.05 Neighbor list builds = 0 Dangerous builds = 0 72797.0047472748 LAMMPS calculation completed