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 = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.010556 secs Initial system volume: 66430.070226323 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.751 -13267.751 -13439.96 -13439.96 333.15 333.15 66430.07 66430.07 2768.919 2768.919 1000 -13066.075 -13066.075 -13242.562 -13242.562 341.42487 341.42487 68288.121 68288.121 94.537203 94.537203 Loop time of 110.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.595 hours/ns, 9.079 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.46 | 109.46 | 109.46 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098508 | 0.098508 | 0.098508 | 0.0 | 0.09 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.55864 | 0.55864 | 0.55864 | 0.0 | 0.51 Other | | 0.02007 | | | 0.02 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: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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) = 15.1 | 15.1 | 15.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13066.075 -13066.075 -13242.562 -13242.562 341.42487 341.42487 68288.121 68288.121 94.537203 94.537203 2000 -13088.329 -13088.329 -13258.024 -13258.024 328.28707 328.28707 68131.921 68131.921 136.48907 136.48907 Loop time of 113.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.481 hours/ns, 8.824 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.71 | 112.71 | 112.71 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1185 | 0.1185 | 0.1185 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4257 | 0.4257 | 0.4257 | 0.0 | 0.38 Other | | 0.07937 | | | 0.07 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: 160092 ave 160092 max 160092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320184 ave64 ave 320364 max 320364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320364 Ave neighs/atom = 80.091 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) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13131.578 -13131.578 -13279.787 -13279.787 286.72093 286.72093 67880.454 67880.454 441.73113 441.73113 3000 -13122.272 -13122.272 -13273.816 -13273.816 293.17219 293.17219 67966.348 67966.348 183.18512 183.18512 Loop time of 112.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.323 hours/ns, 8.868 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.17 | 112.17 | 112.17 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17949 | 0.17949 | 0.17949 | 0.0 | 0.16 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.37774 | 0.37774 | 0.37774 | 0.0 | 0.33 Other | | 0.04012 | | | 0.04 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: 160341 ave 160341 max 160341 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320682 ave 320682 max 320682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320682 Ave neighs/atom = 80.1705 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) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13122.272 -13122.272 -13273.816 -13273.816 293.17219 293.17219 67966.348 67966.348 183.18512 183.18512 4000 -13128.516 -13128.516 -13279.702 -13279.702 292.48085 292.48085 67966.024 67966.024 -343.14244 -343.14244 Loop time of 108.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.025 hours/ns, 9.252 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.39 | 107.39 | 107.39 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15927 | 0.15927 | 0.15927 | 0.0 | 0.15 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.49608 | 0.49608 | 0.49608 | 0.0 | 0.46 Other | | 0.04 | | | 0.04 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: 160294 ave 160294 max 160294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320588 ave 320588 max 320588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320588 Ave neighs/atom = 80.147 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) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13128.516 -13128.516 -13279.702 -13279.702 292.48085 292.48085 67966.024 67966.024 -343.14244 -343.14244 5000 -13121.865 -13121.865 -13275.129 -13275.129 296.50067 296.50067 67913.626 67913.626 565.02997 565.02997 Loop time of 112.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.361 hours/ns, 8.858 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.28 | 112.28 | 112.28 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079225 | 0.079225 | 0.079225 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45495 | 0.45495 | 0.45495 | 0.0 | 0.40 Other | | 0.08045 | | | 0.07 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: 160319 ave 160319 max 160319 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320638 ave 320638 max 320638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320638 Ave neighs/atom = 80.1595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.469444402708, Press = -46.4370452165914 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13121.865 -13121.865 -13275.129 -13275.129 296.50067 296.50067 67913.626 67913.626 565.02997 565.02997 6000 -13129.152 -13129.152 -13280.274 -13280.274 292.35564 292.35564 68041.2 68041.2 -1093.2568 -1093.2568 Loop time of 111.221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.895 hours/ns, 8.991 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.52 | 110.52 | 110.52 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1392 | 0.1392 | 0.1392 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46178 | 0.46178 | 0.46178 | 0.0 | 0.42 Other | | 0.09992 | | | 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: 160374 ave 160374 max 160374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320748 ave 320748 max 320748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320748 Ave neighs/atom = 80.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.183152540814, Press = -13.2858209455104 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13129.152 -13129.152 -13280.274 -13280.274 292.35564 292.35564 68041.2 68041.2 -1093.2568 -1093.2568 7000 -13123.513 -13123.513 -13278.03 -13278.03 298.9244 298.9244 67904.83 67904.83 445.14944 445.14944 Loop time of 109.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.346 hours/ns, 9.154 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.6 | 108.6 | 108.6 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085634 | 0.085634 | 0.085634 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.457 | 0.457 | 0.457 | 0.0 | 0.42 Other | | 0.1001 | | | 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: 160198 ave 160198 max 160198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320396 ave 320396 max 320396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320396 Ave neighs/atom = 80.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.370429638352, Press = 18.0301254589633 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13123.513 -13123.513 -13278.03 -13278.03 298.9244 298.9244 67904.83 67904.83 445.14944 445.14944 8000 -13127.142 -13127.142 -13277.665 -13277.665 291.19615 291.19615 67948.661 67948.661 -18.186973 -18.186973 Loop time of 107.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.733 hours/ns, 9.342 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.39 | 106.39 | 106.39 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099195 | 0.099195 | 0.099195 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44595 | 0.44595 | 0.44595 | 0.0 | 0.42 Other | | 0.1 | | | 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: 160368 ave 160368 max 160368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320736 ave 320736 max 320736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320736 Ave neighs/atom = 80.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.158723198887, Press = -13.2273477003739 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13127.142 -13127.142 -13277.665 -13277.665 291.19615 291.19615 67948.661 67948.661 -18.186973 -18.186973 9000 -13124.419 -13124.419 -13276.154 -13276.154 293.54047 293.54047 67990.18 67990.18 -226.48496 -226.48496 Loop time of 106.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.551 hours/ns, 9.400 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.82 | 105.82 | 105.82 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079095 | 0.079095 | 0.079095 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42333 | 0.42333 | 0.42333 | 0.0 | 0.40 Other | | 0.05982 | | | 0.06 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: 160332 ave 160332 max 160332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320664 ave 320664 max 320664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320664 Ave neighs/atom = 80.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912119300686, Press = 4.7922853186369 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13124.419 -13124.419 -13276.154 -13276.154 293.54047 293.54047 67990.18 67990.18 -226.48496 -226.48496 10000 -13132.72 -13132.72 -13281.509 -13281.509 287.84222 287.84222 67846.888 67846.888 631.8015 631.8015 Loop time of 105.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.414 hours/ns, 9.444 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.39 | 105.39 | 105.39 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058644 | 0.058644 | 0.058644 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38192 | 0.38192 | 0.38192 | 0.0 | 0.36 Other | | 0.05998 | | | 0.06 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: 160296 ave 160296 max 160296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320592 ave 320592 max 320592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320592 Ave neighs/atom = 80.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.613618634572, Press = -1.45743744167521 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13132.72 -13132.72 -13281.509 -13281.509 287.84222 287.84222 67846.888 67846.888 631.8015 631.8015 11000 -13126.049 -13126.049 -13274.58 -13274.58 287.34186 287.34186 68004.009 68004.009 -302.92994 -302.92994 Loop time of 105.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.244 hours/ns, 9.499 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.87 | 104.87 | 104.87 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12345 | 0.12345 | 0.12345 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24163 | 0.24163 | 0.24163 | 0.0 | 0.23 Other | | 0.03971 | | | 0.04 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: 160430 ave 160430 max 160430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320860 ave 320860 max 320860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320860 Ave neighs/atom = 80.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.555289747861, Press = 0.770928346365487 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13126.049 -13126.049 -13274.58 -13274.58 287.34186 287.34186 68004.009 68004.009 -302.92994 -302.92994 12000 -13128.038 -13128.038 -13278.589 -13278.589 291.25131 291.25131 67864.159 67864.159 769.31289 769.31289 Loop time of 102.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.574 hours/ns, 9.721 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.43 | 102.43 | 102.43 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058771 | 0.058771 | 0.058771 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32084 | 0.32084 | 0.32084 | 0.0 | 0.31 Other | | 0.0597 | | | 0.06 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: 160185 ave 160185 max 160185 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320370 ave 320370 max 320370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320370 Ave neighs/atom = 80.0925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.432703998277, Press = 1.08080495476885 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13128.038 -13128.038 -13278.589 -13278.589 291.25131 291.25131 67864.159 67864.159 769.31289 769.31289 13000 -13124.963 -13124.963 -13275.908 -13275.908 292.01357 292.01357 68037.618 68037.618 -762.98603 -762.98603 Loop time of 104.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.903 hours/ns, 9.611 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.41 | 103.41 | 103.41 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078908 | 0.078908 | 0.078908 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50056 | 0.50056 | 0.50056 | 0.0 | 0.48 Other | | 0.05968 | | | 0.06 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: 160391 ave 160391 max 160391 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320782 ave 320782 max 320782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320782 Ave neighs/atom = 80.1955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.556076767199, Press = -3.35129807722775 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13124.963 -13124.963 -13275.908 -13275.908 292.01357 292.01357 68037.618 68037.618 -762.98603 -762.98603 14000 -13126.465 -13126.465 -13278.12 -13278.12 293.38652 293.38652 67884.358 67884.358 641.67557 641.67557 Loop time of 102.491 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.470 hours/ns, 9.757 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.76 | 101.76 | 101.76 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059403 | 0.059403 | 0.059403 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.57251 | 0.57251 | 0.57251 | 0.0 | 0.56 Other | | 0.1002 | | | 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: 160132 ave 160132 max 160132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320264 ave 320264 max 320264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320264 Ave neighs/atom = 80.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.604483633595, Press = 5.49609292447081 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13126.465 -13126.465 -13278.12 -13278.12 293.38652 293.38652 67884.358 67884.358 641.67557 641.67557 15000 -13130.539 -13130.539 -13280.42 -13280.42 289.95505 289.95505 67902.763 67902.763 157.4405 157.4405 Loop time of 98.1599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.267 hours/ns, 10.187 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.66 | 97.66 | 97.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098844 | 0.098844 | 0.098844 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3614 | 0.3614 | 0.3614 | 0.0 | 0.37 Other | | 0.0398 | | | 0.04 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: 160374 ave 160374 max 160374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320748 ave 320748 max 320748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320748 Ave neighs/atom = 80.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.611739335571, Press = -3.35842755456214 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13130.539 -13130.539 -13280.42 -13280.42 289.95505 289.95505 67902.763 67902.763 157.4405 157.4405 16000 -13123.361 -13123.361 -13276.298 -13276.298 295.86581 295.86581 67983.447 67983.447 -166.61933 -166.61933 Loop time of 98.2988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.305 hours/ns, 10.173 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.86 | 97.86 | 97.86 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098423 | 0.098423 | 0.098423 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26089 | 0.26089 | 0.26089 | 0.0 | 0.27 Other | | 0.07991 | | | 0.08 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: 160398 ave 160398 max 160398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320796 ave 320796 max 320796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320796 Ave neighs/atom = 80.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.64895144977, Press = 1.96023560705141 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13123.361 -13123.361 -13276.298 -13276.298 295.86581 295.86581 67983.447 67983.447 -166.61933 -166.61933 17000 -13128.811 -13128.811 -13278.277 -13278.277 289.15077 289.15077 67902.935 67902.935 441.70767 441.70767 Loop time of 100.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.788 hours/ns, 9.996 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.617 | 99.617 | 99.617 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059171 | 0.059171 | 0.059171 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32056 | 0.32056 | 0.32056 | 0.0 | 0.32 Other | | 0.03988 | | | 0.04 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: 160237 ave 160237 max 160237 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320474 ave 320474 max 320474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320474 Ave neighs/atom = 80.1185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80105093205, Press = -0.223248484778386 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13128.811 -13128.811 -13278.277 -13278.277 289.15077 289.15077 67902.935 67902.935 441.70767 441.70767 18000 -13131.39 -13131.39 -13280.116 -13280.116 287.72072 287.72072 67951.534 67951.534 -213.96514 -213.96514 Loop time of 98.2239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.284 hours/ns, 10.181 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.656 | 97.656 | 97.656 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14515 | 0.14515 | 0.14515 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40315 | 0.40315 | 0.40315 | 0.0 | 0.41 Other | | 0.01973 | | | 0.02 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: 160404 ave 160404 max 160404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320808 ave 320808 max 320808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320808 Ave neighs/atom = 80.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78043891776, Press = 0.591266892549052 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13131.39 -13131.39 -13280.116 -13280.116 287.72072 287.72072 67951.534 67951.534 -213.96514 -213.96514 19000 -13124.543 -13124.543 -13278.097 -13278.097 297.06164 297.06164 67884.877 67884.877 674.18794 674.18794 Loop time of 99.5281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.647 hours/ns, 10.047 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.887 | 98.887 | 98.887 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079118 | 0.079118 | 0.079118 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52207 | 0.52207 | 0.52207 | 0.0 | 0.52 Other | | 0.04014 | | | 0.04 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: 160361 ave 160361 max 160361 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320722 ave 320722 max 320722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320722 Ave neighs/atom = 80.1805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.749681434523, Press = 0.352308255297407 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13124.543 -13124.543 -13278.097 -13278.097 297.06164 297.06164 67884.877 67884.877 674.18794 674.18794 20000 -13124.287 -13124.287 -13278.665 -13278.665 298.65451 298.65451 68051.95 68051.95 -1045.5779 -1045.5779 Loop time of 92.6934 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.748 hours/ns, 10.788 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 | 92.294 | 92.294 | 92.294 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038926 | 0.038926 | 0.038926 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3212 | 0.3212 | 0.3212 | 0.0 | 0.35 Other | | 0.03973 | | | 0.04 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: 160432 ave 160432 max 160432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320864 ave 320864 max 320864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320864 Ave neighs/atom = 80.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.688646201486, Press = -0.608386762212436 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13124.287 -13124.287 -13278.665 -13278.665 298.65451 298.65451 68051.95 68051.95 -1045.5779 -1045.5779 21000 -13126.846 -13126.846 -13277.478 -13277.478 291.40866 291.40866 67876.975 67876.975 681.05511 681.05511 Loop time of 97.0427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.956 hours/ns, 10.305 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.544 | 96.544 | 96.544 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3312 | 0.3312 | 0.3312 | 0.0 | 0.34 Other | | 0.02839 | | | 0.03 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: 160198 ave 160198 max 160198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320396 ave 320396 max 320396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320396 Ave neighs/atom = 80.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830759310464, Press = 1.36452284042112 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13126.846 -13126.846 -13277.478 -13277.478 291.40866 291.40866 67876.975 67876.975 681.05511 681.05511 22000 -13121.536 -13121.536 -13274.042 -13274.042 295.03254 295.03254 68040.563 68040.563 -603.98663 -603.98663 Loop time of 98.2215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.284 hours/ns, 10.181 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.657 | 97.657 | 97.657 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37625 | 0.37625 | 0.37625 | 0.0 | 0.38 Other | | 0.03977 | | | 0.04 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: 160378 ave 160378 max 160378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320756 ave 320756 max 320756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320756 Ave neighs/atom = 80.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880368504509, Press = -0.624647551989896 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13121.536 -13121.536 -13274.042 -13274.042 295.03254 295.03254 68040.563 68040.563 -603.98663 -603.98663 23000 -13126.596 -13126.596 -13277.782 -13277.782 292.47944 292.47944 67871.333 67871.333 728.80588 728.80588 Loop time of 94.7762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.327 hours/ns, 10.551 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.155 | 94.155 | 94.155 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41187 | 0.41187 | 0.41187 | 0.0 | 0.43 Other | | 0.05988 | | | 0.06 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: 160159 ave 160159 max 160159 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320318 ave 320318 max 320318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320318 Ave neighs/atom = 80.0795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.003261589953, Press = 1.78462019983668 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13126.596 -13126.596 -13277.782 -13277.782 292.47944 292.47944 67871.333 67871.333 728.80588 728.80588 24000 -13124.733 -13124.733 -13273.797 -13273.797 288.37409 288.37409 68014.313 68014.313 -370.87953 -370.87953 Loop time of 90.8524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.237 hours/ns, 11.007 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.342 | 90.342 | 90.342 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058919 | 0.058919 | 0.058919 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37184 | 0.37184 | 0.37184 | 0.0 | 0.41 Other | | 0.07986 | | | 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: 160428 ave 160428 max 160428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320856 ave 320856 max 320856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320856 Ave neighs/atom = 80.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.99912626805, Press = -3.5031836029377 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13124.733 -13124.733 -13273.797 -13273.797 288.37409 288.37409 68014.313 68014.313 -370.87953 -370.87953 25000 -13129.181 -13129.181 -13279.412 -13279.412 290.63186 290.63186 67926.575 67926.575 58.860714 58.860714 Loop time of 81.5853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.663 hours/ns, 12.257 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 | 81.126 | 81.126 | 81.126 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06855 | 0.06855 | 0.06855 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37047 | 0.37047 | 0.37047 | 0.0 | 0.45 Other | | 0.02012 | | | 0.02 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: 160264 ave 160264 max 160264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320528 ave 320528 max 320528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320528 Ave neighs/atom = 80.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.067578197589, Press = 1.77167843909566 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13129.181 -13129.181 -13279.412 -13279.412 290.63186 290.63186 67926.575 67926.575 58.860714 58.860714 26000 -13123.786 -13123.786 -13276.15 -13276.15 294.75813 294.75813 67941.792 67941.792 213.62012 213.62012 Loop time of 83.2924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.137 hours/ns, 12.006 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.745 | 82.745 | 82.745 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13555 | 0.13555 | 0.13555 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39226 | 0.39226 | 0.39226 | 0.0 | 0.47 Other | | 0.01982 | | | 0.02 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: 160382 ave 160382 max 160382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320764 ave 320764 max 320764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320764 Ave neighs/atom = 80.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.074440951947, Press = -0.79485865061217 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13123.786 -13123.786 -13276.15 -13276.15 294.75813 294.75813 67941.792 67941.792 213.62012 213.62012 27000 -13125.943 -13125.943 -13278.148 -13278.148 294.45165 294.45165 67966.957 67966.957 -160.94396 -160.94396 Loop time of 85.8786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.855 hours/ns, 11.644 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.479 | 85.479 | 85.479 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077989 | 0.077989 | 0.077989 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25225 | 0.25225 | 0.25225 | 0.0 | 0.29 Other | | 0.06975 | | | 0.08 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: 160359 ave 160359 max 160359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320718 ave 320718 max 320718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320718 Ave neighs/atom = 80.1795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.073781330656, Press = 0.988883913845161 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13125.943 -13125.943 -13278.148 -13278.148 294.45165 294.45165 67966.957 67966.957 -160.94396 -160.94396 28000 -13127.203 -13127.203 -13279.539 -13279.539 294.70462 294.70462 67890.925 67890.925 419.9724 419.9724 Loop time of 86.9686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.158 hours/ns, 11.498 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 | 86.447 | 86.447 | 86.447 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049087 | 0.049087 | 0.049087 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43223 | 0.43223 | 0.43223 | 0.0 | 0.50 Other | | 0.0398 | | | 0.05 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: 160298 ave 160298 max 160298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320596 ave 320596 max 320596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320596 Ave neighs/atom = 80.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.045907697209, Press = -0.725589345416559 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13127.203 -13127.203 -13279.539 -13279.539 294.70462 294.70462 67890.925 67890.925 419.9724 419.9724 29000 -13124.056 -13124.056 -13276.583 -13276.583 295.07443 295.07443 68145.767 68145.767 -1792.3661 -1792.3661 Loop time of 81.4147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.615 hours/ns, 12.283 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 | 80.888 | 80.888 | 80.888 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34451 | 0.34451 | 0.34451 | 0.0 | 0.42 Other | | 0.0596 | | | 0.07 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: 160408 ave 160408 max 160408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320816 ave 320816 max 320816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320816 Ave neighs/atom = 80.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.039557856731, Press = 1.25383922557925 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13124.056 -13124.056 -13276.583 -13276.583 295.07443 295.07443 68145.767 68145.767 -1792.3661 -1792.3661 30000 -13123.215 -13123.215 -13277.558 -13277.558 298.58772 298.58772 67871.182 67871.182 833.26254 833.26254 Loop time of 83.2274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.119 hours/ns, 12.015 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.808 | 82.808 | 82.808 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07921 | 0.07921 | 0.07921 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32063 | 0.32063 | 0.32063 | 0.0 | 0.39 Other | | 0.01964 | | | 0.02 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: 159973 ave 159973 max 159973 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319946 ave 319946 max 319946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319946 Ave neighs/atom = 79.9865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.010353459518, Press = 0.409322988818647 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13123.215 -13123.215 -13277.558 -13277.558 298.58772 298.58772 67871.182 67871.182 833.26254 833.26254 31000 -13129.973 -13129.973 -13279.963 -13279.963 290.16733 290.16733 67995.404 67995.404 -657.73273 -657.73273 Loop time of 81.4554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.626 hours/ns, 12.277 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.077 | 81.077 | 81.077 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22981 | 0.22981 | 0.22981 | 0.0 | 0.28 Other | | 0.01977 | | | 0.02 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: 160409 ave 160409 max 160409 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320818 ave 320818 max 320818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320818 Ave neighs/atom = 80.2045 Neighbor list builds = 0 Dangerous builds = 0 67950.9052639021 LAMMPS calculation completed 806, Press = 0.267223847311803 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13121.153 -13121.153 -13284.684 -13284.684 316.36099 316.36099 67147.478 67147.478 201.1498 201.1498 32000 -13127.116 -13127.116 -13287.292 -13287.292 309.87251 309.87251 67077.693 67077.693 916.84878 916.84878 Loop time of 75.4849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.968 hours/ns, 13.248 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 | 75.005 | 75.005 | 75.005 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078957 | 0.078957 | 0.078957 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34154 | 0.34154 | 0.34154 | 0.0 | 0.45 Other | | 0.05896 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4012 ave 4012 max 4012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107817 ave 107817 max 107817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215634 ave 215634 max 215634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215634 Ave neighs/atom = 53.9085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.32531064973, Press = -0.90384732930573 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13127.116 -13127.116 -13287.292 -13287.292 309.87251 309.87251 67077.693 67077.693 916.84878 916.84878 33000 -13129.861 -13129.861 -13289.442 -13289.442 308.71932 308.71932 67180.422 67180.422 -407.24733 -407.24733 Loop time of 71.4869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.857 hours/ns, 13.989 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.076 | 71.076 | 71.076 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070318 | 0.070318 | 0.070318 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32182 | 0.32182 | 0.32182 | 0.0 | 0.45 Other | | 0.01901 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107855 ave 107855 max 107855 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215710 ave 215710 max 215710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215710 Ave neighs/atom = 53.9275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.28152763852, Press = -3.21238995429126 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13129.861 -13129.861 -13289.442 -13289.442 308.71932 308.71932 67180.422 67180.422 -407.24733 -407.24733 34000 -13123.948 -13123.948 -13286.978 -13286.978 315.39287 315.39287 67311.912 67311.912 -1718.422 -1718.422 Loop time of 69.4626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.295 hours/ns, 14.396 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.904 | 68.904 | 68.904 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028954 | 0.028954 | 0.028954 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46018 | 0.46018 | 0.46018 | 0.0 | 0.66 Other | | 0.06908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4055 ave 4055 max 4055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107833 ave 107833 max 107833 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215666 ave 215666 max 215666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215666 Ave neighs/atom = 53.9165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.262347833056, Press = -0.36828046097097 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13123.948 -13123.948 -13286.978 -13286.978 315.39287 315.39287 67311.912 67311.912 -1718.422 -1718.422 35000 -13123.345 -13123.345 -13288.204 -13288.204 318.92995 318.92995 67145.061 67145.061 115.76949 115.76949 Loop time of 70.8257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.674 hours/ns, 14.119 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.377 | 70.377 | 70.377 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32118 | 0.32118 | 0.32118 | 0.0 | 0.45 Other | | 0.0188 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4007 ave 4007 max 4007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107816 ave 107816 max 107816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215632 ave 215632 max 215632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215632 Ave neighs/atom = 53.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.24101622488, Press = 0.353689149079388 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13123.345 -13123.345 -13288.204 -13288.204 318.92995 318.92995 67145.061 67145.061 115.76949 115.76949 36000 -13128.96 -13128.96 -13289.348 -13289.348 310.28199 310.28199 67079.306 67079.306 758.43655 758.43655 Loop time of 69.5507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.320 hours/ns, 14.378 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.042 | 69.042 | 69.042 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04895 | 0.04895 | 0.04895 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38073 | 0.38073 | 0.38073 | 0.0 | 0.55 Other | | 0.07909 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4058 ave 4058 max 4058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107844 ave 107844 max 107844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215688 ave 215688 max 215688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215688 Ave neighs/atom = 53.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.255805698238, Press = -0.877733435891258 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13128.96 -13128.96 -13289.348 -13289.348 310.28199 310.28199 67079.306 67079.306 758.43655 758.43655 37000 -13122.163 -13122.163 -13285.741 -13285.741 316.45279 316.45279 67184.142 67184.142 -199.97464 -199.97464 Loop time of 67.8859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.857 hours/ns, 14.731 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.458 | 67.458 | 67.458 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028812 | 0.028812 | 0.028812 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35983 | 0.35983 | 0.35983 | 0.0 | 0.53 Other | | 0.0388 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107849 ave 107849 max 107849 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215698 ave 215698 max 215698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215698 Ave neighs/atom = 53.9245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.26774468955, Press = -1.50429924810255 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13122.163 -13122.163 -13285.741 -13285.741 316.45279 316.45279 67184.142 67184.142 -199.97464 -199.97464 38000 -13126.512 -13126.512 -13286.564 -13286.564 309.63133 309.63133 67245.694 67245.694 -1043.9725 -1043.9725 Loop time of 66.1555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.377 hours/ns, 15.116 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 | 65.869 | 65.869 | 65.869 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048843 | 0.048843 | 0.048843 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21918 | 0.21918 | 0.21918 | 0.0 | 0.33 Other | | 0.01873 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4019 ave 4019 max 4019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107828 ave 107828 max 107828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215656 ave 215656 max 215656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215656 Ave neighs/atom = 53.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.254688267053, Press = -0.485816600778216 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13126.512 -13126.512 -13286.564 -13286.564 309.63133 309.63133 67245.694 67245.694 -1043.9725 -1043.9725 39000 -13128.926 -13128.926 -13292.076 -13292.076 315.62487 315.62487 67117.446 67117.446 328.78473 328.78473 Loop time of 66.1839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.384 hours/ns, 15.109 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 | 65.857 | 65.857 | 65.857 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028769 | 0.028769 | 0.028769 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27968 | 0.27968 | 0.27968 | 0.0 | 0.42 Other | | 0.0187 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4035 ave 4035 max 4035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107835 ave 107835 max 107835 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215670 ave 215670 max 215670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215670 Ave neighs/atom = 53.9175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267336034731, Press = 1.06803588890969 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13128.926 -13128.926 -13292.076 -13292.076 315.62487 315.62487 67117.446 67117.446 328.78473 328.78473 40000 -13122.965 -13122.965 -13284.765 -13284.765 313.01348 313.01348 67034.863 67034.863 1546.2799 1546.2799 Loop time of 66.0789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.355 hours/ns, 15.133 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 | 65.752 | 65.752 | 65.752 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048783 | 0.048783 | 0.048783 | 0.0 | 0.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23926 | 0.23926 | 0.23926 | 0.0 | 0.36 Other | | 0.03885 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3982 ave 3982 max 3982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107851 ave 107851 max 107851 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215702 ave 215702 max 215702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215702 Ave neighs/atom = 53.9255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.273247383321, Press = -0.80821548892754 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13122.965 -13122.965 -13284.765 -13284.765 313.01348 313.01348 67034.863 67034.863 1546.2799 1546.2799 41000 -13121.364 -13121.364 -13284.388 -13284.388 315.38077 315.38077 67179.262 67179.262 -79.211736 -79.211736 Loop time of 66.4899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.469 hours/ns, 15.040 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 | 65.931 | 65.931 | 65.931 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048815 | 0.048815 | 0.048815 | 0.0 | 0.07 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.47147 | 0.47147 | 0.47147 | 0.0 | 0.71 Other | | 0.03887 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4027 ave 4027 max 4027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107864 ave 107864 max 107864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215728 ave 215728 max 215728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215728 Ave neighs/atom = 53.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267513790179, Press = -1.05257055354123 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13121.364 -13121.364 -13284.388 -13284.388 315.38077 315.38077 67179.262 67179.262 -79.211736 -79.211736 42000 -13126.153 -13126.153 -13287.91 -13287.91 312.92973 312.92973 67196.979 67196.979 -489.28431 -489.28431 Loop time of 66.3839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.440 hours/ns, 15.064 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 | 65.956 | 65.956 | 65.956 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048708 | 0.048708 | 0.048708 | 0.0 | 0.07 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32064 | 0.32064 | 0.32064 | 0.0 | 0.48 Other | | 0.05889 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4009 ave 4009 max 4009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107854 ave 107854 max 107854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215708 ave 215708 max 215708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215708 Ave neighs/atom = 53.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.32720260137, Press = -0.524433255376968 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13126.153 -13126.153 -13287.91 -13287.91 312.92973 312.92973 67196.979 67196.979 -489.28431 -489.28431 43000 -13122.669 -13122.669 -13286.609 -13286.609 317.15302 317.15302 67150.222 67150.222 118.72823 118.72823 Loop time of 66.1021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.362 hours/ns, 15.128 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 | 65.733 | 65.733 | 65.733 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 0.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30125 | 0.30125 | 0.30125 | 0.0 | 0.46 Other | | 0.01887 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4011 ave 4011 max 4011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107865 ave 107865 max 107865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215730 ave 215730 max 215730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215730 Ave neighs/atom = 53.9325 Neighbor list builds = 0 Dangerous builds = 0 67156.488779378 LAMMPS calculation completed