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 = 4.08964 4.08964 4.08964 Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0205021 secs Initial system volume: 68399.9957062992 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11248.466 -11248.466 -11399.998 -11399.998 293.15 293.15 68399.996 68399.996 2366.3044 2366.3044 1000 -11076.708 -11076.708 -11233.611 -11233.611 303.53974 303.53974 69963.788 69963.788 -602.74029 -602.74029 Loop time of 31.0087 on 1 procs for 1000 steps with 4000 atoms Performance: 2.786 ns/day, 8.614 hours/ns, 32.249 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.275 | 30.275 | 30.275 | 0.0 | 97.63 Neigh | 0.062928 | 0.062928 | 0.062928 | 0.0 | 0.20 Comm | 0.1315 | 0.1315 | 0.1315 | 0.0 | 0.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50387 | 0.50387 | 0.50387 | 0.0 | 1.62 Other | | 0.03503 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 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: 562604 ave 562604 max 562604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562604 Ave neighs/atom = 140.651 Neighbor list builds = 1 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11076.708 -11076.708 -11233.611 -11233.611 303.53974 303.53974 69963.788 69963.788 -602.74029 -602.74029 2000 -11097.125 -11097.125 -11245.604 -11245.604 287.24281 287.24281 69824.041 69824.041 -133.57795 -133.57795 Loop time of 32.1243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.690 ns/day, 8.923 hours/ns, 31.129 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.576 | 31.576 | 31.576 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35906 | 0.35906 | 0.35906 | 0.0 | 1.12 Other | | 0.0619 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 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: 562520 ave 562520 max 562520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562520 Ave neighs/atom = 140.63 Neighbor list builds = 0Dangerous 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11138.994 -11138.994 -11267.657 -11267.657 248.90649 248.90649 69612.412 69612.412 104.4883 104.4883 3000 -11128.646 -11128.646 -11259.69 -11259.69 253.51376 253.51376 69677.155 69677.155 60.709008 60.709008 Loop time of 31.9769 on 1 procs for 1000 steps with 4000 atoms Performance: 2.702 ns/day, 8.882 hours/ns, 31.273 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.366 | 31.366 | 31.366 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17222 | 0.17222 | 0.17222 | 0.0 | 0.54 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41685 | 0.41685 | 0.41685 | 0.0 | 1.30 Other | | 0.02137 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 561782 ave 561782 max 561782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561782 Ave neighs/atom = 140.446 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11128.646 -11128.646 -11259.69 -11259.69 253.51376 253.51376 69677.155 69677.155 60.709008 60.709008 4000 -11136.886 -11136.886 -11268.407 -11268.407 254.43671 254.43671 69677.972 69677.972 -897.60366 -897.60366 Loop time of 31.7936 on 1 procs for 1000 steps with 4000 atoms Performance: 2.718 ns/day, 8.832 hours/ns, 31.453 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.291 | 31.291 | 31.291 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32937 | 0.32937 | 0.32937 | 0.0 | 1.04 Other | | 0.02119 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 561720 ave 561720 max 561720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561720 Ave neighs/atom = 140.43 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11136.886 -11136.886 -11268.407 -11268.407 254.43671 254.43671 69677.972 69677.972 -897.60366 -897.60366 5000 -11128.553 -11128.553 -11261.681 -11261.681 257.54446 257.54446 69692.112 69692.112 -321.91032 -321.91032 Loop time of 30.9367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.793 ns/day, 8.594 hours/ns, 32.324 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timingg breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.95 | 29.95 | 29.95 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091443 | 0.091443 | 0.091443 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40577 | 0.40577 | 0.40577 | 0.0 | 1.33 Other | | 0.06095 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 562270 ave 562270 max 562270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562270 Ave neighs/atom = 140.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.904681833529, Press = 224.26184913119 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11065.292 -11065.292 -11228.469 -11228.469 315.67662 315.67662 69944.809 69944.809 244.58116 244.58116 6000 -11070.722 -11070.722 -11232.429 -11232.429 312.83269 312.83269 69950.488 69950.488 -324.3712 -324.3712 Loop time of 30.9223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.794 ns/day, 8.590 hours/ns, 32.339 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 | 30.175 | 30.175 | 30.175 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1338 | 0.1338 | 0.1338 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.53247 | 0.53247 | 0.53247 | 0.0 | 1.72 Other | | 0.08128 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 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: 562366 ave 562366 max 562366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562366 Ave neighs/atom = 140.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.771466243098, Press = 21.2439493900357 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11070.722 -11070.722 -11232.429 -11232.429 312.83269 312.83269 69950.488 69950.488 -324.3712 -324.3712 7000 -11068.855 -11068.855 -11230.973 -11230.973 313.62734 313.62734 70027.183 70027.183 -1219.5757 -1219.5757 Loop time of 30.4901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.798 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.754 | 29.754 | 29.754 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22203 | 0.22203 | 0.22203 | 0.0 | 0.73 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44257 | 0.44257 | 0.44257 | 0.0 | 1.45 Other | | 0.07135 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 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: 561882 ave 561882 max 561882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561882 Ave neighs/atom = 140.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.089479782604, Press = -5.64102605097305 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11068.855 -11068.855 -11230.973 -11230.973 313.62734 313.62734 70027.183 70027.183 -1219.5757 -1219.5757 8000 -11068.407 -11068.407 -11231.649 -11231.649 315.80263 315.80263 69956.03 69956.03 -204.9852 -204.9852 Loop time of 30.4758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.466 hours/ns, 32.813 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 | 29.908 | 29.908 | 29.908 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072277 | 0.072277 | 0.072277 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43426 | 0.43426 | 0.43426 | 0.0 | 1.42 Other | | 0.06125 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 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: 562026 ave 562026 max 562026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562026 Ave neighs/atom = 140.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.332618827944, Press = 5.74634613345058 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11068.407 -11068.407 -11231.649 -11231.649 315.80263 315.80263 69956.03 69956.03 -204.9852 -204.9852 9000 -11064.711 -11064.711 -11227.347 -11227.347 314.63077 314.63077 69934.871 69934.871 519.82132 519.82132 Loop time of 30.4381 on 1 procs for 1000 steps with 4000 atoms Performance: 2.839 ns/day, 8.455 hours/ns, 32.854 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.794 | 29.794 | 29.794 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091338 | 0.091338 | 0.091338 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53205 | 0.53205 | 0.53205 | 0.0 | 1.75 Other | | 0.02082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 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: 562152 ave 562152 max 562152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562152 Ave neighs/atom = 140.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.169480499118, Press = -0.35319436551063 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11064.711 -11064.711 -11227.347 -11227.347 314.63077 314.63077 69934.871 69934.871 519.82132 519.82132 10000 -11066.895 -11066.895 -11231.047 -11231.047 317.56298 317.56298 69635.849 69635.849 222.87063 222.87063 Loop time of 30.77 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.547 hours/ns, 32.499 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.294 | 30.294 | 30.294 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071231 | 0.071231 | 0.071231 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.32312 | 0.32312 | 0.32312 | 0.0 | 1.05 Other | | 0.08121 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 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: 561848 ave 561848 max 561848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561848 Ave neighs/atom = 140.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.230377580572, Press = 2.29644337316816 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11133.298 -11133.298 -11263.513 -11263.513 251.91088 251.91088 69635.849 69635.849 222.87063 222.87063 11000 -11131.77 -11131.77 -11262.21 -11262.21 252.34467 252.34467 69658.076 69658.076 39.642857 39.642857 Loop time of 30.6212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.822 ns/day, 8.506 hours/ns, 32.657 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.073 | 30.073 | 30.073 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091771 | 0.091771 | 0.091771 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43479 | 0.43479 | 0.43479 | 0.0 | 1.42 Other | | 0.02165 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 561590 ave 561590 max 561590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561590 Ave neighs/atom = 140.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.32923772257, Press = 0.807420504660512 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11131.77 -11131.77 -11262.21 -11262.21 252.34467 252.34467 69658.076 69658.076 39.642857 39.642857 12000 -11137.857 -11137.857 -11265.484 -11265.484 246.90367 246.90367 69616.015 69616.015 227.81457 227.81457 Loop time of 30.9501 on 1 procs for 1000 steps with 4000 atoms Performance: 2.792 ns/day, 8.597 hours/ns, 32.310 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.455 | 30.455 | 30.455 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091364 | 0.091364 | 0.091364 | 0.0 | 0.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36251 | 0.36251 | 0.36251 | 0.0 | 1.17 Other | | 0.06186 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 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: 561628 ave 561628 max 561628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561628 Ave neighs/atom = 140.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459916815436, Press = -0.89398502304081 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11113.263 -11113.263 -11254.865 -11254.865 273.93896 273.93896 69723.121 69723.121 167.20717 167.20717 13000 -11112.477 -11112.477 -11251.553 -11251.553 269.05159 269.05159 69765.303 69765.303 -147.36921 -147.36921 Loop time of 30.9439 on 1 procs for 1000 steps with 4000 atoms Performance: 2.792 ns/day, 8.596 hours/ns, 32.317 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.298 | 30.298 | 30.298 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51329 | 0.51329 | 0.51329 | 0.0 | 1.66 Other | | 0.02151 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 561934 ave 561934 max 561934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561934 Ave neighs/atom = 140.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.351709988963, Press = 1.75255029074282 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11112.477 -11112.477 -11251.553 -11251.553 269.05159 269.05159 69765.303 69765.303 -147.36921 -147.36921 14000 -11113.037 -11113.037 -11254.072 -11254.072 272.84236 272.84236 69750.717 69750.717 -230.73713 -230.73713 Loop time of 30.1456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.866 ns/day, 8.374 hours/ns, 33.172 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.358 | 29.358 | 29.358 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19198 | 0.19198 | 0.19198 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.53435 | 0.53435 | 0.53435 | 0.0 | 1.77 Other | | 0.06138 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 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: 562082 ave 562082 max 562082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562082 Ave neighs/atom = 140.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432308203525, Press = 2.39018477725883 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11113.037 -11113.037 -11254.072 -11254.072 272.84236 272.84236 69750.717 69750.717 -230.73713 -230.73713 15000 -11114.277 -11114.277 -11252.981 -11252.981 268.3317 268.3317 69771.81 69771.81 -421.16701 -421.16701 Loop time of 29.1021 on 1 procs for 1000 steps with 4000 atoms Performance: 2.969 ns/day, 8.084 hours/ns, 34.362 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.432 | 28.432 | 28.432 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1715 | 0.1715 | 0.1715 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39944 | 0.39944 | 0.39944 | 0.0 | 1.37 Other | | 0.09877 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 561920 ave 561920 max 561920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561920 Ave neighs/atom = 140.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474129958104, Press = 2.48032939009236 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11114.277 -11114.277 -11252.981 -11252.981 268.3317 268.3317 69771.81 69771.81 -421.16701 -421.16701 16000 -11113.157 -11113.157 -11253.985 -11253.985 272.44076 272.44076 69734.753 69734.753 69.312585 69.312585 Loop time of 31.2043 on 1 procs for 1000 steps with 4000 atoms Performance: 2.769 ns/day, 8.668 hours/ns, 32.047 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.558 | 30.558 | 30.558 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091146 | 0.091146 | 0.091146 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48309 | 0.48309 | 0.48309 | 0.0 | 1.55 Other | | 0.07156 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 561832 ave 561832 max 561832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561832 Ave neighs/atom = 140.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.535803542133, Press = 1.44096010248933 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11113.157 -11113.157 -11253.985 -11253.985 272.44076 272.44076 69734.753 69734.753 69.312585 69.312585 17000 -11114.529 -11114.529 -11255.224 -11255.224 272.18366 272.18366 69726.534 69726.534 -21.174946 -21.174946 Loop time of 30.917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.795 ns/day, 8.588 hours/ns, 32.345 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.142 | 30.142 | 30.142 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17129 | 0.17129 | 0.17129 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58228 | 0.58228 | 0.58228 | 0.0 | 1.88 Other | | 0.02155 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 561654 ave 561654 max 561654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561654 Ave neighs/atom = 140.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484151866984, Press = -1.05058032382213 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11114.529 -11114.529 -11255.224 -11255.224 272.18366 272.18366 69726.534 69726.534 -21.174946 -21.174946 18000 -11113.556 -11113.556 -11255.618 -11255.618 274.82857 274.82857 69797.608 69797.608 -1039.6795 -1039.6795 Loop time of 30.7397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.811 ns/day, 8.539 hours/ns, 32.531 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.061 | 30.061 | 30.061 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17994 | 0.17994 | 0.17994 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43663 | 0.43663 | 0.43663 | 0.0 | 1.42 Other | | 0.06194 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 561666 ave 561666 max 561666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561666 Ave neighs/atom = 140.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.505633737904, Press = -1.01347373089009 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11113.556 -11113.556 -11255.618 -11255.618 274.82857 274.82857 69797.608 69797.608 -1039.6795 -1039.6795 19000 -11112.622 -11112.622 -11254.172 -11254.172 273.83676 273.83676 69819.156 69819.156 -1139.9182 -1139.9182 Loop time of 30.1826 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.384 hours/ns, 33.132 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.665 | 29.665 | 29.665 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.50 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28427 | 0.28427 | 0.28427 | 0.0 | 0.94 Other | | 0.08182 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 561688 ave 561688 max 561688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561688 Ave neighs/atom = 140.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448808287934, Press = -1.6247417266586 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11112.622 -11112.622 -11254.172 -11254.172 273.83676 273.83676 69819.156 69819.156 -1139.9182 -1139.9182 20000 -11111.218 -11111.218 -11251.715 -11251.715 271.79967 271.79967 69769.184 69769.184 -205.38766 -205.38766 Loop time of 30.4215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.840 ns/day, 8.450 hours/ns, 32.871 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.697 | 29.697 | 29.697 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18169 | 0.18169 | 0.18169 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46186 | 0.46186 | 0.46186 | 0.0 | 1.52 Other | | 0.0814 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 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: 561660 ave 561660 max 561660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561660 Ave neighs/atom = 140.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398849847617, Press = -0.894788758137154 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11111.218 -11111.218 -11251.715 -11251.715 271.79967 271.79967 69769.184 69769.184 -205.38766 -205.38766 21000 -11111.87 -11111.87 -11251.467 -11251.467 270.05974 270.05974 69880.467 69880.467 -1776.3523 -1776.3523 Loop time of 28.3244 on 1 procs for 1000 steps with 4000 atoms Performance: 3.050 ns/day, 7.868 hours/ns, 35.305 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.721 | 27.721 | 27.721 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11099 | 0.11099 | 0.11099 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38089 | 0.38089 | 0.38089 | 0.0 | 1.34 Other | | 0.1118 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 562012 ave 562012 max 562012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562012 Ave neighs/atom = 140.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402923963399, Press = -1.30349277695507 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11111.87 -11111.87 -11251.467 -11251.467 270.05974 270.05974 69880.467 69880.467 -1776.3523 -1776.3523 22000 -11115.127 -11115.127 -11255.412 -11255.412 271.39141 271.39141 69763.901 69763.901 -553.4327 -553.4327 Loop time of 28.9765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.982 ns/day, 8.049 hours/ns, 34.511 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.217 | 28.217 | 28.217 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19113 | 0.19113 | 0.19113 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52545 | 0.52545 | 0.52545 | 0.0 | 1.81 Other | | 0.04299 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 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: 561492 ave 561492 max 561492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561492 Ave neighs/atom = 140.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353995457163, Press = -0.195888703534554 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11115.127 -11115.127 -11255.412 -11255.412 271.39141 271.39141 69763.901 69763.901 -553.4327 -553.4327 23000 -11111.354 -11111.354 -11251.648 -11251.648 271.40704 271.40704 69769.289 69769.289 -135.05631 -135.05631 Loop time of 28.8195 on 1 procs for 1000 steps with 4000 atoms Performance: 2.998 ns/day, 8.005 hours/ns, 34.699 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 | 28.197 | 28.197 | 28.197 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17545 | 0.17545 | 0.17545 | 0.0 | 0.61 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.4253 | 0.4253 | 0.4253 | 0.0 | 1.48 Other | | 0.0213 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 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: 561856 ave 561856 max 561856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561856 Ave neighs/atom = 140.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.252031623548, Press = 0.206695504233611 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11111.354 -11111.354 -11251.648 -11251.648 271.40704 271.40704 69769.289 69769.289 -135.05631 -135.05631 24000 -11109.637 -11109.637 -11250.702 -11250.702 272.89916 272.89916 69703.132 69703.132 875.57108 875.57108 Loop time of 28.8445 on 1 procs for 1000 steps with 4000 atoms Performance: 2.995 ns/day, 8.012 hours/ns, 34.669 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 | 28.058 | 28.058 | 28.058 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091279 | 0.091279 | 0.091279 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.67392 | 0.67392 | 0.67392 | 0.0 | 2.34 Other | | 0.02155 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogra1 0 0 0 0 0 0 0 0 0 FullNghs: 562372 ave 562372 max 562372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562372 Ave neighs/atom = 140.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.291102318183, Press = -0.263237605711722 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11064.987 -11064.987 -11225.101 -11225.101 309.75024 309.75024 69966.273 69966.273 282.96553 282.96553 25000 -11067.546 -11067.546 -11232.457 -11232.457 319.03286 319.03286 69894.997 69894.997 524.9348 524.9348 Loop time of 28.3561 on 1 procs for 1000 steps with 4000 atoms Performance: 3.047 ns/day, 7.877 hours/ns, 35.266 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.842 | 27.842 | 27.842 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11104 | 0.11104 | 0.11104 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26191 | 0.26191 | 0.26191 | 0.0 | 0.92 Other | | 0.1413 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 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: 562468 ave 562468 max 562468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562468 Ave neighs/atom = 140.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.225657954066, Press = 1.97136186225028 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11067.546 -11067.546 -11232.457 -11232.457 319.03286 319.03286 69894.997 69894.997 524.9348 524.9348 26000 -11070.337 -11070.337 -11231.628 -11231.628 312.02806 312.02806 69984.346 69984.346 -740.60666 -740.60666 Loop time of 33.8996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.549 ns/day, 9.417 hours/ns, 29.499 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 | 33.14 | 33.14 | 33.14 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11188 | 0.11188 | 0.11188 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.58647 | 0.58647 | 0.58647 | 0.0 | 1.73 Other | | 0.06122 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144 ave 8144 max 8144 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: 562240 ave 562240 max 562240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562240 Ave neighs/atom = 140.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.241992479995, Press = 1.32595711640784 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11070.337 -11070.337 -11231.628 -11231.628 312.02806 312.02806 69984.346 69984.346 -740.60666 -740.60666 27000 -11067.508 -11067.508 -11227.046 -11227.046 297.74399 297.74399 69838.254 69838.254 18.254616 18.254616 Loop time of 33.6371 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.344 hours/ns, 29.729 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.958 | 32.958 | 32.958 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21261 | 0.21261 | 0.21261 | 0.0 | 0.63 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.40425 | 0.40425 | 0.40425 | 0.0 | 1.20 Other | | 0.06176 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 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: 561908 ave 561908 max 561908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561908 Ave neighs/atom = 140.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.079950922115, Press = 1.17329224551028 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11089.275 -11089.275 -11243.183 -11243.183 297.74399 297.74399 69838.254 69838.254 18.254616 18.254616 28000 -11093.266 -11093.266 -11242.056 -11242.056 287.84556 287.84556 69849.535 69849.535 -6.6018907 -6.6018907 Loop time of 31.6882 on 1 procs for 1000 steps with 4000 atoms Performance: 2.727 ns/day, 8.802 hours/ns, 31.558 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 | 31.171 | 31.171 | 31.171 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091703 | 0.091703 | 0.091703 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38441 | 0.38441 | 0.38441 | 0.0 | 1.21 Other | | 0.04137 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 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: 562066 ave 562066 max 562066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562066 Ave neighs/atom = 140.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000530594593, Press = -2.40845206558334 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11093.266 -11093.266 -11242.056 -11242.056 287.84556 287.84556 69849.535 69849.535 -6.6018907 -6.6018907 29000 -11092.513 -11092.513 -11241.856 -11241.856 288.91307 288.91307 69856.697 69856.697 -186.5156 -186.5156 Loop time of 30.9343 on 1 procs for 1000 steps with 4000 atoms Performance: 2.793 ns/day, 8.593 hours/ns, 32.327 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.338 | 30.338 | 30.338 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13196 | 0.13196 | 0.13196 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42526 | 0.42526 | 0.42526 | 0.0 | | 1.29 Other | | 0.05492 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 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: 562496 ave 562496 max 562496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562496 Ave neighs/atom = 140.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.019302034494, Press = -0.321566475260976 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11044.753 -11044.753 -11219.478 -11219.478 338.01804 338.01804 70091.941 70091.941 -647.76278 -647.76278 30000 -11048.749 -11048.749 -11221.441 -11221.441 334.0849 334.0849 70029.609 70029.609 24.330857 24.330857 Loop time of 29.3735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.159 hours/ns, 34.044 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.814 | 28.814 | 28.814 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13427 | 0.13427 | 0.13427 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38359 | 0.38359 | 0.38359 | 0.0 | 1.31 Other | | 0.0413 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8133 ave 8133 max 8133 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: 562350 ave 562350 max 562350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562350 Ave neighs/atom = 140.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963129843992, Press = -0.574726410906992 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11048.749 -11048.749 -11221.441 -11221.441 334.0849 334.0849 70029.609 70029.609 24.330857 24.330857 31000 -11048.07 -11048.07 -11217.602 -11217.602 327.97106 327.97106 70017.041 70017.041 506.58932 506.58932 Loop time of 30.2972 on 1 procs for 1000 steps with 4000 atoms Performance: 2.852 ns/day, 8.416 hours/ns, 33.006 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 | 29.852 | 29.852 | 29.852 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30248 | 0.30248 | 0.30248 | 0.0 | 1.00 Other | | 0.03143 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8141 ave 8141 max 8141 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: 562382 ave 562382 max 562382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562382 Ave neighs/atom = 140.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.954339703955, Press = 0.606388593604329 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11048.07 -11048.07 -11217.602 -11217.602 327.97106 327.97106 70017.041 70017.041 506.58932 506.58932 32000 -11046.889 -11046.889 -11217.362 -11217.362 329.79114 329.79114 69968.216 69968.216 1188.0605 1188.0605 Loop time of 29.9951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.880 ns/day, 8.332 hours/ns, 33.339 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.49 | 29.49 | 29.49 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091126 | 0.091126 | 0.091126 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37197 | 0.37197 | 0.37197 | 0.0 | 1.24 Other | | 0.04178 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8131 ave 8131 max 8131 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: 562330 ave 562330 max 562330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562330 Ave neighs/atom = 140.583 Neighbor list builds = 0 Dangerous builds = 0 70046.382593917 LAMMPS calculation completed