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 = 3.92114 3.92114 3.92114 Created orthogonal box = (0 0 0) to (39.2114 39.2114 39.2114) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000351191 secs Initial system volume: 60288.9104073646 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -20622.242 -20622.242 -20794.451 -20794.451 333.15 333.15 60288.91 60288.91 3051.007 3051.007 1000 -20443.456 -20443.456 -20625.05 -20625.05 351.30524 351.30524 60294.077 60294.077 3825.8174 3825.8174 Loop time of 28.5279 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.924 hours/ns, 35.053 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.163 | 28.163 | 28.163 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093804 | 0.093804 | 0.093804 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22994 | 0.22994 | 0.22994 | 0.0 | 0.81 Other | | 0.04141 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -20443.456 -20443.456 -20625.05 -20625.05 351.30524 351.30524 60294.077 60294.077 3825.8174 3825.8174 2000 -20452.179 -20452.179 -20624.171 -20624.171 332.72895 332.72895 60349.611 60349.611 773.79315 773.79315 Loop time of 34.1288 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.480 hours/ns, 29.301 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.629 | 33.629 | 33.629 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14101 | 0.14101 | 0.14101 | 0.0 | 0.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31308 | 0.31308 | 0.31308 | 0.0 | 0.92 Other | | 0.04555 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800394 ave 800394 max 800394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800394 Ave neighs/atom = 200.099 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -20452.179 -20452.179 -20624.171 -20624.171 332.72895 332.72895 60349.611 60349.611 773.79315 773.79315 3000 -20452.458 -20452.458 -20627.97 -20627.97 339.53952 339.53952 60368.266 60368.266 -380.80229 -380.80229 Loop time of 38.741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.230 ns/day, 10.761 hours/ns, 25.812 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.274 | 38.274 | 38.274 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31187 | 0.31187 | 0.31187 | 0.0 | 0.81 Other | | 0.02201 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800310 ave 800310 max 800310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800310 Ave neighs/atom = 200.077 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -20452.458 -20452.458 -20627.97 -20627.97 339.53952 339.53952 60368.266 60368.266 -380.80229 -380.80229 4000 -20448.539 -20448.539 -20630.654 -20630.654 352.31366 352.31366 60380.629 60380.629 -1401.192 -1401.192 Loop time of 37.2986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.361 hours/ns, 26.811 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.659 | 36.659 | 36.659 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16355 | 0.16355 | 0.16355 | 0.0 | 0.44 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.415 | 0.415 | 0.415 | 0.0 | 1.11 Other | | 0.06136 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800322 ave 800322 max 800322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800322 Ave neighs/atom = 200.081 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -20448.539 -20448.539 -20630.654 -20630.654 352.31366 352.31366 60380.629 60380.629 -1401.192 -1401.192 5000 -20452.562 -20452.562 -20621.041 -20621.041 325.93467 325.93467 60351.348 60351.348 553.05508 553.05508 Loop time of 37.1199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.940 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.603 | 36.603 | 36.603 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34206 | 0.34206 | 0.34206 | 0.0 | 0.92 Other | | 0.04125 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800298 ave 800298 max 800298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800298 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.912398772928, Press = -22.1089517986735 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -20452.562 -20452.562 -20621.041 -20621.041 325.93467 325.93467 60351.348 60351.348 553.05508 553.05508 6000 -20451.079 -20451.079 -20623.682 -20623.682 333.9122 333.9122 60355.141 60355.141 120.74506 120.74506 Loop time of 37.855 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.515 hours/ns, 26.417 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.254 | 37.254 | 37.254 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4268 | 0.4268 | 0.4268 | 0.0 | 1.13 Other | | 0.06122 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800280 ave 800280 max 800280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800280 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.645853583784, Press = -36.2244641203033 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -20451.079 -20451.079 -20623.682 -20623.682 333.9122 333.9122 60355.141 60355.141 120.74506 120.74506 7000 -20449.997 -20449.997 -20618.067 -20618.067 325.14271 325.14271 60335.845 60335.845 1369.0256 1369.0256 Loop time of 37.864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.518 hours/ns, 26.410 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.334 | 37.334 | 37.334 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35636 | 0.35636 | 0.35636 | 0.0 | 0.94 Other | | 0.06114 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800310 ave 800310 max 800310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800310 Ave neighs/atom = 200.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.013684586794, Press = -33.8535357377469 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -20449.997 -20449.997 -20618.067 -20618.067 325.14271 325.14271 60335.845 60335.845 1369.0256 1369.0256 8000 -20451.42 -20451.42 -20627.6 -20627.6 340.83191 340.83191 60358.59 60358.59 171.88759 171.88759 Loop time of 38.0405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.567 hours/ns, 26.288 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.22 | 37.22 | 37.22 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13335 | 0.13335 | 0.13335 | 0.0 | 0.35 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.62562 | 0.62562 | 0.62562 | 0.0 | 1.64 Other | | 0.06141 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800376 ave 800376 max 800376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800376 Ave neighs/atom = 200.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.967343625665, Press = -18.7040032508317 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -20451.42 -20451.42 -20627.6 -20627.6 340.83191 340.83191 60358.59 60358.59 171.88759 171.88759 9000 -20454.944 -20454.944 -20625.136 -20625.136 329.24864 329.24864 60364.359 60364.359 -495.46832 -495.46832 Loop time of 37.0533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.293 hours/ns, 26.988 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.573 | 36.573 | 36.573 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32619 | 0.32619 | 0.32619 | 0.0 | 0.88 Other | | 0.04139 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800288 ave 800288 max 800288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800288 Ave neighs/atom = 200.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.418889268486, Press = -18.6887312337042 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -20454.944 -20454.944 -20625.136 -20625.136 329.24864 329.24864 60364.359 60364.359 -495.46832 -495.46832 10000 -20450.153 -20450.153 -20627.195 -20627.195 342.4995 342.4995 60405.989 60405.989 -3089.8465 -3089.8465 Loop time of 34.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.479 ns/day, 9.681 hours/ns, 28.694 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.172 | 34.172 | 34.172 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088399 | 0.088399 | 0.088399 | 0.0 | 0.25 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.42838 | 0.42838 | 0.42838 | 0.0 | 1.23 Other | | 0.1617 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800332 ave 800332 max 800332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800332 Ave neighs/atom = 200.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.46853104831, Press = -21.7259906487206 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -20450.153 -20450.153 -20627.195 -20627.195 342.4995 342.4995 60405.989 60405.989 -3089.8465 -3089.8465 11000 -20452.013 -20452.013 -20623.509 -20623.509 331.77054 331.77054 60371.91 60371.91 -1099.8745 -1099.8745 Loop time of 35.4475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.847 hours/ns, 28.211 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.945 | 34.945 | 34.945 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35797 | 0.35797 | 0.35797 | 0.0 | 1.01 Other | | 0.02112 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800188 ave 800188 max 800188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800188 Ave neighs/atom = 200.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.460788849845, Press = -11.0947762311211 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -20452.013 -20452.013 -20623.509 -20623.509 331.77054 331.77054 60371.91 60371.91 -1099.8745 -1099.8745 12000 -20451.349 -20451.349 -20625.81 -20625.81 337.50483 337.50483 60375.305 60375.305 -1354.6255 -1354.6255 Loop time of 34.0474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.538 ns/day, 9.458 hours/ns, 29.371 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.595 | 33.595 | 33.595 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11525 | 0.11525 | 0.11525 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31603 | 0.31603 | 0.31603 | 0.0 | 0.93 O | | 0.04124 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800356 ave 800356 max 800356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800356 Ave neighs/atom = 200.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922159435734, Press = 4.37648359535921 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -20471.869 -20471.869 -20635.829 -20635.829 317.19153 317.19153 60366.134 60366.134 -1093.3512 -1093.3512 13000 -20470.226 -20470.226 -20630.468 -20630.468 309.99795 309.99795 60355.677 60355.677 -336.71535 -336.71535 Loop time of 35.1837 on 1 procs for 1000 steps with 4000 atoms Performance: 2.456 ns/day, 9.773 hours/ns, 28.422 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.733 | 34.733 | 34.733 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16372 | 0.16372 | 0.16372 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26542 | 0.26542 | 0.26542 | 0.0 | 0.75 Other | | 0.0211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800270 ave 800270 max 800270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800270 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.975828773176, Press = 1.4061092173148 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -20470.226 -20470.226 -20630.468 -20630.468 309.99795 309.99795 60355.677 60355.677 -336.71535 -336.71535 14000 -20469.738 -20469.738 -20633.313 -20633.313 316.4454 316.4454 60316.77 60316.77 2271.2104 2271.2104 Loop time of 34.3927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.512 ns/day, 9.554 hours/ns, 29.076 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.021 | 34.021 | 34.021 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10462 | 0.10462 | 0.10462 | 0.0 | 0.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.24552 | 0.24552 | 0.24552 | 0.0 | 0.71 Other | | 0.0217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800312 ave 800312 max 800312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800312 Ave neighs/atom = 200.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.242723534982, Press = 2.01307391323243 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -20469.738 -20469.738 -20633.313 -20633.313 316.4454 316.4454 60316.77 60316.77 2271.2104 2271.2104 15000 -20469.252 -20469.252 -20631.388 -20631.388 313.66361 313.66361 60329.104 60329.104 1337.7643 1337.7643 Loop time of 33.729 on 1 procs for 1000 steps with 4000 atoms Performance: 2.562 ns/day, 9.369 hours/ns, 29.648 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.237 | 33.237 | 33.237 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10374 | 0.10374 | 0.10374 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32679 | 0.32679 | 0.32679 | 0.0 | 0.97 Other | | 0.06131 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800326 ave 800326 max 800326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800326 Ave neighs/atom = 200.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.194052940568, Press = 7.05902763627457 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -20469.252 -20469.252 -20631.388 -20631.388 313.66361 313.66361 60329.104 60329.104 1337.7643 1337.7643 16000 -20471.702 -20471.702 -20631.043 -20631.043 308.25484 308.25484 60412.679 60412.679 -4140.405 -4140.405 Loop time of 31.7832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.718 ns/day, 8.829 hours/ns, 31.463 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 | 31.262 | 31.262 | 31.262 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36591 | 0.36591 | 0.36591 | 0.0 | 1.15 Other | | 0.04143 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800292 ave 800292 max 800292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800292 Ave neighs/atom = 200.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081881043872, Press = 0.570629747775533 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -20471.702 -20471.702 -20631.043 -20631.043 308.25484 308.25484 60412.679 60412.679 -4140.405 -4140.405 17000 -20475.007 -20475.007 -20639.101 -20639.101 317.45102 317.45102 60357.61 60357.61 -246.89863 -246.89863 Loop time of 31.0363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.784 ns/day, 8.621 hours/ns, 32.220 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.61 | 30.61 | 30.61 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13375 | 0.13375 | 0.13375 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25112 | 0.25112 | 0.25112 | 0.0 | 0.81 Other | | 0.04134 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800224 ave 800224 max 800224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800224 Ave neighs/atom = 200.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930667741919, Press = -0.894667191622092 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -20475.007 -20475.007 -20639.101 -20639.101 317.45102 317.45102 60357.61 60357.61 -246.89863 -246.89863 18000 -20466.66 -20466.66 -20631.009 -20631.009 317.94393 317.94393 60345.581 60345.581 714.51859 714.51859 Loop time of 31.0929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.779 ns/day, 8.637 hours/ns, 32.162 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.59 | 30.59 | 30.59 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32817 | 0.32817 | 0.32817 | 0.0 | 1.06 Other | | 0.04139 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800216 ave 800216 max 800216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800216 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986239408339, Press = 3.73317540058644 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -20466.66 -20466.66 -20631.009 -20631.009 317.94393 317.94393 60345.581 60345.581 714.51859 714.51859 19000 -20474.928 -20474.928 -20633.376 -20633.376 306.52873 306.52873 60391.744 60391.744 -2429.7709 -2429.7709 Loop time of 27.952 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.764 hours/ns, 35.776 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.5 | 27.5 | 27.5 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31657 | 0.31657 | 0.31657 | 0.0 | 1.13 Other | | 0.02136 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800274 ave 800274 max 800274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800274 Ave neighs/atom = 200.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.042829190314, Press = 2.55855103926412 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -20474.928 -20474.928 -20633.376 -20633.376 306.52873 306.52873 60391.744 60391.744 -2429.7709 -2429.7709 20000 -20469.824 -20469.824 -20632.387 -20632.387 314.48909 314.48909 60354.022 60354.022 44.940677 44.940677 Loop time of 24.7805 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.883 hours/ns, 40.354 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.367 | 24.367 | 24.367 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073768 | 0.073768 | 0.073768 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26824 | 0.26824 | 0.26824 | 0.0 | 1.08 Other | | 0.07148 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800232 ave 800232 max 800232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800232 Ave neighs/atom = 200.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929273522964, Press = -0.176070047289311 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -20469.824 -20469.824 -20632.387 -20632.387 314.48909 314.48909 60354.022 60354.022 44.940677 44.940677 21000 -20477.477 -20477.477 -20635.755 -20635.755 306.19807 306.19807 60321.455 60321.455 1767.2183 1767.2183 Loop time of 29.3788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.161 hours/ns, 34.038 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.008 | 29.008 | 29.008 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21536 | 0.21536 | 0.21536 | 0.0 | 0.73 Other | | 0.04135 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800248 ave 800248 max 800248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800248 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902172007797, Press = 1.87279248565547 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -20477.477 -20477.477 -20635.755 -20635.755 306.19807 306.19807 60321.455 60321.455 1767.2183 1767.2183 22000 -20470.942 -20470.942 -20635.134 -20635.134 317.63924 317.63924 60346.849 60346.849 540.69967 540.69967 Loop time of 26.4514 on 1 procs for 1000 steps with 4000 atoms Performance: 3.266 ns/day, 7.348 hours/ns, 37.805 timesteps/ timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.028 | 24.028 | 24.028 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053807 | 0.053807 | 0.053807 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34474 | 0.34474 | 0.34474 | 0.0 | 1.41 Other | | 0.02131 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800372 ave 800372 max 800372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800372 Ave neighs/atom = 200.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.583622869437, Press = -2.32864584387932 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -20449.597 -20449.597 -20622.31 -20622.31 334.12613 334.12613 60354.069 60354.069 437.86598 437.86598 23000 -20454.682 -20454.682 -20625.301 -20625.301 330.07468 330.07468 60346.403 60346.403 675.36261 675.36261 Loop time of 25.4825 on 1 procs for 1000 steps with 4000 atoms Performance: 3.391 ns/day, 7.078 hours/ns, 39.243 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25 | 25 | 25 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1157 | 0.1157 | 0.1157 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30574 | 0.30574 | 0.30574 | 0.0 | 1.20 Other | | 0.0614 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800318 ave 800318 max 800318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800318 Ave neighs/atom = 200.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.526843021776, Press = -1.20631740441693 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -20454.682 -20454.682 -20625.301 -20625.301 330.07468 330.07468 60346.403 60346.403 675.36261 675.36261 24000 -20453.349 -20453.349 -20626.696 -20626.696 335.35101 335.35101 60352.566 60352.566 248.40414 248.40414 Loop time of 25.3228 on 1 procs for 1000 steps with 4000 atoms Performance: 3.412 ns/day, 7.034 hours/ns, 39.490 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.982 | 24.982 | 24.982 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074254 | 0.074254 | 0.074254 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24527 | 0.24527 | 0.24527 | 0.0 | 0.97 Other | | 0.02124 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogr0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800214 ave 800214 max 800214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800214 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.766103473526, Press = 1.79246049214884 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -20471.859 -20471.859 -20633.583 -20633.583 312.86515 312.86515 60372.69 60372.69 -1339.599 -1339.599 25000 -20472.048 -20472.048 -20630.004 -20630.004 305.57506 305.57506 60337.056 60337.056 958.79725 958.79725 Loop time of 22.6503 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.292 hours/ns, 44.149 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.328 | 22.328 | 22.328 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074138 | 0.074138 | 0.074138 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22637 | 0.22637 | 0.22637 | 0.0 | 1.00 Other | | 0.02177 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800298 ave 800298 max 800298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800298 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778183811174, Press = 0.812106612541515 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -20472.048 -20472.048 -20630.004 -20630.004 305.57506 305.57506 60337.056 60337.056 958.79725 958.79725 26000 -20470.745 -20470.745 -20631.06 -20631.06 310.14111 310.14111 60330.69 60330.69 1130.5819 1130.5819 Loop time of 21.9967 on 1 procs for 1000 steps with 4000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.461 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.677 | 21.677 | 21.677 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093684 | 0.093684 | 0.093684 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18432 | 0.18432 | 0.18432 | 0.0 | 0.84 Other | | 0.04123 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800358 ave 800358 max 800358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800358 Ave neighs/atom = 200.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.80413734515, Press = 1.35647130084454 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -20470.745 -20470.745 -20631.06 -20631.06 310.14111 310.14111 60330.69 60330.69 1130.5819 1130.5819 27000 -20474.326 -20474.326 -20637.041 -20637.041 314.78255 314.78255 60362.376 60362.376 -757.48534 -757.48534 Loop time of 21.8794 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.705 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.58 | 21.58 | 21.58 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053501 | 0.053501 | 0.053501 | 0.0 | 0.24 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.20424 | 0.20424 | 0.20424 | 0.0 | 0.93 Other | | 0.04123 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800300 ave 800300 max 800300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800300 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.756861649977, Press = 0.962738208410118 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -20474.326 -20474.326 -20637.041 -20637.041 314.78255 314.78255 60362.376 60362.376 -757.48534 -757.48534 28000 -20472.044 -20472.044 -20632.46 -20632.46 310.33615 310.33615 60311.869 60311.869 2535.908 2535.908 Loop time of 22.6981 on 1 procs for 1000 steps with 4000 atoms Performance: 3.806 ns/day, 6.305 hours/ns, 44.057 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.338 | 22.338 | 22.338 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22466 | 0.22466 | 0.22466 | 0.0 | 0.99 Other | | 0.02141 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800222 ave 800222 max 800222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800222 Ave neighs/atom = 200.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825006738062, Press = 0.592293165397204 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -20472.044 -20472.044 -20632.46 -20632.46 310.33615 310.33615 60311.869 60311.869 2535.908 2535.908 29000 -20474.837 -20474.837 -20632.232 -20632.232 304.48999 304.48999 60331.329 60331.329 1213.3441 1213.3441 Loop time of 21.8082 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.058 hours/ns, 45.854 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.418 | 21.418 | 21.418 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25478 | 0.25478 | 0.25478 | 0.0 | 1.17 Other | | 0.02149 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800402 ave 800402 max 800402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800402 Ave neighs/atom = 200.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843460842964, Press = 3.1574983680143 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -20474.837 -20474.837 -20632.232 -20632.232 304.48999 304.48999 60331.329 60331.329 1213.3441 1213.3441 30000 -20469.074 -20469.074 -20631.889 -20631.889 314.97663 314.97663 60396.955 60396.955 -2943.5019 -2943.5019 Loop time of 21.8794 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.705 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.559 | 21.559 | 21.559 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18456 | 0.18456 | 0.18456 | 0.0 | 0.84 Other | | 0.02133 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800300 ave 800300 max 800300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800300 Ave neighs/atom = 200.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888916977955, Press = 0.552391646398035 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -20469.074 -20469.074 -20631.889 -20631.889 314.97663 314.97663 60396.955 60396.955 -2943.5019 -2943.5019 31000 -20468.949 -20468.949 -20633.328 -20633.328 318.00167 318.00167 60359.485 60359.485 -550.69399 -550.69399 Loop time of 21.5496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.009 ns/day, 5.986 hours/ns, 46.405 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.307 | 21.307 | 21.307 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053848 | 0.053848 | 0.053848 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.77 Other | | 0.02143 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800218 ave 800218 max 800218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800218 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839133623245, Press = -0.653404546924208 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -20468.949 -20468.949 -20633.328 -20633.328 318.00167 318.00167 60359.485 60359.485 -550.69399 -550.69399 32000 -20472.368 -20472.368 -20634.156 -20634.156 312.99005 312.99005 60327.003 60327.003 1517.2175 1517.2175 Loop time of 22.8518 on 1 procs for 1000 steps with 4000 atoms Performance: 3.781 ns/day, 6.348 hours/ns, 43.760 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.45 | 22.45 | 22.45 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074058 | 0.074058 | 0.074058 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30581 | 0.30581 | 0.30581 | 0.0 | 1.34 Other | | 0.02148 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800280 ave 800280 max 800280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800280 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891875730323, Press = 1.4183197669162 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -20472.368 -20472.368 -20634.156 -20634.156 312.99005 312.99005 60327.003 60327.003 1517.2175 1517.2175 33000 -20470.536 -20470.536 -20633.638 -20633.638 315.53331 315.53331 60349.956 60349.956 -78.556863 -78.556863 Loop time of 22.2 on 1 procs for 1000 steps with 4000 atoms Performance: 3.892 ns/day, 6.167 hours/ns, 45.045 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.838 | 21.838 | 21.838 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09538 | 0.09538 | 0.09538 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24489 | 0.24489 | 0.24489 | 0.0 | 1.10 Other | | 0.02156 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800252 ave 800252 max 800252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800252 Ave neighs/atom = 200.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889897871367, Press = 0.82647474100063 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -20470.536 -20470.536 -20633.638 -20633.638 315.53331 315.53331 60349.956 60349.956 -78.556863 -78.556863 34000 -20476.337 -20476.337 -20632.542 -20632.542 302.18772 302.18772 60346.208 60346.208 1.9006045 1.9006045 Loop time of 21.2991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.057 ns/day, 5.916 hours/ns, 46.950 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.978 | 20.978 | 20.978 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0545 | 0.0545 | 0.0545 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24465 | 0.24465 | 0.24465 | 0.0 | 1.15 Other | | 0.02159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800362 ave 800362 max 800362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800362 Ave neighs/atom = 200.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85231823526, Press = 0.33030219038653 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -20476.337 -20476.337 -20632.542 -20632.542 302.18772 302.18772 60346.208 60346.208 1.9006045 1.9006045 35000 -20470.504 -20470.504 -20634.529 -20634.529 317.31763 317.31763 60337.67 60337.67 885.74823 885.74823 Loop time of 27.2744 on 1 procs for 1000 steps with 4000 atoms Performance: 3.168 ns/day, 7.576 hours/ns, 36.664 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.87 | 26.87 | 26.87 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08795 | 0.08795 | 0.08795 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25494 | 0.25494 | 0.25494 | 0.0 | 0.93 Other | | 0.06147 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800266 ave 800266 max 800266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800266 Ave neighs/atom = 200.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837397862627, Press = 0.615012771674321 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -20470.504 -20470.504 -20634.529 -20634.529 317.31763 317.31763 60337.67 60337.67 885.74823 885.74823 36000 -20476.1 -20476.1 -20633.848 -20633.848 305.17589 305.17589 60339.565 60339.565 561.85943 561.85943 Loop time of 28.6815 on 1 procs for 1000 steps with 4000 atoms Performance: 3.012 ns/day, 7.967 hours/ns, 34.866 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.282 | 28.282 | 28.282 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053221 | 0.053221 | 0.053221 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30501 | 0.30501 | 0.30501 | 0.0 | 1.06 Other | | 0.04133 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800244 ave 800244 max 800244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800244 Ave neighs/atom = 200.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.770412540791, Press = 2.02625956741044 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -20476.1 -20476.1 -20633.848 -20633.848 305.17589 305.17589 60339.565 60339.565 561.85943 561.85943 37000 -20469.02 -20469.02 -20630.475 -20630.475 312.34542 312.34542 60389.928 60389.928 -2476.1673 -2476.1673 Loop time of 28.3892 on 1 procs for 1000 steps with 4000 atoms Performance: 3.043 ns/day, 7.886 hours/ns, 35.225 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.971 | 27.971 | 27.971 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073731 | 0.073731 | 0.073731 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30356 | 0.30356 | 0.30356 | 0.0 | 1.07 Other | | 0.04115 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800292 ave 800292 max 800292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800292 Ave neighs/atom = 200.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.758035338334, Press = 0.127579147220035 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -20469.02 -20469.02 -20630.475 -20630.475 312.34542 312.34542 60389.928 60389.928 -2476.1673 -2476.1673 38000 -20468.894 -20468.894 -20627.647 -20627.647 307.11838 307.11838 60332.762 60332.762 1196.2388 1196.2388 Loop time of 36.8565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.344 ns/day, 10.238 hours/ns, 27.132 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.401 | 36.401 | 36.401 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072794 | 0.072794 | 0.072794 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32169 | 0.32169 | 0.32169 | 0.0 | 0.87 Other | | 0.06103 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800250 ave 800250 max 800250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800250 Ave neighs/atom = 200.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.775379387126, Press = -0.421666732609579 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -20468.894 -20468.894 -20627.647 -20627.647 307.11838 307.11838 60332.762 60332.762 1196.2388 1196.2388 39000 -20472.743 -20472.743 -20633.339 -20633.339 310.68372 310.68372 60332.179 60332.179 1138.5238 1138.5238 Loop time of 39.6057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.182 ns/day, 11.002 hours/ns, 25.249 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.139 | 39.139 | 39.139 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072212 | 0.072212 | 0.072212 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35401 | 0.35401 | 0.35401 | 0.0 | 0.89 Other | | 0.04076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800338 ave 800338 max 800338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800338 Ave neighs/atom = 200.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843252625054, Press = 1.18403313316826 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -20472.743 -20472.743 -20633.339 -20633.339 310.68372 310.68372 60332.179 60332.179 1138.5238 1138.5238 40000 -20466.919 -20466.919 -20632.162 -20632.162 319.67418 319.67418 60374.422 60374.422 -1400.9893 -1400.9893 Loop time of 40.3209 on 1 procs for 1000 steps with 4000 atoms Performance: 2.143 ns/day, 11.200 hours/ns, 24.801 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 | 39.715 | 39.715 | 39.715 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42229 | 0.42229 | 0.42229 | 0.0 | 1.05 Other | | 0.06086 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800268 ave 800268 max 800268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800268 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867515294274, Press = 1.15219517454573 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -20466.919 -20466.919 -20632.162 -20632.162 319.67418 319.67418 60374.422 60374.422 -1400.9893 -1400.9893 41000 -20474.113 -20474.113 -20634.669 -20634.669 310.60784 310.60784 60390.639 60390.639 -2640.6767 -2640.6767 Loop time of 40.8009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.334 hours/ns, 24.509 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 | 40.207 | 40.207 | 40.207 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1121 | 0.1121 | 0.1121 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4406 | 0.4406 | 0.4406 | 0.0 | 1.08 Other | | 0.04088 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800242 ave 800242 max 800242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800242 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934799350189, Press = 0.0457756031302722 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -20474.113 -20474.113 -20634.669 -20634.669 310.60784 310.60784 60390.639 60390.639 -2640.6767 -2640.6767 42000 -20467.619 -20467.619 -20631.1 -20631.1 316.26534 316.26534 60323.251 60323.251 1970.121 1970.121 Loop time of 39.8153 on 1 procs for 1000 steps with 4000 atoms Performance: 2.170 ns/day, 11.060 hours/ns, 25.116 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 | 39.24 | 39.24 | 39.24 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38471 | 0.38471 | 0.38471 | 0.0 | 0.97 Other | | 0.04085 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800214 ave 800214 max 800214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800214 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961400456456, Press = -0.745951662940276 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -20467.619 -20467.619 -20631.1 -20631.1 316.26534 316.26534 60323.251 60323.251 1970.121 1970.121 43000 -20470.604 -20470.604 -20636.964 -20636.964 321.83526 321.83526 60325.285 60325.285 1909.7807 1909.7807 Loop time of 41.4941 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.526 hours/ns, 24.100 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.858 | 40.858 | 40.858 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17276 | 0.17276 | 0.17276 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42211 | 0.42211 | 0.42211 | 0.0 | 1.02 Other | | 0.04097 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800280 ave 800280 max 800280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800280 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.001125427554, Press = 1.31003712017487 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -20470.604 -20470.604 -20636.964 -20636.964 321.83526 321.83526 60325.285 60325.285 1909.7807 1909.7807 44000 -20469.185 -20469.185 -20632.388 -20632.388 315.72696 315.72696 60371.885 60371.885 -1323.4187 -1323.4187 Loop time of 39.1955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.204 ns/day, 10.888 hours/ns, 25.513 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.458 | 38.458 | 38.458 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19398 | 0.19398 | 0.19398 | 0.0 | 0.49 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.48204 | 0.48204 | 0.48204 | 0.0 | 1.23 Other | | 0.06141 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800278 ave 800278 max 800278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800278 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9888732247, Press = 1.10622891971711 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -20469.185 -20469.185 -20632.388 -20632.388 315.72696 315.72696 60371.885 60371.885 -1323.4187 -1323.4187 45000 -20476.072 -20476.072 -20634.423 -20634.423 306.34196 306.34196 60356.777 60356.777 -404.67176 -404.67176 Loop time of 37.0345 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.287 hours/ns, 27.002 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.52 | 36.52 | 36.52 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34069 | 0.34069 | 0.34069 | 0.0 | 0.92 Other | | 0.06124 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800240 ave 800240 max 800240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800240 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.948232476059, Press = -0.0487581734561492 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -20476.072 -20476.072 -20634.423 -20634.423 306.34196 306.34196 60356.777 60356.777 -404.67176 -404.67176 46000 -20470.076 -20470.076 -20633.16 -20633.16 315.49843 315.49843 60326.691 60326.691 1747.9719 1747.9719 Loop time of 38.0706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.269 ns/day, 10.575 hours/ns, 26.267 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.465 | 37.465 | 37.465 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1121 | 0.1121 | 0.1121 | 0.0 | 0.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41263 | 0.41263 | 0.41263 | 0.0 | 1.08 Other | | 0.08085 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800252 ave 800252 max 800252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800252 Ave neighs/atom = 200.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924830691397, Press = 0.614690489408723 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -20470.076 -20470.076 -20633.16 -20633.16 315.49843 315.49843 60326.691 60326.691 1747.9719 1747.9719 47000 -20475.504 -20475.504 -20635.307 -20635.307 309.14906 309.14906 60355.076 60355.076 -129.40944 -129.40944 Loop time of 38.1287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.591 hours/ns, 26.227 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.593 | 37.593 | 37.593 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19281 | 0.19281 | 0.19281 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28244 | 0.28244 | 0.28244 | 0.0 | 0.74 Other | | 0.06081 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800280 ave 800280 max 800280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800280 Ave neighs/atom = 200.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927712322694, Press = 1.20627889370517 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -20475.504 -20475.504 -20635.307 -20635.307 309.14906 309.14906 60355.076 60355.076 -129.40944 -129.40944 48000 -20470.342 -20470.342 -20634.966 -20634.966 318.47631 318.47631 60406.399 60406.399 -3361.1729 -3361.1729 Loop time of 39.2784 on 1 procs for 1000 steps with 4000 atoms Performance: 2.200 ns/day, 10.911 hours/ns, 25.459 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 | 38.721 | 38.721 | 38.721 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072172 | 0.072172 | 0.072172 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42397 | 0.42397 | 0.42397 | 0.0 | 1.08 Other | | 0.06105 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800238 ave 800238 max 800238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800238 Ave neighs/atom = 200.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900558777508, Press = -0.211702957766538 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -20470.342 -20470.342 -20634.966 -20634.966 318.47631 318.47631 60406.399 60406.399 -3361.1729 -3361.1729 49000 -20479.483 -20479.483 -20636.944 -20636.944 304.6205 304.6205 60324 60324 1853.1133 1853.1133 Loop time of 38.6523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.737 hours/ns, 25.872 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 | 38.105 | 38.105 | 38.105 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18602 | 0.18602 | 0.18602 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32022 | 0.32022 | 0.32022 | 0.0 | 0.83 Other | | 0.04084 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800182 ave 800182 max 800182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800182 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861888921477, Press = -0.121992374788868 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -20479.483 -20479.483 -20636.944 -20636.944 304.6205 304.6205 60324 60324 1853.1133 1853.1133 50000 -20468.794 -20468.794 -20631.838 -20631.838 315.41869 315.41869 60330.937 60330.937 1617.359 1617.359 Loop time of 38.1265 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.591 hours/ns, 26.228 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.593 | 37.593 | 37.593 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40072 | 0.40072 | 0.40072 | 0.0 | 1.05 Other | | 0.02085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800206 ave 800206 max 800206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800206 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84975437225, Press = 0.968309035539749 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -20468.794 -20468.794 -20631.838 -20631.838 315.41869 315.41869 60330.937 60330.937 1617.359 1617.359 51000 -20470.871 -20470.871 -20631.37 -20631.37 310.49552 310.49552 60360.574 60360.574 -393.31275 -393.31275 Loop time of 37.8827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.397 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 | 37.273 | 37.273 | 37.273 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42344 | 0.42344 | 0.42344 | 0.0 | 1.12 Other | | 0.04462 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800324 ave 800324 max 800324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800324 Ave neighs/atom = 200.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855959439282, Press = 1.05980419180851 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -20470.871 -20470.871 -20631.37 -20631.37 310.49552 310.49552 60360.574 60360.574 -393.31275 -393.31275 52000 -20470.442 -20470.442 -20631.96 -20631.96 312.46761 312.46761 60367.82 60367.82 -1031.6093 -1031.6093 Loop time of 38.5433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.706 hours/ns, 25.945 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 | 37.926 | 37.926 | 37.926 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38101 | 0.38101 | 0.38101 | 0.0 | 0.99 Other | | 0.0812 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800270 ave 800270 max 800270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800270 Ave neighs/atom = 200.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920484494203, Press = -0.0248493574797435 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -20470.442 -20470.442 -20631.96 -20631.96 312.46761 312.46761 60367.82 60367.82 -1031.6093 -1031.6093 53000 -20468.848 -20468.848 -20629.533 -20629.533 310.85479 310.85479 60319.455 60319.455 2173.3599 2173.3599 Loop time of 37.858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.516 hours/ns, 26.414 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.276 | 37.276 | 37.276 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14043 | 0.14043 | 0.14043 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36035 | 0.36035 | 0.36035 | 0.0 | 0.95 Other | | 0.08101 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800274 ave 800274 max 800274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800274 Ave neighs/atom = 200.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930108857877, Press = -0.0705713982918564 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -20468.848 -20468.848 -20629.533 -20629.533 310.85479 310.85479 60319.455 60319.455 2173.3599 2173.3599 54000 -20473.143 -20473.143 -20634.689 -20634.689 312.52107 312.52107 60313.687 60313.687 2518.472 2518.472 Loop time of 38.7198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.755 hours/ns, 25.827 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 | 38.157 | 38.157 | 38.157 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092176 | 0.092176 | 0.092176 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38981 | 0.38981 | 0.38981 | 0.0 | 1.01 Other | | 0.08093 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800306 ave 800306 max 800306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800306 Ave neighs/atom = 200.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.97480233354, Press = 1.41074555044273 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -20473.143 -20473.143 -20634.689 -20634.689 312.52107 312.52107 60313.687 60313.687 2518.472 2518.472 55000 -20467.967 -20467.967 -20629.788 -20629.788 313.05392 313.05392 60390.456 60390.456 -2578.6125 -2578.6125 Loop time of 40.8222 on 1 procs for 1000 steps with 4000 atoms Performance: 2.116 ns/day, 11.339 hours/ns, 24.496 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 | 40.389 | 40.389 | 40.389 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091821 | 0.091821 | 0.091821 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28008 | 0.28008 | 0.28008 | 0.0 | 0.69 Other | | 0.06078 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800290 ave 800290 max 800290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800290 Ave neighs/atom = 200.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.003175393014, Press = 0.800245605768676 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -20467.967 -20467.967 -20629.788 -20629.788 313.05392 313.05392 60390.456 60390.456 -2578.6125 -2578.6125 56000 -20475.179 -20475.179 -20634.528 -20634.528 308.26973 308.26973 6.71668 -526.71668 Loop time of 39.3337 on 1 procs for 1000 steps with 4000 atoms Performance: 2.197 ns/day, 10.926 hours/ns, 25.423 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 | 38.727 | 38.727 | 38.727 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072979 | 0.072979 | 0.072979 | 0.0 | 0.19 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.45238 | 0.45238 | 0.45238 | 0.0 | 1.15 Other | | 0.08118 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800174 ave 800174 max 800174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800174 Ave neighs/atom = 200.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906988347361, Press = 0.6894268507624 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -20512.514 -20512.514 -20653.772 -20653.772 273.27443 273.27443 60349.448 60349.448 -526.71668 -526.71668 57000 -20511.551 -20511.551 -20651.766 -20651.766 271.25458 271.25458 60366.559 60366.559 -1565.4118 -1565.4118 Loop time of 37.3652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.312 ns/day, 10.379 hours/ns, 26.763 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.874 | 36.874 | 36.874 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27182 | 0.27182 | 0.27182 | 0.0 | 0.73 Other | | 0.07102 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800152 ave 800152 max 800152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800152 Ave neighs/atom = 200.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900982362948, Press = 0.112811526918575 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -20511.551 -20511.551 -20651.766 -20651.766 271.25458 271.25458 60366.559 60366.559 -1565.4118 -1565.4118 58000 -20514.665 -20514.665 -20656.782 -20656.782 274.93647 274.93647 60377.628 60377.628 -2277.1577 -2277.1577 Loop time of 36.8408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.345 ns/day, 10.234 hours/ns, 27.144 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.216 | 36.216 | 36.216 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13284 | 0.13284 | 0.13284 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41086 | 0.41086 | 0.41086 | 0.0 | 1.12 Other | | 0.0812 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800164 ave 800164 max 800164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800164 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884719181853, Press = 0.00533536756569075 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -20514.665 -20514.665 -20656.782 -20656.782 274.93647 274.93647 60377.628 60377.628 -2277.1577 -2277.1577 59000 -20510.5 -20510.5 -20651.679 -20651.679 273.12067 273.12067 60353.149 60353.149 -683.39895 -683.39895 Loop time of 37.6261 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.452 hours/ns, 26.577 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 | 37.162 | 37.162 | 37.162 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30022 | 0.30022 | 0.30022 | 0.0 | 0.80 Other | | 0.04097 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800160 ave 800160 max 800160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800160 Ave neighs/atom = 200.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861234722431, Press = 0.794880956257048 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -20510.5 -20510.5 -20651.679 -20651.679 273.12067 273.12067 60353.149 60353.149 -683.39895 -683.39895 60000 -20516.85 -20516.85 -20655.76 -20655.76 268.73049 268.73049 60350.659 60350.659 -626.40535 -626.40535 Loop time of 36.3229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.379 ns/day, 10.090 hours/ns, 27.531 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.787 | 35.787 | 35.787 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052686 | 0.052686 | 0.052686 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4018 | 0.4018 | 0.4018 | 0.0 | 1.11 Other | | 0.08131 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800184 ave 800184 max 800184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800184 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853678265675, Press = 0.76049179368389 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -20516.85 -20516.85 -20655.76 -20655.76 268.73049 268.73049 60350.659 60350.659 -626.40535 -626.40535 61000 -20512.725 -20512.725 -20656.861 -20656.861 278.84082 278.84082 60378.738 60378.738 -2326.3553 -2326.3553 Loop time of 36.5689 on 1 procs for 1000 steps with 4000 atoms Performance: 2.363 ns/day, 10.158 hours/ns, 27.346 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.015 | 36.015 | 36.015 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39994 | 0.39994 | 0.39994 | 0.0 | 1.09 Other | | 0.04129 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800154 ave 800154 max 800154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800154 Ave neighs/atom = 200.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.827640927658, Press = 0.423206707541469 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -20512.725 -20512.725 -20656.861 -20656.861 278.84082 278.84082 60378.738 60378.738 -2326.3553 -2326.3553 62000 -20515.62 -20515.62 -20657.759 -20657.759 274.9779 274.9779 60374.398 60374.398 -2039.2478 -2039.2478 Loop time of 40.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.132 ns/day, 11.259 hours/ns, 24.672 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 | 39.855 | 39.855 | 39.855 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19238 | 0.19238 | 0.19238 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42285 | 0.42285 | 0.42285 | 0.0 | 1.04 Other | | 0.06121 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800140 ave 800140 max 800140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800140 Ave neighs/atom = 200.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828061835275, Press = 0.410761224739963 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -20515.62 -20515.62 -20657.759 -20657.759 274.9779 274.9779 60374.398 60374.398 -2039.2478 -2039.2478 63000 -20512.783 -20512.783 -20651.312 -20651.312 267.99434 267.99434 60374.564 60374.564 -2167.1958 -2167.1958 Loop time of 43.3351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.994 ns/day, 12.038 hours/ns, 23.076 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 | 42.699 | 42.699 | 42.699 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44198 | 0.44198 | 0.44198 | 0.0 | 1.02 Other | | 0.04117 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800118 ave 800118 max 800118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800118 Ave neighs/atom = 200.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821002258591, Press = 0.488307977495063 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -20512.783 -20512.783 -20651.312 -20651.312 267.99434 267.99434 60374.564 60374.564 -2167.1958 -2167.1958 64000 -20514.157 -20514.157 -20651.704 -20651.704 266.0928 266.0928 60402.085 60402.085 -3927.4628 -3927.4628 Loop time of 44.9565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.488 hours/ns, 22.244 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.261 | 44.261 | 44.261 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.56156 | 0.56156 | 0.56156 | 0.0 | 1.25 Other | | 0.02089 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800192 ave 800192 max 800192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800192 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.832940683022, Press = 0.415736590746508 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -20514.157 -20514.157 -20651.704 -20651.704 266.0928 266.0928 60402.085 60402.085 -3927.4628 -3927.4628 65000 -20506.752 -20506.752 -20650.938 -20650.938 278.93773 278.93773 60377.63 60377.63 -1985.8832 -1985.8832 Loop time of 43.0651 on 1 procs for 1000 steps with 4000 atoms Performance: 2.006 ns/day, 11.963 hours/ns, 23.221 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 | 42.327 | 42.327 | 42.327 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.153 | 0.153 | 0.153 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.50415 | 0.50415 | 0.50415 | 0.0 | 1.17 Other | | 0.08128 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800132 ave 800132 max 800132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800132 Ave neighs/atom = 200.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858130261357, Press = 0.86382989576629 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -20506.752 -20506.752 -20650.938 -20650.938 278.93773 278.93773 60377.63 60377.63 -1985.8832 -1985.8832 66000 -20515.855 -20515.855 -20658.549 -20658.549 276.05152 276.05152 60365.382 60365.382 -1465.3933 -1465.3933 Loop time of 43.2875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.996 ns/day, 12.024 hours/ns, 23.101 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.638 | 42.638 | 42.638 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47513 | 0.47513 | 0.47513 | 0.0 | 1.10 Other | | 0.06122 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800144 ave 800144 max 800144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800144 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877273432344, Press = 1.01402596314811 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -20515.855 -20515.855 -20658.549 -20658.549 276.05152 276.05152 60365.382 60365.382 -1465.3933 -1465.3933 67000 -20510.188 -20510.188 -20651.283 -20651.283 272.95885 272.95885 60352.692 60352.692 -588.70775 -588.70775 Loop time of 41.7202 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.589 hours/ns, 23.969 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 | 40.885 | 40.885 | 40.885 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.61099 | 0.61099 | 0.61099 | 0.0 | 1.46 Other | | 0.1112 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800082 ave 800082 max 800082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800082 Ave neighs/atom = 200.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884817360288, Press = 1.08593841015494 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -20510.188 -20510.188 -20651.283 -20651.283 272.95885 272.95885 60352.692 60352.692 -588.70775 -588.70775 68000 -20508.523 -20508.523 -20650.796 -20650.796 275.23602 275.23602 60350.383 60350.383 -675.64196 -675.64196 Loop time of 42.4706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.797 hours/ns, 23.546 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 | 41.82 | 41.82 | 41.82 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12736 | 0.12736 | 0.12736 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48155 | 0.48155 | 0.48155 | 0.0 | 1.13 Other | | 0.04114 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800180 ave 800180 max 800180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800180 Ave neighs/atom = 200.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890213657094, Press = 1.24115378182653 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -20508.523 -20508.523 -20650.796 -20650.796 275.23602 275.23602 60350.383 60350.383 -675.64196 -675.64196 69000 -20513.643 -20513.643 -20656.14 -20656.14 275.66831 275.66831 60364.7 60364.7 -1551.7077 -1551.7077 Loop time of 45.159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.544 hours/ns, 22.144 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 | 44.463 | 44.463 | 44.463 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52224 | 0.52224 | 0.52224 | 0.0 | 1.16 Other | | 0.06111 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800162 ave 800162 max 800162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800162 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.923779292734, Press = 1.40902744751558 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -20513.643 -20513.643 -20656.14 -20656.14 275.66831 275.66831 60364.7 60364.7 -1551.7077 -1551.7077 70000 -20508.203 -20508.203 -20652.849 -20652.849 279.82679 279.82679 60352.213 60352.213 -667.58619 -667.58619 Loop time of 42.3144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.754 hours/ns, 23.633 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.758 | 41.758 | 41.758 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14036 | 0.14036 | 0.14036 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3349 | 0.3349 | 0.3349 | 0.0 | 0.79 Other | | 0.08072 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800164 ave 800164 max 800164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800164 Ave neighs/atom = 200.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.944043111313, Press = 1.5574670637119 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -20508.203 -20508.203 -20652.849 -20652.849 279.82679 279.82679 60352.213 60352.213 -667.58619 -667.58619 71000 -20512.393 -20512.393 -20654.625 -20654.625 275.1578 275.1578 60332.529 60332.529 619.07512 619.07512 Loop time of 43.2753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.997 ns/day, 12.021 hours/ns, 23.108 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.592 | 42.592 | 42.592 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15418 | 0.15418 | 0.15418 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42845 | 0.42845 | 0.42845 | 0.0 | 0.99 Other | | 0.1011 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800180 ave 800180 max 800180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800180 Ave neighs/atom = 200.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.953584889366, Press = 1.30243942728538 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -20512.393 -20512.393 -20654.625 -20654.625 275.1578 275.1578 60332.529 60332.529 619.07512 619.07512 72000 -20519.082 -20519.082 -20655.585 -20655.585 264.07416 264.07416 60329.863 60329.863 665.99158 665.99158 Loop time of 42.5371 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.816 hours/ns, 23.509 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.769 | 41.769 | 41.769 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17327 | 0.17327 | 0.17327 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52343 | 0.52343 | 0.52343 | 0.0 | 1.23 Other | | 0.07116 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800172 ave 800172 max 800172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800172 Ave neighs/atom = 200.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946326921663, Press = 1.23404332997245 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -20519.082 -20519.082 -20655.585 -20655.585 264.07416 264.07416 60329.863 60329.863 665.99158 665.99158 73000 -20510.833 -20510.833 -20651.66 -20651.66 272.44059 272.44059 60325.312 60325.312 1087.1012 1087.1012 Loop time of 42.0287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.675 hours/ns, 23.793 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 | 41.566 | 41.566 | 41.566 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.29 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.31899 | 0.31899 | 0.31899 | 0.0 | 0.76 Other | | 0.02116 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800132 ave 800132 max 800132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800132 Ave neighs/atom = 200.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935651419061, Press = 1.12690666821863 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -20510.833 -20510.833 -20651.66 -20651.66 272.44059 272.44059 60325.312 60325.312 1087.1012 1087.1012 74000 -20508.337 -20508.337 -20650.329 -20650.329 274.69296 274.69296 60319.399 60319.399 1519.7384 1519.7384 Loop time of 41.5271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.535 hours/ns, 24.081 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 | 40.717 | 40.717 | 40.717 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17637 | 0.17637 | 0.17637 | 0.0 | 0.42 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.57219 | 0.57219 | 0.57219 | 0.0 | 1.38 Other | | 0.06108 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800170 ave 800170 max 800170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800170 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943301974711, Press = 1.25327400761988 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -20508.337 -20508.337 -20650.329 -20650.329 274.69296 274.69296 60319.399 60319.399 1519.7384 1519.7384 75000 -20515.081 -20515.081 -20655.31 -20655.31 271.28206 271.28206 60311.761 60311.761 1886.6683 1886.6683 Loop time of 40.0348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.158 ns/day, 11.121 hours/ns, 24.978 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.492 | 39.492 | 39.492 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38204 | 0.38204 | 0.38204 | 0.0 | 0.95 Other | | 0.04098 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800200 ave 800200 max 800200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800200 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.953363584155, Press = 1.14749303407012 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -20515.081 -20515.081 -20655.31 -20655.31 271.28206 271.28206 60311.761 60311.761 1886.6683 1886.6683 76000 -20509.864 -20509.864 -20653.455 -20653.455 277.7867 277.7867 60317.986 60317.986 1557.4454 1557.4454 Loop time of 37.8805 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.522 hours/ns, 26.399 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.263 | 37.263 | 37.263 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12948 | 0.12948 | 0.12948 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46638 | 0.46638 | 0.46638 | 0.0 | 1.23 Other | | 0.0211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800146 ave 800146 max 800146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800146 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.95437413773, Press = 1.18842312697338 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -20509.864 -20509.864 -20653.455 -20653.455 277.7867 277.7867 60317.986 60317.986 1557.4454 1557.4454 77000 -20513.05 -20513.05 -20654.032 -20654.032 272.73925 272.73925 60311.822 60311.822 1921.1862 1921.1862 Loop time of 37.6474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.295 ns/day, 10.458 hours/ns, 26.562 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.07 | 37.07 | 37.07 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19311 | 0.19311 | 0.19311 | 0.0 | 0.51 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36281 | 0.36281 | 0.36281 | 0.0 | 0.96 Other | | 0.02114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800208 ave 800208 max 800208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800208 Ave neighs/atom = 200.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.956884889956, Press = 1.06000958040149 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -20513.05 -20513.05 -20654.032 -20654.032 272.73925 272.73925 60311.822 60311.822 1921.1862 1921.1862 78000 -20504.617 -20504.617 -20648.237 -20648.237 277.84219 277.84219 60325.066 60325.066 1124.8888 1124.8888 Loop time of 34.9811 on 1 procs for 1000 steps with 4000 atoms Performance: 2.470 ns/day, 9.717 hours/ns, 28.587 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.538 | 34.538 | 34.538 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13268 | 0.13268 | 0.13268 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28896 | 0.28896 | 0.28896 | 0.0 | 0.83 Other | | 0.02126 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800154 ave 800154 max 800154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800154 Ave neighs/atom = 200.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.974311690082, Press = 0.909915310647917 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -20504.617 -20504.617 -20648.237 -20648.237 277.84219 277.84219 60325.066 60325.066 1124.8888 1124.8888 79000 -20512.927 -20512.927 -20653.557 -20653.557 272.05829 272.05829 60331.703 60331.703 807.42447 807.42447 Loop time of 34.4138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.511 ns/day, 9.559 hours/ns, 29.058 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.876 | 33.876 | 33.876 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13337 | 0.13337 | 0.13337 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38298 | 0.38298 | 0.38298 | 0.0 | 1.11 Other | | 0.02113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800204 ave 800204 max 800204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800204 Ave neighs/atom = 200.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.002135552159, Press = 0.946004771366911 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -20512.927 -20512.927 -20653.557 -20653.557 272.05829 272.05829 60331.703 60331.703 807.42447 807.42447 80000 -20512.451 -20512.451 -20654.972 -20654.972 275.7164 275.7164 60325.262 60325.262 922.96496 922.96496 Loop time of 32.7684 on 1 procs for 1000 steps with 4000 atoms Performance: 2.637 ns/day, 9.102 hours/ns, 30.517 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.293 | 32.293 | 32.293 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34109 | 0.34109 | 0.34109 | 0.0 | 1.04 Other | | 0.02115 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800192 ave 800192 max 800192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800192 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.003368181751, Press = 0.894867061205165 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -20512.451 -20512.451 -20654.972 -20654.972 275.7164 275.7164 60325.262 60325.262 922.96496 922.96496 81000 -20514.877 -20514.877 -20654.364 -20654.364 269.84713 269.84713 60325.267 60325.267 937.54515 937.54515 Loop time of 30.3938 on 1 procs for 1000 steps with 4000 atoms Performance: 2.843 ns/day, 8.443 hours/ns, 32.901 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.894 | 29.894 | 29.894 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34565 | 0.34565 | 0.34565 | 0.0 | 1.14 Other | | 0.0411 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800150 ave 800150 max 800150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800150 Ave neighs/atom = 200.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.008319368754, Press = 0.797322109045845 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -20514.877 -20514.877 -20654.364 -20654.364 269.84713 269.84713 60325.267 60325.267 937.54515 937.54515 82000 -20509.89 -20509.89 -20653.025 -20653.025 276.90278 276.90278 60308.775 60308.775 2161.086 2161.086 Loop time of 27.25 on 1 procs for 1000 steps with 4000 atoms Performance: 3.171 ns/day, 7.569 hours/ns, 36.697 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.794 | 26.794 | 26.794 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28097 | 0.28097 | 0.28097 | 0.0 | 1.03 Other | | 0.06124 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800166 ave 800166 max 800166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800166 Ave neighs/atom = 200.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.008216984983, Press = 0.92409913686828 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -20509.89 -20509.89 -20653.025 -20653.025 276.90278 276.90278 60308.775 60308.775 2161.086 2161.086 83000 -20514.236 -20514.236 -20652.23 -20652.23 266.95831 266.95831 60278.449 60278.449 4035.8272 4035.8272 Loop time of 29.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.909 ns/day, 8.250 hours/ns, 33.671 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.183 | 29.183 | 29.183 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093056 | 0.093056 | 0.093056 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36256 | 0.36256 | 0.36256 | 0.0 | 1.22 Other | | 0.06126 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800194 ave 800194 max 800194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800194 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.031294294712, Press = 0.980599036139004 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -20514.236 -20514.236 -20652.23 -20652.23 266.95831 266.95831 60278.449 60278.449 4035.8272 4035.8272 84000 -20512.375 -20512.375 -20654.776 -20654.776 275.48451 275.48451 60307.975 60307.975 2203.9688 2203.9688 Loop time of 27.9401 on 1 procs for 1000 steps with 4000 atoms Performance: 3.092 ns/day, 7.761 hours/ns, 35.791 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.523 | 27.523 | 27.523 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072922 | 0.072922 | 0.072922 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30304 | 0.30304 | 0.30304 | 0.0 | 1.08 Other | | 0.04105 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800236 ave 800236 max 800236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800236 Ave neighs/atom = 200.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.038470248982, Press = 0.765302859020838 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -20512.375 -20512.375 -20654.776 -20654.776 275.48451 275.48451 60307.975 60307.975 2203.9688 2203.9688 85000 -20514.547 -20514.547 -20654.461 -20654.461 270.67345 270.67345 60329.506 60329.506 780.93158 780.93158 Loop time of 28.2624 on 1 procs for 1000 steps with 4000 atoms Performance: 3.057 ns/day, 7.851 hours/ns, 35.383 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.816 | 27.816 | 27.816 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1237 | 0.1237 | 0.1237 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24301 | 0.24301 | 0.24301 | 0.0 | 0.86 Other | | 0.08017 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800150 ave 800150 max 800150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800150 Ave neighs/atom = 200.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.024213397296, Press = 0.656020618781239 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -20514.547 -20514.547 -20654.461 -20654.461 270.67345 270.67345 60329.506 60329.506 780.93158 780.93158 86000 -20515.637 -20515.637 -20654.421 -20654.421 268.48738 268.48738 60327.437 60327.437 915.39727 915.39727 Loop time of 27.2173 on 1 procs for 1000 steps with 4000 atoms Performance: 3.174 ns/day, 7.560 hours/ns, 36.741 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.837 | 26.837 | 26.837 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2256 | 0.2256 | 0.2256 | 0.0 | 0.83 Other | | 0.02118 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800190 ave 800190 max 800190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800190 Ave neighs/atom = 200.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.015879811928, Press = 0.740455065287115 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -20515.637 -20515.637 -20654.421 -20654.421 268.48738 268.48738 60327.437 60327.437 915.39727 915.39727 87000 -20510.145 -20510.145 -20651.582 -20651.582 273.61944 273.61944 60327.953 60327.953 921.55263 921.55263 Loop time of 30.1574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.865 ns/day, 8.377 hours/ns, 33.159 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.638 | 29.638 | 29.638 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34471 | 0.34471 | 0.34471 | 0.0 | 1.14 Other | | 0.0614 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800182 ave 800182 max 800182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800182 Ave neighs/atom = 200.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.001975046281, Press = 0.92663527139398 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -20510.145 -20510.145 -20651.582 -20651.582 273.61944 273.61944 60327.953 60327.953 921.55263 921.55263 88000 -20509.799 -20509.799 -20651.63 -20651.63 274.38218 274.38218 60323.291 60323.291 1250.4866 1250.4866 Loop time of 33.6383 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.344 hours/ns, 29.728 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.214 | 33.214 | 33.214 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073956 | 0.073956 | 0.073956 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26936 | 0.26936 | 0.26936 | 0.0 | 0.80 Other | | 0.08123 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800200 ave 800200 max 800200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800200 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00868928666, Press = 0.772215435675651 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -20509.799 -20509.799 -20651.63 -20651.63 274.38218 274.38218 60323.291 60323.291 1250.4866 1250.4866 89000 -20511.901 -20511.901 -20653.642 -20653.642 274.20835 274.20835 60313.141 60313.141 2073.221 2073.221 Loop time of 34.3265 on 1 procs for 1000 steps with 4000 atoms Performance: 2.517 ns/day, 9.535 hours/ns, 29.132 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 | 33.868 | 33.868 | 33.868 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.45 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.26408 | 0.26408 | 0.26408 | 0.0 | 0.77 Other | | 0.04135 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800142 ave 800142 max 800142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800142 Ave neighs/atom = 200.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.023923120768, Press = 0.671325206438067 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -20511.901 -20511.901 -20653.642 -20653.642 274.20835 274.20835 60313.141 60313.141 2073.221 2073.221 90000 -20517.875 -20517.875 -20655.109 -20655.109 265.48903 265.48903 60311.962 60311.962 1759.7487 1759.7487 Loop time of 34.7913 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.664 hours/ns, 28.743 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.233 | 34.233 | 34.233 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13352 | 0.13352 | 0.13352 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32338 | 0.32338 | 0.32338 | 0.0 | 0.93 Other | | 0.1014 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800178 ave 800178 max 800178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800178 Ave neighs/atom = 200.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.011060425485, Press = 0.580979846147577 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -20517.875 -20517.875 -20655.109 -20655.109 265.48903 265.48903 60311.962 60311.962 1759.7487 1759.7487 91000 -20512.471 -20512.471 -20653.366 -20653.366 272.56947 272.56947 60312.361 60312.361 1821.5533 1821.5533 Loop time of 34.0478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.538 ns/day, 9.458 hours/ns, 29.370 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.482 | 33.482 | 33.482 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13288 | 0.13288 | 0.13288 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33207 | 0.33207 | 0.33207 | 0.0 | 0.98 Other | | 0.1012 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800202 ave 800202 max 800202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800202 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000231173294, Press = 0.519815204450785 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -20512.471 -20512.471 -20653.366 -20653.366 272.56947 272.56947 60312.361 60312.361 1821.5533 1821.5533 92000 -20513.912 -20513.912 -20656.046 -20656.046 274.96892 274.96892 60311.458 60311.458 1905.2039 1905.2039 Loop time of 34.6443 on 1 procs for 1000 steps with 4000 atoms Performance: 2.494 ns/day, 9.623 hours/ns, 28.865 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.166 | 34.166 | 34.166 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13341 | 0.13341 | 0.13341 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32406 | 0.32406 | 0.32406 | 0.0 | 0.94 Other | | 0.02116 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800218 ave 800218 max 800218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800218 Ave neighs/atom = 200.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.997696154671, Press = 0.281317335700515 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -20513.912 -20513.912 -20656.046 -20656.046 274.96892 274.96892 60311.458 60311.458 1905.2039 1905.2039 93000 -20516.961 -20516.961 -20656.873 -20656.873 270.66896 270.66896 60307.287 60307.287 2222.4343 2222.4343 Loop time of 33.8053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.556 ns/day, 9.390 hours/ns, 29.581 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.267 | 33.267 | 33.267 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38395 | 0.38395 | 0.38395 | 0.0 | 1.14 Other | | 0.02109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800202 ave 800202 max 800202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800202 Ave neighs/atom = 200.05 Neighbor list builds = 0 Dangerous builds = 0 60341.691417934 LAMMPS calculation completed