LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.42888 5.42888 5.42888 Created orthogonal box = (0 0 0) to (54.2888 54.2888 54.2888) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000779867 secs Initial system volume: 160003.734725217 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 = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.96 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36703.535 -36703.535 -37027.317 -37027.317 313.15 313.15 160003.73 160003.73 2161.4288 2161.4288 1000 -36349.516 -36349.516 -36686.732 -36686.732 326.14279 326.14279 160888.07 160888.07 743.30877 743.30877 Loop time of 58.9084 on 1 procs for 1000 steps with 8000 atoms Performance: 1.467 ns/day, 16.363 hours/ns, 16.975 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.059 | 58.059 | 58.059 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 0.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.66773 | 0.66773 | 0.66773 | 0.0 | 1.13 Other | | 0.07454 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36349.516 -36349.516 -36686.732 -36686.732 326.14279 326.14279 160888.07 160888.07 743.30877 743.30877 2000 -36383.771 -36383.771 -36707.915 -36707.915 313.50029 313.50029 160927.43 160927.43 332.94132 332.94132 Loop time of 59.4453 on 1 procs for 1000 steps with 8000 atoms Performance: 1.453 ns/day, 16.513 hours/ns, 16.822 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.553 | 58.553 | 58.553 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073575 | 0.073575 | 0.073575 | 0.0 | 0.12 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.74689 | 0.74689 | 0.74689 | 0.0 | 1.26 Other | | 0.0717 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36383.771 -36383.771 -36707.915 -36707.915 313.50029 313.50029 160927.43 160927.43 332.94132 332.94132 3000 -36368.827 -36368.827 -36691.5 -36691.5 312.07762 312.07762 160985.44 160985.44 20.823311 20.823311 Loop time of 59.2489 on 1 procs for 1000 steps with 8000 atoms Performance: 1.458 ns/day, 16.458 hours/ns, 16.878 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.455 | 58.455 | 58.455 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096379 | 0.096379 | 0.096379 | 0.0 | 0.16 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.59043 | 0.59043 | 0.59043 | 0.0 | 1.00 Other | | 0.1068 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36368.827 -36368.827 -36691.5 -36691.5 312.07762 312.07762 160985.44 160985.44 20.823311 20.823311 4000 -36376.675 -36376.675 -36701.507 -36701.507 314.16525 314.16525 160985.33 160985.33 -43.89159 -43.89159 Loop time of 60.1079 on 1 procs for 1000 steps with 8000 atoms Performance: 1.437 ns/day, 16.697 hours/ns, 16.637 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.247 | 59.247 | 59.247 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063558 | 0.063558 | 0.063558 | 0.0 | 0.11 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.74187 | 0.74187 | 0.74187 | 0.0 | 1.23 Other | | 0.05515 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36376.675 -36376.675 -36701.507 -36701.507 314.16525 314.16525 160985.33 160985.33 -43.89159 -43.89159 5000 -36375.119 -36375.119 -36693.714 -36693.714 308.13242 308.13242 161049.82 161049.82 -391.51742 -391.51742 Loop time of 59.2676 on 1 procs for 1000 steps with 8000 atoms Performance: 1.458 ns/day, 16.463 hours/ns, 16.873 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.491 | 58.491 | 58.491 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10791 | 0.10791 | 0.10791 | 0.0 | 0.18 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.61812 | 0.61812 | 0.61812 | 0.0 | 1.04 Other | | 0.05096 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.110183162818, Press = 31.2356362064088 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36375.119 -36375.119 -36693.714 -36693.714 308.13242 308.13242 161049.82 161049.82 -391.51742 -391.51742 6000 -36370.036 -36370.036 -36686.723 -36686.723 306.28795 306.28795 161067.42 161067.42 -672.5102 -672.5102 Loop time of 60.079 on 1 procs for 1000 steps with 8000 atoms Performance: 1.438 ns/day, 16.689 hours/ns, 16.645 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.219 | 59.219 | 59.219 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.17 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.69832 | 0.69832 | 0.69832 | 0.0 | 1.16 Other | | 0.05815 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844744556098, Press = 16.6047373811882 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36370.036 -36370.036 -36686.723 -36686.723 306.28795 306.28795 161067.42 161067.42 -672.5102 -672.5102 7000 -36377.126 -36377.126 -36707.151 -36707.151 319.18814 319.18814 160940.1 160940.1 183.58904 183.58904 Loop time of 59.6909 on 1 procs for 1000 steps with 8000 atoms Performance: 1.447 ns/day, 16.581 hours/ns, 16.753 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.889 | 58.889 | 58.889 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14039 | 0.14039 | 0.14039 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.54859 | 0.54859 | 0.54859 | 0.0 | 0.92 Other | | 0.113 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109738944797, Press = 13.2504268150637 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36377.126 -36377.126 -36707.151 -36707.151 319.18814 319.18814 160940.1 160940.1 183.58904 183.58904 8000 -36368.835 -36368.835 -36689.498 -36689.498 310.13325 310.13325 160882.18 160882.18 422.21427 422.21427 Loop time of 59.6717 on 1 procs for 1000 steps with 8000 atoms Performance: 1.448 ns/day, 16.575 hours/ns, 16.758 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.755 | 58.755 | 58.755 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084008 | 0.084008 | 0.084008 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.76187 | 0.76187 | 0.76187 | 0.0 | 1.28 Other | | 0.07103 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.083134806471, Press = 5.91886217645944 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36368.835 -36368.835 -36689.498 -36689.498 310.13325 310.13325 160882.18 160882.18 422.21427 422.21427 9000 -36378.067 -36378.067 -36706.227 -36706.227 317.38417 317.38417 160840.34 160840.34 807.24431 807.24431 Loop time of 54.6145 on 1 procs for 1000 steps with 8000 atoms Performance: 1.582 ns/day, 15.171 hours/ns, 18.310 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.977 | 53.977 | 53.977 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043882 | 0.043882 | 0.043882 | 0.0 | 0.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.53803 | 0.53803 | 0.53803 | 0.0 | 0.99 Other | | 0.05549 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.079881214803, Press = -0.701818006580685 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36378.067 -36378.067 -36706.227 -36706.227 317.38417 317.38417 160840.34 160840.34 807.24431 807.24431 10000 -36371.891 -36371.891 -36701.597 -36701.597 318.87944 318.87944 11067.19 161067.19 -148.52104 -148.52104 Loop time of 51.8884 on 1 procs for 1000 steps with 8000 atoms Performance: 1.665 ns/day, 14.413 hours/ns, 19.272 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.124 | 51.124 | 51.124 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12635 | 0.12635 | 0.12635 | 0.0 | 0.24 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.5715 | 0.5715 | 0.5715 | 0.0 | 1.10 Other | | 0.06647 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13952085469, Press = 1.43923434442246 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36329.649 -36329.649 -36669.894 -36669.894 329.07296 329.07296 161067.19 161067.19 -148.52104 -148.52104 11000 -36336.669 -36336.669 -36686.474 -36686.474 338.31861 338.31861 161046.47 161046.47 -71.347771 -71.347771 Loop time of 53.0388 on 1 procs for 1000 steps with 8000 atoms Performance: 1.629 ns/day, 14.733 hours/ns, 18.854 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.292 | 52.292 | 52.292 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 0.20 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.58341 | 0.58341 | 0.58341 | 0.0 | 1.10 Other | | 0.05703 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.139559271608, Press = 6.0217573810115 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36336.669 -36336.669 -36686.474 -36686.474 338.31861 338.31861 161046.47 161046.47 -71.347771 -71.347771 12000 -36329.25 -36329.25 -36670.874 -36670.874 330.40586 330.40586 160888.81 160888.81 821.07724 821.07724 Loop time of 54.9835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.571 ns/day, 15.273 hours/ns, 18.187 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.299 | 54.299 | 54.299 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.50166 | 0.50166 | 0.50166 | 0.0 | 0.91 Other | | 0.07677 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.033127602497, Press = 2.53190016786562 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36329.25 -36329.25 -36670.874 -36670.874 330.40586 330.40586 160888.81 160888.81 821.07724 821.07724 13000 -36332.126 -36332.126 -36676.81 -36676.81 333.36561 333.36561 161089.86 161089.86 -318.28117 -318.28117 Loop time of 51.6389 on 1 procs for 1000 steps with 8000 atoms Performance: 1.673 ns/day, 14.344 hours/ns, 19.365 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 | 50.999 | 50.999 | 50.999 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069822 | 0.069822 | 0.069822 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51342 | 0.51342 | 0.51342 | 0.0 | 0.99 Other | | 0.05641 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868698763658, Press = -0.636736790623133 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36332.126 -36332.126 -36676.81 -36676.81 333.36561 333.36561 161089.86 161089.86 -318.28117 -318.28117 14000 -36336.099 -36336.099 -36674.324 -36674.324 327.11915 327.11915 161093.85 161093.85 -482.43272 -482.43272 Loop time of 52.1147 on 1 procs for 1000 steps with 8000 atoms Performance: 1.658 ns/day, 14.476 hours/ns, 19.188 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.343 | 51.343 | 51.343 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62974 | 0.62974 | 0.62974 | 0.0 | 1.21 Other | | 0.03593 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847849035107, Press = 3.27685640503056 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36336.099 -36336.099 -36674.324 -36674.324 327.11915 327.11915 161093.85 161093.85 -482.43272 -482.43272 15000 -36327.244 -36327.244 -36672.945 -36672.945 334.34913 334.34913 160954.36 160954.36 509.94334 509.94334 Loop time of 52.0315 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.453 hours/ns, 19.219 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 | 51.409 | 51.409 | 51.409 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065926 | 0.065926 | 0.065926 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5207 | 0.5207 | 0.5207 | 0.0 | 1.00 Other | | 0.03633 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880527273129, Press = 2.02980673211269 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36327.244 -36327.244 -36672.945 -36672.945 334.34913 334.34913 160954.36 160954.36 509.94334 509.94334 16000 -36333.408 -36333.408 -36674.901 -36674.901 330.27975 330.27975 161084.49 161084.49 -329.32173 -329.32173 Loop time of 54.3484 on 1 procs for 1000 steps with 8000 atoms Performance: 1.590 ns/day, 15.097 hours/ns, 18.400 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.645 | 53.645 | 53.645 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045853 | 0.045853 | 0.045853 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6008 | 0.6008 | 0.6008 | 0.0 | 1.11 Other | | 0.05617 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928037910327, Press = -1.04811057388795 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36333.408 -36333.408 -36674.901 -36674.901 330.27975 330.27975 161084.49 161084.49 -329.32173 -329.32173 17000 -36326.374 -36326.374 -36670.718 -36670.718 333.03691 333.03691 161238.98 161238.98 -1156.7594 -1156.7594 Loop time of 61.5674 on 1 procs for 1000 steps with 8000 atoms Performance: 1.403 ns/day, 17.102 hours/ns, 16.242 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.692 | 60.692 | 60.692 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084039 | 0.084039 | 0.084039 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.73603 | 0.73603 | 0.73603 | 0.0 | 1.20 Other | | 0.05517 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.0924099777, Press = 3.45483842410177 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36326.374 -36326.374 -36670.718 -36670.718 333.03691 333.03691 161238.98 161238.98 -1156.7594 -1156.7594 18000 -36328.574 -36328.574 -36673.349 -36673.349 333.4537 333.4537 160937.52 160937.52 554.67758 554.67758 Loop time of 58.9765 on 1 procs for 1000 steps with 8000 atoms Performance: 1.465 ns/day, 16.382 hours/ns, 16.956 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.226 | 58.226 | 58.226 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063335 | 0.063335 | 0.063335 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.63279 | 0.63279 | 0.63279 | 0.0 | 1.07 Other | | 0.05413 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.106612709432, Press = 2.14335356816452 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36328.574 -36328.574 -36673.349 -36673.349 333.4537 333.4537 160937.52 160937.52 554.67758 554.67758 19000 -36331.402 -36331.402 -36672.101 -36672.101 329.51168 329.51168 161043.32 161043.32 -136.29511 -136.29511 Loop time of 56.4448 on 1 procs for 1000 steps with 8000 atoms Performance: 1.531 ns/day, 15.679 hours/ns, 17.716 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 | 55.706 | 55.706 | 55.706 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12567 | 0.12567 | 0.12567 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.57721 | 0.57721 | 0.57721 | 0.0 | 1.02 Other | | 0.03561 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.049595168549, Press = 0.219081429705512 Setting up Verg up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36372.873 -36372.873 -36697.475 -36697.475 313.94291 313.94291 161058.81 161058.81 -458.7811 -458.7811 20000 -36374.128 -36374.128 -36696.646 -36696.646 311.92729 311.92729 161041.54 161041.54 -402.88111 -402.88111 Loop time of 57.5376 on 1 procs for 1000 steps with 8000 atoms Performance: 1.502 ns/day, 15.983 hours/ns, 17.380 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.732 | 56.732 | 56.732 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.64759 | 0.64759 | 0.64759 | 0.0 | 1.13 Other | | 0.05478 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.723484186871, Press = 1.6318771972741 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36374.128 -36374.128 -36696.646 -36696.646 311.92729 311.92729 161041.54 161041.54 -402.88111 -402.88111 21000 -36374.651 -36374.651 -36693.981 -36693.981 308.84367 308.84367 160904.38 160904.38 319.3421 319.3421 Loop time of 51.1829 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.217 hours/ns, 19.538 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.543 | 50.543 | 50.543 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064806 | 0.064806 | 0.064806 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.51919 | 0.51919 | 0.51919 | 0.0 | 1.01 Other | | 0.05557 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.774320732736, Press = 2.24774314252033 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36374.651 -36374.651 -36693.981 -36693.981 308.84367 308.84367 160904.38 160904.38 319.3421 319.3421 22000 -36386.704 -36386.704 -36698.127 -36698.127 301.19702 301.19702 160839.14 160839.14 657.30468 657.30468 Loop time of 55.3396 on 1 procs for 1000 steps with 8000 atoms Performance: 1.561 ns/day, 15.372 hours/ns, 18.070 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPIming breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.4 | 48.4 | 48.4 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056097 | 0.056097 | 0.056097 | 0.0 | 0.11 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.5832 | 0.5832 | 0.5832 | 0.0 | 1.19 Other | | 0.09681 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.072604509944, Press = 0.417585841431259 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36335.871 -36335.871 -36679.111 -36679.111 331.96857 331.96857 161009.54 161009.54 92.365229 92.365229 23000 -36334.57 -36334.57 -36680.775 -36680.775 334.83635 334.83635 161105.62 161105.62 -534.76125 -534.76125 Loop time of 51.9549 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.432 hours/ns, 19.247 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.226 | 51.226 | 51.226 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065702 | 0.065702 | 0.065702 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.60665 | 0.60665 | 0.60665 | 0.0 | 1.17 Other | | 0.05608 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.058897373108, Press = 1.46281729812987 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36334.57 -36334.57 -36680.775 -36680.775 334.83635 334.83635 161105.62 161105.62 -534.76125 -534.76125 24000 -36326.423 -36326.423 -36672.618 -36672.618 334.82667 334.82667 160936.9 160936.9 583.80285 583.80285 Loop time of 53.5543 on 1 procs for 1000 steps with 8000 atoms Performance: 1.613 ns/day, 14.876 hours/ns, 18.673 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 | 52.812 | 52.812 | 52.812 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065361 | 0.065361 | 0.065361 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.62029 | 0.62029 | 0.62029 | 0.0 | 1.16 Other | | 0.05649 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.068910700305, Press = 2.1241257592451 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36326.423 -36326.423 -36672.618 -36672.618 334.82667 334.82667 160936.9 160936.9 583.80285 583.80285 25000 -36328.703 -36328.703 -36676.6 -36676.6 336.47349 336.47349 160948.35 160948.35 536.90744 536.90744 Loop time of 52.739 on 1 procs for 1000 steps with 8000 atoms Performance: 1.638 ns/day, 14.650 hours/ns, 18.961 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.992 | 51.992 | 51.992 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065815 | 0.065815 | 0.065815 | 0.0 | 0.12 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.60515 | 0.60515 | 0.60515 | 0.0 | 1.15 Other | | 0.0763 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073720745075, Press = -0.34887261071429 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36328.703 -36328.703 -36676.6 -36676.6 336.47349 336.47349 160948.35 160948.35 536.90744 536.90744 26000 -36333.177 -36333.177 -36675.788 -36675.788 331.36094 331.36094 161109.13 161109.13 -418.80443 -418.80443 Loop time of 53.1337 on 1 procs for 1000 steps with 8000 atoms Performance: 1.626 ns/day, 14.759 hours/ns, 18.820 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.499 | 52.499 | 52.499 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076314 | 0.076314 | 0.076314 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.45162 | 0.45162 | 0.45162 | 0.0 | 0.85 Other | | 0.1071 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146365443195, Press = 1.06507054863667 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36333.177 -36333.177 -36675.788 -36675.788 331.36094 331.36094 161109.13 161109.13 -418.80443 -418.80443 27000 -36326.082 -36326.082 -36673.852 -36673.852 336.35013 336.35013 161026.54 161026.54 129.93572 129.93572 Loop time of 49.6183 on 1 procs for 1000 steps with 8000 atoms Performance: 1.741 ns/day, 13.783 hours/ns, 20.154 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.925 | 48.925 | 48.925 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10635 | 0.10635 | 0.10635 | 0.0 | 0.21 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.51048 | 0.51048 | 0.51048 | 0.0 | 1.03 Other | | 0.07658 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.191721531584, Press = 1.08749667272544 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36326.082 -36326.082 -36673.852 -36673.852 336.35013 336.35013 161026.54 161026.54 129.93572 129.93572 28000 -36336.12 -36336.12 -36675.895 -36675.895 328.61715 328.61715 161018.86 161018.86 32.884657 32.884657 Loop time of 50.4205 on 1 procs for 1000 steps with 8000 atoms Performance: 1.714 ns/day, 14.006 hours/ns, 19.833 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.695 | 49.695 | 49.695 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045926 | 0.045926 | 0.045926 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.64413 | 0.64413 | 0.64413 | 0.0 | 1.28 Other | | 0.03578 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146496182213, Press = 0.58165837508004 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36336.12 -36336.12 -36675.895 -36675.895 328.61715 328.61715 161018.86 161018.86 32.884657 32.884657 29000 -36333.557 -36333.557 -36677.654 -36677.654 332.79771 332.79771 161084.38 161084.38 -291.09663 -291.09663 Loop time of 53.8587 on 1 procs for 1000 steps with 8000 atoms Performance: 1.604 ns/day, 14.961 hours/ns, 18.567 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 | 53.172 | 53.172 | 53.172 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04628 | 0.04628 | 0.04628 | 0.0 | 0.09 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.54437 | 0.54437 | 0.54437 | 0.0 | 1.01 Other | | 0.09612 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117081497046, Press = 0.885624765989601 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36333.557 -36333.557 -36677.654 -36677.654 332.79771 332.79771 161084.38 161084.38 -291.09663 -291.09663 30000 -36332.509 -36332.509 -36678.594 -36678.594 334.72039 334.72039 161018.91 161018.91 56.596979 56.596979 Loop time of 51.9716 on 1 procs for 1000 steps with 8000 atoms Performance: 1.662 ns/day, 14.437 hours/ns, 19.241 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 | 51.239 | 51.239 | 51.239 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086421 | 0.086421 | 0.086421 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.60906 | 0.60906 | 0.60906 | 0.0 | 1.17 Other | | 0.03663 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.06289117222, Press = 1.25705313868156 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36332.509 -36332.509 -36678.594 -36678.594 334.72039 334.72039 161018.91 161018.91 56.596979 56.596979 31000 -36339.012 -36339.012 -36675.576 -36675.576 325.51212 325.51212 160951.06 160951.06 527.49487 527.49487 Loop time of 50.1006 on 1 procs for 1000 steps with 8000 atoms Performance: 1.725 ns/day, 13.917 hours/ns, 19.960 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.471 | 49.471 | 49.471 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088374 | 0.088374 | 0.088374 | 0.0 | 0.18 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.50443 | 0.50443 | 0.50443 | 0.0 | 1.01 Other | | 0.03688 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 223998 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 27.9997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.049440889225, Press = 0.486997778508339 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_al Volume v_V_metal Press v_P_metal 31000 -36378.911 -36378.911 -36700.864 -36700.864 311.38144 311.38144 161166.59 161166.59 -1144.7922 -1144.7922 32000 -36371.844 -36371.844 -36695.996 -36695.996 313.50731 313.50731 161090.57 161090.57 -681.35577 -681.35577 Loop time of 52.2171 on 1 procs for 1000 steps with 8000 atoms Performance: 1.655 ns/day, 14.505 hours/ns, 19.151 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.534 | 51.534 | 51.534 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067287 | 0.067287 | 0.067287 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58017 | 0.58017 | 0.58017 | 0.0 | 1.11 Other | | 0.03612 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921861891134, Press = 0.492043691607497 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36371.844 -36371.844 -36695.996 -36695.996 313.50731 313.50731 161090.57 161090.57 -681.35577 -681.35577 33000 -36370.788 -36370.788 -36697.625 -36697.625 316.10521 316.10521 161022.14 161022.14 -236.50275 -236.50275 Loop time of 46.3337 on 1 procs for 1000 steps with 8000 atoms Performance: 1.865 ns/day, 12.870 hours/ns, 21.583 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.705 | 45.705 | 45.705 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064826 | 0.064826 | 0.064826 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.50724 | 0.50724 | 0.50724 | 0.0 | 1.09 Other | | 0.05622 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925205676686, Press = 0.667887487940957 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36370.788 -36370.788 -36697.625 -36697.625 316.10521 316.10521 161022.14 161022.14 -236.50275 -236.50275 34000 -36376.639 -36376.639 -36698.229 -36698.229 311.03015 311.03015 160927.04 160927.04 241.35277 241.35277 Loop time of 47.2725 on 1 procs for 1000 steps with 8000 atoms Performance: 1.828 ns/day, 13.131 hours/ns, 21.154 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.645 | 46.645 | 46.645 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0662 | 0.0662 | 0.0662 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52432 | 0.52432 | 0.52432 | 0.0 | 1.11 Other | | 0.03647 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937660009642, Press = 0.58870049765439 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36376.639 -36376.639 -36698.229 -36698.229 311.03015 311.03015 160927.04 160927.04 241.35277 241.35277 35000 -36370.589 -36370.589 -36695.475 -36695.475 314.21792 314.21792 160853.48 160853.48 682.73162 682.73162 Loop time of 56.2922 on 1 procs for 1000 steps with 8000 atoms Performance: 1.535 ns/day, 15.637 hours/ns, 17.764 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.554 | 55.554 | 55.554 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12484 | 0.12484 | 0.12484 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.51839 | 0.51839 | 0.51839 | 0.0 | 0.92 Other | | 0.09522 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943308037323, Press = 0.214261496028099 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36370.589 -36370.589 -36695.475 -36695.475 314.21792 314.21792 160853.48 160853.48 682.73162 682.73162 36000 -36379.959 -36379.959 -36695.746 -36695.746 305.41717 305.41717 160900.7 160900.7 352.86788 352.86788 Loop time of 59.3419 on 1 procs for 1000 steps with 8000 atoms Performance: 1.456 ns/day, 16.484 hours/ns, 16.852 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 | 58.485 | 58.485 | 58.485 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063727 | 0.063727 | 0.063727 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.71799 | 0.71799 | 0.71799 | 0.0 | 1.21 Other | | 0.07555 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951646864148, Press = -0.583860668443416 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36379.959 -36379.959 -36695.746 -36695.746 305.41717 305.41717 160900.7 160900.7 352.86788 352.86788 37000 -36368.824 -36368.824 -36694.228 -36694.228 314.71866 314.71866 161082.1 161082.1 -576.9123 -576.9123 Loop time of 59.2228 on 1 procs for 1000 steps with 8000 atoms Performance: 1.459 ns/day, 16.451 hours/ns, 16.885 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 | 58.606 | 58.606 | 58.606 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064673 | 0.064673 | 0.064673 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.51625 | 0.51625 | 0.51625 | 0.0 | 0.87 Other | | 0.036 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94130237889, Press = -0.749962769722492 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36368.824 -36368.824 -36694.228 -36694.228 314.71866 314.71866 161082.1 161082.1 -576.9123 -576.9123 38000 -36376.253 -36376.253 -36698.548 -36698.548 311.71142 311.71142 161036.9 161036.9 -462.65347 -462.65347 Loop time of 59.634 on 1 procs for 1000 steps with 8000 atoms Performance: 1.449 ns/day, 16.565 hours/ns, 16.769 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 | 58.774 | 58.774 | 58.774 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14495 | 0.14495 | 0.14495 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.59926 | 0.59926 | 0.59926 | 0.0 | 1.00 Other | | 0.1155 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.977629496996, Press = 0.217104455453154 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36376.253 -36376.253 -36698.548 -36698.548 311.71142 311.71142 161036.9 161036.9 -462.65347 -462.65347 39000 -36366.755 -36366.755 -36691.992 -36691.992 314.5575 314.5575 161000.42 161000.42 -90.93027 -90.93027 Loop time of 57.9247 on 1 procs for 1000 steps with 8000 atoms Performance: 1.492 ns/day, 16.090 hours/ns, 17.264 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.025 | 57.025 | 57.025 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074774 | 0.074774 | 0.074774 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.72843 | 0.72843 | 0.72843 | 0.0 | 1.26 Other | | 0.09607 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.010331676376, Press = 0.436865701562445 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36366.755 -36366.755 -36691.992 -36691.992 314.5575 314.5575 161000.42 161000.42 -90.93027 -90.93027 40000 -36369.295 -36369.295 -36694.56 -36694.56 314.5837 314.5837 160963 160963 57.509774 57.509774 Loop time of 58.9185 on 1 procs for 1000 steps with 8000 atoms Performance: 1.466 ns/day, 16.366 hours/ns, 16.973 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.135 | 58.135 | 58.135 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068929 | 0.068929 | 0.068929 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.65888 | 0.65888 | 0.65888 | 0.0 | 1.12 Other | | 0.05603 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.009634685281, Press = 0.364652992842445 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36369.295 -36369.295 -36694.56 -36694.56 314.5837 314.5837 160963 160963 57.509774 57.509774 41000 -36378.002 -36378.002 -36700.958 -36700.958 312.35036 312.35036 160878.88 160878.88 467.69403 467.69403 Loop time of 58.2319 on 1 procs for 1000 steps with 8000 atoms Performance: 1.484 ns/day, 16.176 hours/ns, 17.173 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.432 | 57.432 | 57.432 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084702 | 0.084702 | 0.084702 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.65896 | 0.65896 | 0.65896 | 0.0 | 1.13 Other | | 0.05579 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033022689652, Press = 0.272199946810836 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36378.002 -36378.002 -36700.958 -36700.958 312.35036 312.35036 160878.88 160878.88 467.69403 467.69403 42000 -36370.739 -36370.739 -36695.236 -36695.236 313.84207 313.84207 160873.71 160873.71 547.53239 547.53239 Loop time of 56.4491 on 1 procs for 1000 steps with 8000 atoms Performance: 1.531 ns/day, 15.680 hours/ns, 17.715 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.712 | 55.712 | 55.712 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084931 | 0.084931 | 0.084931 | 0.0 | 0.15 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.57639 | 0.57639 | 0.57639 | 0.0 | 1.02 Other | | 0.07626 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 160970.880374903 LAMMPS calculation completed