LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52733 3.52733 3.52733 Created orthogonal box = (0 0 0) to (35.2733 35.2733 35.2733) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00111914 secs Initial system volume: 43887.2182781029 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16645.013 -16645.013 -16775.869 -16775.869 253.15 253.15 43887.218 43887.218 3184.7361 3184.7361 1000 -16506.335 -16506.335 -16643.836 -16643.836 266.00401 266.00401 44232.234 44232.234 -1634.4098 -1634.4098 Loop time of 62.5886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.386 hours/ns, 15.977 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.048 | 62.048 | 62.048 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17286 | 0.17286 | 0.17286 | 0.0 | 0.28 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.30243 | 0.30243 | 0.30243 | 0.0 | 0.48 Other | | 0.06559 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16506.335 -16506.335 -16643.836 -16643.836 266.00401 266.00401 44232.234 44232.234 -1634.4098 -1634.4098 2000 -16514.564 -16514.564 -16647.698 -16647.698 257.55799 257.55799 44182.761 44182.761 48.951861 48.951861 Loop time of 52.8841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.690 hours/ns, 18.909 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.414 | 52.414 | 52.414 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13424 | 0.13424 | 0.13424 | 0.0 | 0.25 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30511 | 0.30511 | 0.30511 | 0.0 | 0.58 Other | | 0.0304 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519628 Ave neighs/atom = 379.907 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16514.564 -16514.564 -16647.698 -16647.698 257.55799 257.55799 44182.761 44182.761 48.951861 48.951861 3000 -16512.016 -16512.016 -16646.284 -16646.284 259.74946 259.74946 44174.643 44174.643 513.13742 513.13742 Loop time of 61.8355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.177 hours/ns, 16.172 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.329 | 61.329 | 61.329 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34749 | 0.34749 | 0.34749 | 0.0 | 0.56 Other | | 0.03042 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519864 Ave neighs/atom = 379.966 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16512.016 -16512.016 -16646.284 -16646.284 259.74946 259.74946 44174.643 44174.643 513.13742 513.13742 4000 -16512.608 -16512.608 -16646.071 -16646.071 258.19227 258.19227 44205.84 44205.84 -779.48031 -779.48031 Loop time of 60.1459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.707 hours/ns, 16.626 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.639 | 59.639 | 59.639 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13203 | 0.13203 | 0.13203 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.33178 | 0.33178 | 0.33178 | 0.0 | 0.55 Other | | 0.04324 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52002e+06 ave 1.52002e+06 max 1.52002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520020 Ave neighs/atom = 380.005 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16512.608 -16512.608 -16646.071 -16646.071 258.19227 258.19227 44205.84 44205.84 -779.48031 -779.48031 5000 -16512.738 -16512.738 -16643.741 -16643.741 253.43405 253.43405 44165.767 44165.767 954.73561 954.73561 Loop time of 53.2395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.789 hours/ns, 18.783 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.774 | 52.774 | 52.774 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2845 | 0.2845 | 0.2845 | 0.0 | 0.53 Other | | 0.03936 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519850 Ave neighs/atom = 379.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.231138716383, Press = -47.5770993340459 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16512.738 -16512.738 -16643.741 -16643.741 253.43405 253.43405 44165.767 44165.767 954.73561 954.73561 6000 -16512.035 -16512.035 -16644.965 -16644.965 257.16398 257.16398 44221.72 44221.72 -1382.0998 -1382.0998 Loop time of 58.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.197 hours/ns, 17.150 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.829 | 57.829 | 57.829 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30748 | 0.30748 | 0.30748 | 0.0 | 0.53 Other | | 0.04582 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52007e+06 ave 1.52007e+06 max 1.52007e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520070 Ave neighs/atom = 380.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.745593871369, Press = -45.0840120570544 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16512.035 -16512.035 -16644.965 -16644.965 257.16398 257.16398 44221.72 44221.72 -1382.0998 -1382.0998 7000 -16514.003 -16514.003 -16643.494 -16643.494 250.50865 250.50865 44179.382 44179.382 416.24436 416.24436 Loop time of 56.4232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.673 hours/ns, 17.723 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.876 | 55.876 | 55.876 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1856 | 0.1856 | 0.1856 | 0.0 | 0.33 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30954 | 0.30954 | 0.30954 | 0.0 | 0.55 Other | | 0.05207 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Ngst: 10895 ave 10895 max 10895 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: 1.51909e+06 ave 1.51909e+06 max 1.51909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519090 Ave neighs/atom = 379.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.23043849763, Press = 17.7702286151049 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16430.112 -16430.112 -16604.145 -16604.145 336.67813 336.67813 44325.454 44325.454 -1766.31 -1766.31 8000 -16425.239 -16425.239 -16600.458 -16600.458 338.97289 338.97289 44245.088 44245.088 1867.4516 1867.4516 Loop time of 66.7391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.539 hours/ns, 14.984 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.185 | 66.185 | 66.185 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1455 | 0.1455 | 0.1455 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.37397 | 0.37397 | 0.37397 | 0.0 | 0.56 Other | | 0.0342 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51925e+06 ave 1.51925e+06 max 1.51925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519252 Ave neighs/atom = 379.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.28000558288, Press = 14.0946293049457 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16425.239 -16425.239 -16600.458 -16600.458 338.97289 338.97289 44245.088 44245.088 1867.4516 1867.4516 9000 -16429.345 -16429.345 -16601.085 -16601.085 332.24268 332.24268 44266.683 44266.683 863.91254 863.91254 Loop time of 55.4962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.416 hours/ns, 18.019 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.038 | 55.038 | 55.038 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11356 | 0.11356 | 0.11356 | 0.0 | 0.20 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30114 | 0.30114 | 0.30114 | 0.0 | 0.54 Other | | 0.04298 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52019e+06 ave 1.52019e+06 max 1.52019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520188 Ave neighs/atom = 380.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119346910492, Press = -9.00725750680187 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16429.345 -16429.345 -16601.085 -16601.085 332.24268 332.24268 44266.683 44266.683 863.91254 863.91254 10000 -16428.228 -16428.228 -16600.251 -16600.251 332.79114 332.79114 44301.507 44301.507 -515.71451 -515.71451 Loop time of 55.7197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.478 hours/ns, 17.947 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.257 | 55.257 | 55.257 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14383 | 0.14383 | 0.14383 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28862 | 0.28862 | 0.28862 | 0.0 | 0.52 Other | | 0.03063 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519716 Ave neighs/atom = 379.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.955243606653, Press = -5.34605545419417 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16428.228 -16428.228 -16600.251 -16600.251 332.79114 332.79114 44301.507 44301.507 -515.71451 -515.71451 11000 -16430.659 -16430.659 -16602.988 -16602.988 333.38073 333.38073 44295.686 44295.686 -471.78529 -471.78529 Loop time of 70.4984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.583 hours/ns, 14.185 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.839 | 69.839 | 69.839 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.477 | 0.477 | 0.477 | 0.0 | 0.68 Other | | 0.03044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519476 Ave neighs/atom = 379.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031826928407, Press = -0.488982120644879 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16430.659 -16430.659 -16602.988 -16602.988 333.38073 333.38073 44295.686 44295.686 -471.78529 -471.78529 12000 -16426.205 -16426.205 -16597.567 -16597.567 331.51204 331.51204 44285.754 44285.754 296.89164 296.89164 Loop time of 54.3382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.094 hours/ns, 18.403 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.808 | 53.808 | 53.808 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19167 | 0.19167 | 0.19167 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29585 | 0.29585 | 0.29585 | 0.0 | 0.54 Other | | 0.04306 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519634 Ave neighs/atom = 379.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321724871413, Press = -0.426486380223151 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16426.205 -16426.205 -16597.567 -16597.567 331.51204 331.51204 44285.754 44285.754 296.89164 296.89164 13000 -16429.316 -16429.316 -16601.05 -16601.05 332.23118 332.23118 44260.455 44260.455 1081.356 1081.356 Loop time of 61.5253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.090 hours/ns, 16.253 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.02 | 61.02 | 61.02 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.34606 | 0.34606 | 0.34606 | 0.0 | 0.56 Other | | 0.0304 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519822 Ave neighs/atom = 379.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410299234329, Press = -3.10477100481162 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16429.316 -16429.316 -16601.05 -16601.05 332.23118 332.23118 44260.455 44260.455 1081.356 1081.356 14000 -16429.068 -16429.068 -16601.75 -16601.75 334.06514 334.06514 44321.874 44321.874 -1448.9036 -1448.9036 Loop time of 52.7276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.647 hours/ns, 18.965 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.25 | 52.25 | 52.25 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096578 | 0.096578 | 0.096578 | 0.0 | 0.18 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3376 | 0.3376 | 0.3376 | 0.0 | 0.64 Other | | 0.04329 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519886 Ave neighs/atom = 379.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.473306274061, Press = -8.67341785586508 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16429.068 -16429.068 -16601.75 -16601.75 334.06514 334.06514 44321.874 44321.874 -1448.9036 -1448.9036 15000 -16427.001 -16427.001 -16601.212 -16601.212 337.02342 337.02342 44360.542 44360.542 -2942.0472 -2942.0472 Loop time of 59.8609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.628 hours/ns, 16.705 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.337 | 59.337 | 59.337 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15337 | 0.15337 | 0.15337 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32222 | 0.32222 | 0.32222 | 0.0 | 0.54 Other | | 0.04815 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519122 Ave neighs/atom = 379.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.385027182104, Press = 2.36686640170691 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16427.001 -16427.001 -16601.212 -16601.212 337.02342 337.02342 44360.542 44360.542 -2942.0472 -2942.0472 16000 -16430.722 -16430.722 -16601.529 -16601.529 330.43697 330.43697 44271.178 44271.178 594.03754 594.03754 Loop time of 48.8702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.575 hours/ns, 20.462 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.437 | 48.437 | 48.437 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13212 | 0.13212 | 0.13212 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25763 | 0.25763 | 0.25763 | 0.0 | 0.53 Other | | 0.04349 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51899e+06 ave 1.51899e+06 max 1.51899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518992 Ave neighs/atom = 379.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403438578554, Press = 3.04638478510436 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16430.722 -16430.722 -16601.529 -16601.529 330.43697 330.43697 44271.178 44271.178 594.03754 594.03754 17000 -16424.568 -16424.568 -16596.049 -16596.049 331.74118 331.74118 44266.655 44266.655 1188.4955 1188.4955 Loop time of 54.7414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.206 hours/ns, 18.268 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 | 54.282 | 54.282 | 54.282 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 0.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32512 | 0.32512 | 0.32512 | 0.0 | 0.59 Other | | 0.03038 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519754 Ave neighs/atom = 379.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.512781425589, Press = -1.25173000131834 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16424.568 -16424.568 -16596.049 -16596.049 331.74118 331.74118 44266.655 44266.655 1188.4955 1188.4955 18000 -16429.306 -16429.306 -16601.543 -16601.543 333.20288 333.20288 44287.02 44287.02 10.616064 10.616064 Loop time of 56.017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.560 hours/ns, 17.852 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.501 | 55.501 | 55.501 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10973 | 0.10973 | 0.10973 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36796 | 0.36796 | 0.36796 | 0.0 | 0.66 Other | | 0.03786 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52003e+06 ave 1.52003e+06 max 1.52003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520028 Ave neighs/atom = 380.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493650980673, Press = -2.39333901702298 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16429.306 -16429.306 -16601.543 -16601.543 333.20288 333.20288 44287.02 44287.02 10.616064 10.616064 19000 -16432.159 -16432.159 -16601.211 -16601.211 327.04182 327.04182 44319.172 44319.172 -1357.0754 -1357.0754 Loop time of 55.7638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.490 hours/ns, 17.933 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.306 | 55.306 | 55.306 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13548 | 0.13548 | 0.13548 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29167 | 0.29167 | 0.29167 | 0.0 | 0.52 Other | | 0.03051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51958e+06 ave 1.51958e+06 max 1.51958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519584 Ave neighs/atom = 379.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408782294319, Press = -0.506397684622813 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16432.159 -16432.159 -16601.211 -16601.211 327.04182 327.04182 44319.172 44319.172 -1357.0754 -1357.0754 20000 -16428.213 -16428.213 -16601.241 -16601.241 334.73296 334.73296 44270.359 44270.359 705.64799 705.64799 Loop time of 63.8658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.740 hours/ns, 15.658 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 | 63.259 | 63.259 | 63.259 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13975 | 0.13975 | 0.13975 | 0.0 | 0.22 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.40417 | 0.40417 | 0.40417 | 0.0 | 0.63 Other | | 0.06268 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51909e+06 ave 1.51909e+06 max 1.51909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519092 Ave neighs/atom = 379.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.243264249953, Press = 4.85861333466276 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16428.213 -16428.213 -16601.241 -16601.241 334.73296 334.73296 44270.359 44270.359 705.64799 705.64799 21000 -16432.584 -16432.584 -16605.38 -16605.38 334.28581 334.28581 44228.127 44228.127 2146.7089 2146.7089 Loop time of 61.4458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.068 hours/ns, 16.275 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.906 | 60.906 | 60.906 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35028 | 0.35028 | 0.35028 | 0.0 | 0.57 Other | | 0.04332 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519608 Ave neighs/atom = 379.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.193336032464, Press = -1.27030079683377 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16432.584 -16432.584 -16605.38 -16605.38 334.28581 334.28581 44228.127 44228.127 2146.7089 2146.7089 22000 -16425.843 -16425.843 -16598.888 -16598.888 334.76698 334.76698 44294.761 44294.761 -155.99877 -155.99877 Loop time of 53.2752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.799 hours/ns, 18.770 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.818 | 52.818 | 52.818 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096102 | 0.096102 | 0.096102 | 0.0 | 0.18 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.33047 | 0.33047 | 0.33047 | 0.0 | 0.62 Other | | 0.03036 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52029e+06 ave 1.52029e+06 max 1.52029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520286 Ave neighs/atom = 380.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.159056253419, Press = -2.94831676522386 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16425.843 -16425.843 -16598.888 -16598.888 334.76698 334.76698 44294.761 44294.761 -155.99877 -155.99877 23000 -16429.617 -16429.617 -16601.602 -16601.602 332.7171 332.7171 44311.494 44311.494 -1041.6872 -1041.6872 Loop time of 55.9571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.544 hours/ns, 17.871 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 | 55.415 | 55.415 | 55.415 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14479 | 0.14479 | 0.14479 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35299 | 0.35299 | 0.35299 | 0.0 | 0.63 Other | | 0.04469 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51947e+06 ave 1.51947e+06 max 1.51947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519474 Ave neighs/atom = 379.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165438580313, Press = -0.514764739507322 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16429.617 -16429.617 -16601.602 -16601.602 332.7171 332.7171 44311.494 44311.494 -1041.6872 -1041.6872 24000 -16425.725 -16425.725 -16598.241 -16598.241 333.74503 333.74503 44288.424 44288.424 180.30153 180.30153 Loop time of 49.6247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.785 hours/ns, 20.151 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.192 | 49.192 | 49.192 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10894 | 0.10894 | 0.10894 | 0.0 | 0.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29345 | 0.29345 | 0.29345 | 0.0 | 0.59 Other | | 0.03022 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519416 Ave neighs/atom = 379.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.184125679669, Press = 0.590676054643599 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16425.725 -16425.725 -16598.241 -16598.241 333.74503 333.74503 44288.424 44288.424 180.30153 180.30153 25000 -16426.19 -16426.19 -16601.618 -16601.618 339.37718 339.37718 44280.182 44280.182 296.98281 296.98281 Loop time of 51.8784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.411 hours/ns, 19.276 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.396 | 51.396 | 51.396 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32621 | 0.32621 | 0.32621 | 0.0 | 0.63 Other | | 0.04337 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519818 Ave neighs/atom = 379.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344132060173, Press = -1.00417906325363 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16426.19 -16426.19 -16601.618 -16601.618 339.37718 339.37718 44280.182 44280.182 296.98281 296.98281 26000 -16426.588 -16426.588 -16602.454 -16602.454 340.22366 340.22366 44304.386 44304.386 -689.83118 -689.83118 Loop time of 47.8987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.804 ns/day, 13.305 hours/ns, 20.877 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.445 | 47.445 | 47.445 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29077 | 0.29077 | 0.29077 | 0.0 | 0.61 Other | | 0.03031 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519738 Ave neighs/atom = 379.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336462591165, Press = -1.15850790055599 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16426.588 -16426.588 -16602.454 -16602.454 340.22366 340.22366 44304.386 44304.386 -689.83118 -689.83118 27000 -16431.342 -16431.342 -16603.924 -16603.924 333.87248 333.87248 44306.624 44306.624 -943.07356 -943.07356 Loop time of 49.3242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.701 hours/ns, 20.274 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.844 | 48.844 | 48.844 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.23 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.33832 | 0.33832 | 0.33832 | 0.0 | 0.69 Other | | 0.03042 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5194e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519398 Ave neighs/atom = 379.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361213488013, Press = 0.0246757681168816 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16431.342 -16431.342 -16603.924 -16603.924 333.87248 333.87248 44306.624 44306.624 -943.07356 -943.07356 28000 -16426.761 -16426.761 -16600.835 -16600.835 336.75875 336.75875 44261.496 44261.496 1139.0312 1139.0312 Loop time of 49.2823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.690 hours/ns, 20.291 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.799 | 48.799 | 48.799 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095189 | 0.095189 | 0.095189 | 0.0 | 0.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.3404 | 0.3404 | 0.3404 | 0.0 | 0.69 Other | | 0.04815 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519236 Ave neighs/atom = 379.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.288899218462, Press = 1.57197869836699 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16426.761 -16426.761 -16600.835 -16600.835 336.75875 336.75875 44261.496 44261.496 1139.0312 1139.0312 29000 -16429.688 -16429.688 -16598.273 -16598.273 326.13929 326.13929 44236.669 44236.669 2194.3977 2194.3977 Loop time of 51.7911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.386 hours/ns, 19.308 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.292 | 51.292 | 51.292 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11735 | 0.11735 | 0.11735 | 0.0 | 0.23 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.35212 | 0.35212 | 0.35212 | 0.0 | 0.68 Other | | 0.02991 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519880 Ave neighs/atom = 379.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.239619587439, Press = -1.98517923878576 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16429.688 -16429.688 -16598.273 -16598.273 326.13929 326.13929 44236.669 44236.669 2194.3977 2194.3977 30000 -16421.871 -16421.871 -16596.202 -16596.202 337.25388 337.25388 44330.331 44330.331 -1351.7093 -1351.7093 Loop time of 46.5357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.927 hours/ns, 21.489 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.117 | 46.117 | 46.117 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094976 | 0.094976 | 0.094976 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2817 | 0.2817 | 0.2817 | 0.0 | 0.61 Other | | 0.04181 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52031e+06 ave 1.52031e+06 max 1.52031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520312 Ave neighs/atom = 380.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.261333214666, Press = -2.69643071611553 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16421.871 -16421.871 -16596.202 -16596.202 337.25388 337.25388 44330.331 44330.331 -1351.7093 -1351.7093 31000 -16429.933 -16429.933 -16602.727 -16602.727 334.28121 334.28121 44308.789 44308.789 -966.06426 -966.06426 Loop time of 48.8252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.563 hours/ns, 20.481 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.406 | 48.406 | 48.406 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13252 | 0.13252 | 0.13252 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24391 | 0.24391 | 0.24391 | 0.0 | 0.50 Other | | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519406 Ave neighs/atom = 379.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215218644338, Press = -3.78812595455494 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16470.468 -16470.468 -16623.291 -16623.291 295.64554 295.64554 44308.876 44308.876 -2932.9423 -2932.9423 32000 -16471.077 -16471.077 -16621.742 -16621.742 291.47051 291.47051 44250.74 44250.74 -493.15522 -493.15522 Loop time of 48.6088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.502 hours/ns, 20.572 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.188 | 48.188 | 48.188 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10628 | 0.10628 | 0.10628 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2843 | 0.2843 | 0.2843 | 0.0 | 0.58 Other | | 0.03037 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519124 Ave neighs/atom = 379.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.174108363218, Press = -4.70131193915851 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16471.077 -16471.077 -16621.742 -16621.742 291.47051 291.47051 44250.74 44250.74 -493.15522 -493.15522 33000 -16470.721 -16470.721 -16622.949 -16622.949 294.49568 294.49568 44220.468 44220.468 703.90996 703.90996 Loop time of 40.1132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.154 ns/day, 11.143 hours/ns, 24.929 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.751 | 39.751 | 39.751 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095208 | 0.095208 | 0.095208 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23704 | 0.23704 | 0.23704 | 0.0 | 0.59 Other | | 0.03011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51968e+06 ave 1.51968e+06 max 1.51968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519676 Ave neighs/atom = 379.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12012563628, Press = -2.55708582936043 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16470.721 -16470.721 -16622.949 -16622.949 294.49568 294.49568 44220.468 44220.468 703.90996 703.90996 34000 -16468.384 -16468.384 -16618.823 -16618.823 291.03404 291.03404 44214.431 44214.431 1222.7268 1222.7268 Loop time of 40.0969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.155 ns/day, 11.138 hours/ns, 24.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.734 | 39.734 | 39.734 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095419 | 0.095419 | 0.095419 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23752 | 0.23752 | 0.23752 | 0.0 | 0.59 Other | | 0.02991 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519974 Ave neighs/atom = 379.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.150433265307, Press = -1.6781800913496 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16468.384 -16468.384 -16618.823 -16618.823 291.03404 291.03404 44214.431 44214.431 1222.7268 1222.7268 35000 -16474.556 -16474.556 -16625.863 -16625.863 292.71374 292.71374 44213.749 44213.749 742.13543 742.13543 Loop time of 39.7498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.174 ns/day, 11.042 hours/ns, 25.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.385 | 39.385 | 39.385 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094784 | 0.094784 | 0.094784 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23986 | 0.23986 | 0.23986 | 0.0 | 0.60 Other | | 0.03004 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52001e+06 ave 1.52001e+06 max 1.52001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520014 Ave neighs/atom = 380.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.112098076612, Press = -0.710341980549466 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16474.556 -16474.556 -16625.863 -16625.863 292.71374 292.71374 44213.749 44213.749 742.13543 742.13543 36000 -16473.414 -16473.414 -16622.419 -16622.419 288.26181 288.26181 44256.125 44256.125 -789.45066 -789.45066 Loop time of 40.492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.134 ns/day, 11.248 hours/ns, 24.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.119 | 40.119 | 40.119 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096333 | 0.096333 | 0.096333 | 0.0 | 0.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.24576 | 0.24576 | 0.24576 | 0.0 | 0.61 Other | | 0.03041 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519918 Ave neighs/atom = 379.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109188703197, Press = 0.722824506902494 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16473.414 -16473.414 -16622.419 -16622.419 288.26181 288.26181 44256.125 44256.125 -789.45066 -789.45066 37000 -16469.362 -16469.362 -16622.124 -16622.124 295.5302 295.5302 44313.716 44313.716 -3042.4281 -3042.4281 Loop time of 40.2074 on 1 procs for 1000 steps with 4000 atoms Performance: 2.149 ns/day, 11.169 hours/ns, 24.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.843 | 39.843 | 39.843 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09524 | 0.09524 | 0.09524 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23792 | 0.23792 | 0.23792 | 0.0 | 0.59 Other | | 0.03169 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51959e+06 ave 1.51959e+06 max 1.51959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519594 Ave neighs/atom = 379.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.127402554025, Press = -0.809206409245728 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16469.362 -16469.362 -16622.124 -16622.124 295.5302 295.5302 44313.716 44313.716 -3042.4281 -3042.4281 38000 -16473.931 -16473.931 -16623.726 -16623.726 289.78914 289.78914 44273.39 44273.39 -1599.6824 -1599.6824 Loop time of 40.3492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.141 ns/day, 11.208 hours/ns, 24.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.984 | 39.984 | 39.984 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095838 | 0.095838 | 0.095838 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23897 | 0.23897 | 0.23897 | 0.0 | 0.59 Other | | 0.03041 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.519e+06 ave 1.519e+06 max 1.519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519000 Ave neighs/atom = 379.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114595002488, Press = -2.40292221443894 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16473.931 -16473.931 -16623.726 -16623.726 289.78914 289.78914 44273.39 44273.39 -1599.6824 -1599.6824 39000 -16470.532 -16470.532 -16620.573 -16620.573 290.26478 290.26478 44241.506 44241.506 -43.205036 -43.205036 Loop time of 40.1119 on 1 procs for 1000 steps with 4000 atoms Performance: 2.154 ns/day, 11.142 hours/ns, 24.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.748 | 39.748 | 39.748 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09561 | 0.09561 | 0.09561 | 0.0 | 0.24 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23815 | 0.23815 | 0.23815 | 0.0 | 0.59 Other | | 0.0301 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51954e+06 ave 1.51954e+06 max 1.51954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519536 Ave neighs/atom = 379.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.05973134313, Press = -2.79713447935407 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16470.532 -16470.532 -16620.573 -16620.573 290.26478 290.26478 44241.506 44241.506 -43.205036 -43.205036 40000 -16472.528 -16472.528 -16624.235 -16624.235 293.4862 293.4862 44205.705 44205.705 1235.3587 1235.3587 Loop time of 40.1916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.164 hours/ns, 24.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.826 | 39.826 | 39.826 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095988 | 0.095988 | 0.095988 | 0.0 | 0.24 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23904 | 0.23904 | 0.23904 | 0.0 | 0.59 Other | | 0.03022 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519916 Ave neighs/atom = 379.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.053149145143, Press = -2.28232261406639 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16472.528 -16472.528 -16624.235 -16624.235 293.4862 293.4862 44205.705 44205.705 1235.3587 1235.3587 41000 -16469.48 -16469.48 -16622.714 -16622.714 296.44186 296.44186 44205.087 44205.087 1389.852 1389.852 Loop time of 39.8013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.056 hours/ns, 25.125 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.44 | 39.44 | 39.44 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094661 | 0.094661 | 0.094661 | 0.0 | 0.24 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.23657 | 0.23657 | 0.23657 | 0.0 | 0.59 Other | | 0.02986 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52018e+06 ave 1.52018e+06 max 1.52018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520182 Ave neighs/atom = 380.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000983932425, Press = -1.2222730835608 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16469.48 -16469.48 -16622.714 -16622.714 296.44186 296.44186 44205.087 44205.087 1389.852 1389.852 42000 -16473.995 -16473.995 -16624.657 -16624.657 291.46564 291.46564 44212.622 44212.622 856.84346 856.84346 Loop time of 40.2608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.146 ns/day, 11.184 hours/ns, 24.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.891 | 39.891 | 39.891 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095338 | 0.095338 | 0.095338 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24408 | 0.24408 | 0.24408 | 0.0 | 0.61 Other | | 0.03061 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52016e+06 ave 1.52016e+06 max 1.52016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520160 Ave neighs/atom = 380.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.97805993508, Press = -0.66891312861785 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16473.995 -16473.995 -16624.657 -16624.657 291.46564 291.46564 44212.622 44212.622 856.84346 856.84346 43000 -16471.845 -16471.845 -16622.098 -16622.098 290.67543 290.67543 44238.836 44238.836 -67.469923 -67.469923 Loop time of 39.7806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.050 hours/ns, 25.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.419 | 39.419 | 39.419 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094582 | 0.094582 | 0.094582 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23705 | 0.23705 | 0.23705 | 0.0 | 0.60 Other | | 0.03024 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519816 Ave neighs/atom = 379.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983461546128, Press = -0.745650702534124 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16471.845 -16471.845 -16622.098 -16622.098 290.67543 290.67543 44238.836 44238.836 -67.469923 -67.469923 44000 -16472.195 -16472.195 -16619.377 -16619.377 284.73387 284.73387 44262.542 44262.542 -872.71531 -872.71531 Loop time of 39.9107 on 1 procs for 1000 steps with 4000 atoms Performance: 2.165 ns/day, 11.086 hours/ns, 25.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.546 | 39.546 | 39.546 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095572 | 0.095572 | 0.095572 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23882 | 0.23882 | 0.23882 | 0.0 | 0.60 Other | | 0.03014 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519770 Ave neighs/atom = 379.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929046229384, Press = -0.91657974700451 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16472.195 -16472.195 -16619.377 -16619.377 284.73387 284.73387 44262.542 44262.542 -872.71531 -872.71531 45000 -16472.121 -16472.121 -16621.5 -16621.5 288.98414 288.98414 44291.788 44291.788 -2166.5569 -2166.5569 Loop time of 39.9906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.108 hours/ns, 25.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.625 | 39.625 | 39.625 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097287 | 0.097287 | 0.097287 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2379 | 0.2379 | 0.2379 | 0.0 | 0.59 Other | | 0.02996 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519690 Ave neighs/atom = 379.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927050373583, Press = -2.07162189382922 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16472.121 -16472.121 -16621.5 -16621.5 288.98414 288.98414 44291.788 44291.788 -2166.5569 -2166.5569 46000 -16466.895 -16466.895 -16621.359 -16621.359 298.82081 298.82081 44269.682 44269.682 -1130.5529 -1130.5529 Loop time of 40.2332 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.176 hours/ns, 24.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.87 | 39.87 | 39.87 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095006 | 0.095006 | 0.095006 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23813 | 0.23813 | 0.23813 | 0.0 | 0.59 Other | | 0.03002 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51921e+06 ave 1.51921e+06 max 1.51921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519210 Ave neighs/atom = 379.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90723621445, Press = -3.12224660692624 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16466.895 -16466.895 -16621.359 -16621.359 298.82081 298.82081 44269.682 44269.682 -1130.5529 -1130.5529 47000 -16473.768 -16473.768 -16623.178 -16623.178 289.04412 289.04412 44215.849 44215.849 817.26504 817.26504 Loop time of 39.5555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.184 ns/day, 10.988 hours/ns, 25.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.194 | 39.194 | 39.194 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094597 | 0.094597 | 0.094597 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2364 | 0.2364 | 0.2364 | 0.0 | 0.60 Other | | 0.02995 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519530 Ave neighs/atom = 379.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905478323197, Press = -2.07410386522991 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16473.768 -16473.768 -16623.178 -16623.178 289.04412 289.04412 44215.849 44215.849 817.26504 817.26504 48000 -16468.711 -16468.711 -16621.656 -16621.656 295.88238 295.88238 44217.109 44217.109 949.3935 949.3935 Loop time of 39.99 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.108 hours/ns, 25.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.623 | 39.623 | 39.623 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095446 | 0.095446 | 0.095446 | 0.0 | 0.24 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.23811 | 0.23811 | 0.23811 | 0.0 | 0.60 Other | | 0.03307 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519836 Ave neighs/atom = 379.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900129706572, Press = -1.14666812596997 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16468.711 -16468.711 -16621.656 -16621.656 295.88238 295.88238 44217.109 44217.109 949.3935 949.3935 49000 -16473.16 -16473.16 -16625.882 -16625.882 295.45115 295.45115 44215.52 44215.52 729.90562 729.90562 Loop time of 40.1927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.165 hours/ns, 24.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.829 | 39.829 | 39.829 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095953 | 0.095953 | 0.095953 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23802 | 0.23802 | 0.23802 | 0.0 | 0.59 Other | | 0.03009 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860553784317, Press = -0.537050960678916 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16473.16 -16473.16 -16625.882 -16625.882 295.45115 295.45115 44215.52 44215.52 729.90562 729.90562 50000 -16467.681 -16467.681 -16619.226 -16619.226 293.17331 293.17331 44247.721 44247.721 -155.89469 -155.89469 Loop time of 39.4795 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.967 hours/ns, 25.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.12 | 39.12 | 39.12 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09439 | 0.09439 | 0.09439 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23563 | 0.23563 | 0.23563 | 0.0 | 0.60 Other | | 0.02958 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51999e+06 ave 1.51999e+06 max 1.51999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519992 Ave neighs/atom = 379.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868289529434, Press = -0.117668290189466 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16467.681 -16467.681 -16619.226 -16619.226 293.17331 293.17331 44247.721 44247.721 -155.89469 -155.89469 51000 -16473.157 -16473.157 -16623.012 -16623.012 289.90632 289.90632 44292.058 44292.058 -2321.579 -2321.579 Loop time of 39.9745 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.104 hours/ns, 25.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.61 | 39.61 | 39.61 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095416 | 0.095416 | 0.095416 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23875 | 0.23875 | 0.23875 | 0.0 | 0.60 Other | | 0.03021 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519650 Ave neighs/atom = 379.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8864549417, Press = -0.43517810662084 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16473.157 -16473.157 -16623.012 -16623.012 289.90632 289.90632 44292.058 44292.058 -2321.579 -2321.579 52000 -16465.71 -16465.71 -16620.221 -16620.221 298.9133 298.9133 44312.064 44312.064 -2778.1857 -2778.1857 Loop time of 40.1702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.151 ns/day, 11.158 hours/ns, 24.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.805 | 39.805 | 39.805 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095645 | 0.095645 | 0.095645 | 0.0 | 0.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.23909 | 0.23909 | 0.23909 | 0.0 | 0.60 Other | | 0.03036 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51933e+06 ave 1.51933e+06 max 1.51933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519334 Ave neighs/atom = 379.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916075944455, Press = -1.88467419147099 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16465.71 -16465.71 -16620.221 -16620.221 298.9133 298.9133 44312.064 44312.064 -2778.1857 -2778.1857 53000 -16471.747 -16471.747 -16622.641 -16622.641 291.91376 291.91376 44244.97 44244.97 -284.40869 -284.40869 Loop time of 40.3947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.139 ns/day, 11.221 hours/ns, 24.756 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.028 | 40.028 | 40.028 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09707 | 0.09707 | 0.09707 | 0.0 | 0.24 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.23914 | 0.23914 | 0.23914 | 0.0 | 0.59 Other | | 0.03038 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51906e+06 ave 1.51906e+06 max 1.51906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519062 Ave neighs/atom = 379.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946731916711, Press = -1.60492440528952 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16471.747 -16471.747 -16622.641 -16622.641 291.91376 291.91376 44244.97 44244.97 -284.40869 -284.40869 54000 -16461.501 -16461.501 -16618.398 -16618.398 303.52933 303.52933 44239.802 44239.802 378.0251 378.0251 Loop time of 39.7306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.175 ns/day, 11.036 hours/ns, 25.170 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.37 | 39.37 | 39.37 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094352 | 0.094352 | 0.094352 | 0.0 | 0.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23643 | 0.23643 | 0.23643 | 0.0 | 0.60 Other | | 0.02997 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519666 Ave neighs/atom = 379.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.989570128189, Press = -1.43491210196023 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16461.501 -16461.501 -16618.398 -16618.398 303.52933 303.52933 44239.802 44239.802 378.0251 378.0251 55000 -16471.288 -16471.288 -16621.395 -16621.395 290.39308 290.39308 44219.529 44219.529 842.1415 842.1415 Loop time of 39.8831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.166 ns/day, 11.079 hours/ns, 25.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.519 | 39.519 | 39.519 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23872 | 0.23872 | 0.23872 | 0.0 | 0.60 Other | | 0.02994 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519868 Ave neighs/atom = 379.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.011602488929, Press = -0.943161576869068 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16471.288 -16471.288 -16621.395 -16621.395 290.39308 290.39308 44219.529 44219.529 842.1415 842.1415 56000 -16463.038 -16463.038 -16617.905 -16617.905 299.60089 299.60089 44226.467 44226.467 905.29281 905.29281 Loop time of 40.2585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.146 ns/day, 11.183 hours/ns, 24.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.893 | 39.893 | 39.893 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095675 | 0.095675 | 0.095675 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23917 | 0.23917 | 0.23917 | 0.0 | 0.59 Other | | 0.03029 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52004e+06 ave 1.52004e+06 max 1.52004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520036 Ave neighs/atom = 380.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.04720421981, Press = -0.360578849971732 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16463.038 -16463.038 -16617.905 -16617.905 299.60089 299.60089 44226.467 44226.467 905.29281 905.29281 57000 -16472.418 -16472.418 -16622.307 -16622.307 289.97036 289.97036 44259.732 44259.732 -924.9628 -924.9628 Loop time of 40.3401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.206 hours/ns, 24.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.974 | 39.974 | 39.974 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095476 | 0.095476 | 0.095476 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23994 | 0.23994 | 0.23994 | 0.0 | 0.59 Other | | 0.0303 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52009e+06 ave 1.52009e+06 max 1.52009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520090 Ave neighs/atom = 380.022 Neighbor list builds = 0 Dangerous builds = 0 44238.6615641314 LAMMPS calculation completed