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 # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 3.63134 3.63134 3.63134 Created orthogonal box = (0 0 0) to (36.3134 36.3134 36.3134) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.013423 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAXFvRD/ffield.reax.rdx with DATE: 2010-02-19 Initial system volume: 47885.0650708879 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1627 | 1627 | 1627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1620131.2 -70255.536 -1628074.6 -70599.997 333.15 333.15 47885.065 47885.065 7588.9345 7689.4878 1000 -1593779.9 -69112.838 -1610960.3 -69857.851 720.54887 720.54887 47437.243 47437.243 -6080.8255 -6161.3964 Loop time of 3128.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 869.062 hours/ns, 0.320 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2054.2 | 2054.2 | 2054.2 | 0.0 | 65.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52895 | 0.52895 | 0.52895 | 0.0 | 0.02 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 1073.8 | 1073.8 | 1073.8 | 0.0 | 34.32 Other | | 0.09288 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.42028e+06 ave 6.42028e+06 max 6.42028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6420279 Ave neighs/atom = 802.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1593779.9 -69112.838 -1610960.3 -69857.851 720.54887 720.54887 47437.243 47437.243 -6080.8255 -6161.3964 2000 -1597106.7 -69257.101 -1612469.3 -69923.287 644.31084 644.31084 47447.313 47447.313 -30540.645 -30945.309 Loop time of 3145.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 873.789 hours/ns, 0.318 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2056.1 | 2056.1 | 2056.1 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41271 | 0.41271 | 0.41271 | 0.0 | 0.01 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 1089.1 | 1089.1 | 1089.1 | 0.0 | 34.62 Other | | 0.07727 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.50021e+06 ave 6.50021e+06 max 6.50021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6500211 Ave neighs/atom = 812.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1597106.7 -69257.101 -1612469.3 -69923.287 644.31084 644.31084 47447.313 47447.313 -30540.645 -30945.309 3000 -1601493.9 -69447.347 -1614983.3 -70032.304 565.74852 565.74852 47447.438 47447.438 5695.3926 5770.8566 Loop time of 3086.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 857.470 hours/ns, 0.324 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2019.5 | 2019.5 | 2019.5 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39503 | 0.39503 | 0.39503 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 1066.9 | 1066.9 | 1066.9 | 0.0 | 34.56 Other | | 0.0955 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49621e+06 ave 6.49621e+06 max 6.49621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6496214 Ave neighs/atom = 812.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 3000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1601493.9 -69447.347 -1614983.3 -70032.304 565.74852 565.74852 47447.438 47447.438 5695.3926 5770.8566 4000 -1602970.8 -69511.394 -1615737.7 -70065.019 535.4461 535.4461 47422.527 47422.527 12335.312 12498.755 Loop time of 3089.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 858.136 hours/ns, 0.324 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2023.8 | 2023.8 | 2023.8 | 0.0 | 65.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49463 | 0.49463 | 0.49463 | 0.0 | 0.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 1065 | 1065 | 1065 | 0.0 | 34.47 Other | | 0.09045 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4953e+06 ave 6.4953e+06 max 6.4953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6495297 Ave neighs/atom = 811.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 4000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1602970.8 -69511.394 -1615737.7 -70065.019 535.4461 535.4461 47422.527 47422.527 12335.312 12498.755 5000 -1603427.8 -69531.211 -1616082.2 -70079.956 530.72505 530.72505 47429.809 47429.809 8538.9799 8652.1214 Loop time of 3100.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.176 hours/ns, 0.323 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 | 2034.3 | 2034.3 | 2034.3 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39909 | 0.39909 | 0.39909 | 0.0 | 0.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 1065.5 | 1065.5 | 1065.5 | 0.0 | 34.37 Other | | 0.1021 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49711e+06 ave 6.49711e+06 max 6.49711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6497112 Ave neighs/atom = 812.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 527.426128335672, Press = 3531.33113366253 Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1603427.8 -69531.211 -1616082.2 -70079.956 530.72505 530.72505 47429.809 47429.809 8538.9799 8652.1214 6000 -1604646 -69584.034 -1616786.7 -70110.508 509.18529 509.18529 47426.739 47426.739 19512.648 19771.19 Loop time of 3120.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 866.937 hours/ns, 0.320 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2045.6 | 2045.6 | 2045.6 | 0.0 | 65.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46554 | 0.46554 | 0.46554 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 1074.8 | 1074.8 | 1074.8 | 0.0 | 34.44 Other | | 0.1461 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49527e+06 ave 6.49527e+06 max 6.49527e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6495266 Ave neighs/atom = 811.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 517.618329320194, Press = 235.744701129275 Setting up Verlet run ... Unit style : real Current step : 6000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1604646 -69584.034 -1616786.7 -70110.508 509.18529 509.18529 47426.739 47426.739 19512.648 19771.19 7000 -1605063.2 -69602.129 -1616897.3 -70115.304 496.32381 496.32381 47428.895 47428.895 47282.611 47909.105 Loop time of 3127.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 868.775 hours/ns, 0.320 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2050.2 | 2050.2 | 2050.2 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46162 | 0.46162 | 0.46162 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 1076.8 | 1076.8 | 1076.8 | 0.0 | 34.43 Other | | 0.1128 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.495e+06 ave 6.495e+06 max 6.495e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494995 Ave neighs/atom = 811.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 511.498956830447, Press = 88.5533033165398 Setting up Verlet run ... Unit style : real Current step : 7000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1605063.2 -69602.129 -1616897.3 -70115.304 496.32381 496.32381 47428.895 47428.895 47282.611 47909.105 8000 -1605971.5 -69641.516 -1617441 -70138.878 481.03043 481.03043 47431.103 47431.103 3943.6775 3995.9312 Loop time of 3107.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 863.169 hours/ns, 0.322 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 | 2042.7 | 2042.7 | 2042.7 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46356 | 0.46356 | 0.46356 | 0.0 | 0.01 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 1064.1 | 1064.1 | 1064.1 | 0.0 | 34.24 Other | | 0.1299 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49515e+06 ave 6.49515e+06 max 6.49515e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6495146 Ave neighs/atom = 811.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 505.498811921852, Press = -141.946444238566 Setting up Verlet run ... Unit style : real Current step : 8000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1605971.5 -69641.516 -1617441 -70138.878 481.03043 481.03043 47431.103 47431.103 3943.6775 3995.9312 9000 -1605694.1 -69629.484 -1617233.9 -70129.901 483.98397 483.98397 47432.515 47432.515 31.264927 31.679188 Loop time of 29173.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.003 ns/day, 8103.686 hours/ns, 0.034 timesteps/s 9.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25777 | 25777 | 25777 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.0951 | 6.0951 | 6.0951 | 0.0 | 0.02 Output | 0.004297 | 0.004297 | 0.004297 | 0.0 | 0.00 Modify | 3379.6 | 3379.6 | 3379.6 | 0.0 | 11.58 Other | | 10.65 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49474e+06 ave 6.49474e+06 max 6.49474e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494736 Ave neighs/atom = 811.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 501.001014229756, Press = -180.378047219149 Setting up Verlet run ... Unit style : real Current step : 9000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1605694.1 -69629.484 -1617233.9 -70129.901 483.98397 483.98397 47432.515 47432.515 31.264929 31.679189 10000 -1606146.2 -69649.092 -1617384.5 -70136.428 471.33329 471.33329 47432.019 47432.019 28000.107 28371.108 Loop time of 52783.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.002 ns/day, 14662.177 hours/ns, 0.019 timesteps/s 6.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47405 | 47405 | 47405 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 11.683 | 11.683 | 11.683 | 0.0 | 0.02 Output | 0.002547 | 0.002547 | 0.002547 | 0.0 | 0.00 Modify | 5348.7 | 5348.7 | 5348.7 | 0.0 | 10.13 Other | | 18.92 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49491e+06 ave 6.49491e+06 max 6.49491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494912 Ave neighs/atom = 811.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 496.307162544913, Press = -139.593146134283 Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1606146.2 -69649.092 -1617384.5 -70136.428 471.33329 471.33329 47432.019 47432.019 28000.107 28371.108 11000 -1606666.2 -69671.642 -1617916.7 -70159.507 471.84546 471.84546 47421.777 47421.777 13306.694 13483.008 Loop time of 59511.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.001 ns/day, 16530.990 hours/ns, 0.017 timesteps/s 5.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53450 | 53450 | 53450 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 12.952 | 12.952 | 12.952 | 0.0 | 0.02 Output | 0.0017762 | 0.0017762 | 0.0017762 | 0.0 | 0.00 Modify | 6026.5 | 6026.5 | 6026.5 | 0.0 | 10.13 Other | | 22.4 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49322e+06 ave 6.49322e+06 max 6.49322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493217 Ave neighs/atom = 811.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 492.712598484107, Press = -147.023945826826 Setting up Verlet run ... Unit style : real Current step : 11000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1606666.2 -69671.642 -1617916.7 -70159.507 471.84546 471.84546 47421.777 47421.777 13306.694 13483.008 12000 -1606722.6 -69674.085 -1617940.5 -70160.54 470.48066 470.48066 47445.693 47445.693 -46152.928 -46764.454 Loop time of 64147 on 1 procs for 1000 steps with 8000 atoms Performance: 0.001 ns/day, 17818.617 hours/ns, 0.016 timesteps/s 5.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58075 | 58075 | 58075 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 12.958 | 12.958 | 12.958 | 0.0 | 0.02 Output | 0.005986 | 0.005986 | 0.005986 | 0.0 | 0.00 Modify | 6037.2 | 6037.2 | 6037.2 | 0.0 | 9.41 Other | | 22.14 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49489e+06 ave 6.49489e+06 max 6.49489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494889 Ave neighs/atom = 811.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 488.800976326418, Press = -177.103216911218 Setting up Verlet run ... Unit style : real Current step : 12000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1606722.6 -69674.085 -1617940.5 -70160.54 470.48066 470.48066 47445.693 47445.693 -46152.928 -46764.454 13000 -1607096.1 -69690.282 -1618087.2 -70166.899 460.96642 460.96642 47436.123 47436.123 -41240.533 -41786.97 Loop time of 16666.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.005 ns/day, 4629.481 hours/ns, 0.060 timesteps/s 13.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14538 | 14538 | 14538 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4962 | 3.4962 | 3.4962 | 0.0 | 0.02 Output | 0.003299 | 0.003299 | 0.003299 | 0.0 | 0.00 Modify | 2118.8 | 2118.8 | 2118.8 | 0.0 | 12.71 Other | | 5.432 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49211e+06 ave 6.49211e+06 max 6.49211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492111 Ave neighs/atom = 811.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 486.247942260827, Press = -336.686094403268 Setting up Verlet run ... Unit style : real Current step : 13000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1607096.1 -69690.282 -1618087.2 -70166.899 460.96642 460.96642 47436.123 47436.123 -41240.533 -41786.97 14000 -1607108.7 -69690.829 -1618202 -70171.881 465.25554 465.25554 47435.653 47435.653 -9512.4919 -9638.5324 Loop time of 2739.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 761.029 hours/ns, 0.365 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1832.3 | 1832.3 | 1832.3 | 0.0 | 66.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40015 | 0.40015 | 0.40015 | 0.0 | 0.01 Output | 0.007225 | 0.007225 | 0.007225 | 0.0 | 0.00 Modify | 906.85 | 906.85 | 906.85 | 0.0 | 33.10 Other | | 0.1304 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49323e+06 ave 6.49323e+06 max 6.49323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493226 Ave neighs/atom = 811.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 483.512961459156, Press = -285.639921909438 Setting up Verlet run ... Unit style : real Current step : 14000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1607108.7 -69690.829 -1618202 -70171.881 465.25554 465.25554 47435.653 47435.653 -9512.4919 -9638.5324 15000 -1607143.4 -69692.333 -1618302.1 -70176.22 467.99798 467.99798 47431.743 47431.743 7481.9196 7581.0551 Loop time of 2770.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 769.457 hours/ns, 0.361 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1854.7 | 1854.7 | 1854.7 | 0.0 | 66.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44052 | 0.44052 | 0.44052 | 0.0 | 0.02 Output | 0.0069468 | 0.0069468 | 0.0069468 | 0.0 | 0.00 Modify | 914.73 | 914.73 | 914.73 | 0.0 | 33.02 Other | | 0.1312 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49349e+06 ave 6.49349e+06 max 6.49349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493489 Ave neighs/atom = 811.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 481.268657425443, Press = -118.35687538304 Setting up Verlet run ... Unit style : real Current step : 15000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1607143.4 -69692.333 -1618302.1 -70176.22 467.99798 467.99798 47431.743 47431.743 7481.9196 7581.0551 16000 -1607204.4 -69694.978 -1618142.1 -70169.28 458.72748 458.72748 47430.718 47430.718 -940.54084 -953.003 Loop time of 2758.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 766.339 hours/ns, 0.362 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1843.8 | 1843.8 | 1843.8 | 0.0 | 66.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39982 | 0.39982 | 0.39982 | 0.0 | 0.01 Output | 0.006851 | 0.006851 | 0.006851 | 0.0 | 0.00 Modify | 914.45 | 914.45 | 914.45 | 0.0 | 33.15 Other | | 0.1605 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4933e+06 ave 6.4933e+06 max 6.4933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493304 Ave neighs/atom = 811.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 479.478228385444, Press = -102.310778348029 Setting up Verlet run ... Unit style : real Current step : 16000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1607204.4 -69694.978 -1618142.1 -70169.28 458.72748 458.72748 47430.718 47430.718 -940.54084 -953.003 17000 -1607284.9 -69698.468 -1618088.8 -70166.971 453.11864 453.11864 47435.369 47435.369 -10550.782 -10690.58 Loop time of 2760.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 766.693 hours/ns, 0.362 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1840.6 | 1840.6 | 1840.6 | 0.0 | 66.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43867 | 0.43867 | 0.43867 | 0.0 | 0.02 Output | 0.0070939 | 0.0070939 | 0.0070939 | 0.0 | 0.00 Modify | 918.91 | 918.91 | 918.91 | 0.0 | 33.29 Other | | 0.1028 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49414e+06 ave 6.49414e+06 max 6.49414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494138 Ave neighs/atom = 811.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 478.002479753042, Press = -11.3269684183163 Setting up Verlet run ... Unit style : real Current step : 17000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1607284.9 -69698.468 -1618088.8 -70166.971 453.11864 453.11864 47435.369 47435.369 -10550.782 -10690.58 18000 -1607825.2 -69721.901 -1618434.9 -70181.978 444.96944 444.96944 47423.146 47423.146 -1275.7244 -1292.6277 Loop time of 5351.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.016 ns/day, 1486.447 hours/ns, 0.187 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4201.2 | 4201.2 | 4201.2 | 0.0 | 78.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99127 | 0.99127 | 0.99127 | 0.0 | 0.02 Output | 0.015133 | 0.015133 | 0.015133 | 0.0 | 0.00 Modify | 1147.9 | 1147.9 | 1147.9 | 0.0 | 21.45 Other | | 1.111 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49347e+06 ave 6.49347e+06 max 6.49347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493473 Ave neighs/atom = 811.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 476.074319925619, Press = -82.7203880222312 Setting up Verlet run ... Unit style : real Current step : 18000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1607825.2 -69721.901 -1618434.9 -70181.978 444.96944 444.96944 47423.146 47423.146 -1275.7244 -1292.6277 19000 -1607699.6 -69716.452 -1618547.9 -70186.879 454.97924 454.97924 47425.423 47425.423 -231.31263 -234.37752 Loop time of 2810.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 780.561 hours/ns, 0.356 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1881.2 | 1881.2 | 1881.2 | 0.0 | 66.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40261 | 0.40261 | 0.40261 | 0.0 | 0.01 Output | 0.008198 | 0.008198 | 0.008198 | 0.0 | 0.00 Modify | 928.24 | 928.24 | 928.24 | 0.0 | 33.03 Other | | 0.1507 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49562e+06 ave 6.49562e+06 max 6.49562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6495616 Ave neighs/atom = 811.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 474.109410001546, Press = -91.1023427859269 Setting up Verlet run ... Unit style : real Current step : 19000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1607699.6 -69716.452 -1618547.9 -70186.879 454.97924 454.97924 47425.423 47425.423 -231.31263 -234.37752 20000 -1607887 -69724.58 -1618608.5 -70189.505 449.65861 449.65861 47425.299 47425.299 7330.501 7427.6301 Loop time of 2825.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 784.792 hours/ns, 0.354 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1879.8 | 1879.8 | 1879.8 | 0.0 | 66.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39187 | 0.39187 | 0.39187 | 0.0 | 0.01 Output | 0.0037651 | 0.0037651 | 0.0037651 | 0.0 | 0.00 Modify | 944.9 | 944.9 | 944.9 | 0.0 | 33.44 Other | | 0.1766 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49326e+06 ave 6.49326e+06 max 6.49326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493259 Ave neighs/atom = 811.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 472.610479626893, Press = -122.261340710086 Setting up Verlet run ... Unit style : real Current step : 20000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1607887 -69724.58 -1618608.5 -70189.505 449.65861 449.65861 47425.299 47425.299 7330.501 7427.6301 21000 -1607683.3 -69715.748 -1618409.1 -70180.862 449.84078 449.84078 47423.676 47423.676 21151.677 21431.936 Loop time of 2832.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 786.789 hours/ns, 0.353 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1891.9 | 1891.9 | 1891.9 | 0.0 | 66.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48321 | 0.48321 | 0.48321 | 0.0 | 0.02 Output | 0.008986 | 0.008986 | 0.008986 | 0.0 | 0.00 Modify | 939.84 | 939.84 | 939.84 | 0.0 | 33.18 Other | | 0.1702 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49322e+06 ave 6.49322e+06 max 6.49322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493216 Ave neighs/atom = 811.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 470.883939650622, Press = -112.472211029205 Setting up Verlet run ... Unit style : real Current step : 21000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1607683.3 -69715.748 -1618409.1 -70180.862 449.84078 449.84078 47423.676 47423.676 21151.677 21431.936 22000 -1607927.1 -69726.32 -1618472.9 -70183.629 442.29243 442.29243 47434.023 47434.023 37256.045 37749.688 Loop time of 2682.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.100 hours/ns, 0.373 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1788.4 | 1788.4 | 1788.4 | 0.0 | 66.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33833 | 0.33833 | 0.33833 | 0.0 | 0.01 Output | 0.003262 | 0.003262 | 0.003262 | 0.0 | 0.00 Modify | 893.51 | 893.51 | 893.51 | 0.0 | 33.31 Other | | 0.1408 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49379e+06 ave 6.49379e+06 max 6.49379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493792 Ave neighs/atom = 811.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 469.622271901096, Press = -108.38059339206 Setting up Verlet run ... Unit style : real Current step : 22000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1607927.1 -69726.32 -1618472.9 -70183.629 442.29243 442.29243 47434.023 47434.023 37256.045 37749.688 23000 -1607177.4 -69693.807 -1618180 -70170.924 461.44979 461.44979 47428.787 47428.787 32344.265 32772.827 Loop time of 2337.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.346 hours/ns, 0.428 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1534.4 | 1534.4 | 1534.4 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3052 | 0.3052 | 0.3052 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 802.9 | 802.9 | 802.9 | 0.0 | 34.35 Other | | 0.0774 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49231e+06 ave 6.49231e+06 max 6.49231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492314 Ave neighs/atom = 811.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 468.451107751179, Press = -75.7730974485602 Setting up Verlet run ... Unit style : real Current step : 23000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1607177.4 -69693.807 -1618180 -70170.924 461.44979 461.44979 47428.787 47428.787 32344.265 32772.827 24000 -1607934.7 -69726.648 -1618449 -70182.588 440.96867 440.96867 47429.798 47429.798 7207.0353 7302.5286 Loop time of 2340.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.035 hours/ns, 0.427 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1532 | 1532 | 1532 | 0.0 | 65.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31353 | 0.31353 | 0.31353 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 807.7 | 807.7 | 807.7 | 0.0 | 34.52 Other | | 0.0776 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49363e+06 ave 6.49363e+06 max 6.49363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493626 Ave neighs/atom = 811.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 467.49937614868, Press = -55.9821879690651 Setting up Verlet run ... Unit style : real Current step : 24000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1607934.7 -69726.648 -1618449 -70182.588 440.96867 440.96867 47429.798 47429.798 7207.0353 7302.5286 25000 -1608197.6 -69738.047 -1618738.7 -70195.155 442.09703 442.09703 47442.734 47442.734 -32571.26 -33002.829 Loop time of 2342.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.573 hours/ns, 0.427 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1537.7 | 1537.7 | 1537.7 | 0.0 | 65.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29257 | 0.29257 | 0.29257 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 804 | 804 | 804 | 0.0 | 34.33 Other | | 0.09139 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49326e+06 ave 6.49326e+06 max 6.49326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493259 Ave neighs/atom = 811.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 466.29871186533, Press = -90.0265895468367 Setting up Verlet run ... Unit style : real Current step : 25000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1608197.6 -69738.047 -1618738.7 -70195.155 442.09703 442.09703 47442.734 47442.734 -32571.26 -33002.829 26000 -1608603.3 -69755.64 -1618916 -70202.842 432.51735 432.51735 47427.135 47427.135 3452.1311 3497.8719 Loop time of 2363.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.457 hours/ns, 0.423 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1544 | 1544 | 1544 | 0.0 | 65.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30248 | 0.30248 | 0.30248 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 818.9 | 818.9 | 818.9 | 0.0 | 34.65 Other | | 0.08839 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49107e+06 ave 6.49107e+06 max 6.49107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491073 Ave neighs/atom = 811.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 465.087025171981, Press = -44.4345271417898 Setting up Verlet run ... Unit style : real Current step : 26000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1608603.3 -69755.64 -1618916 -70202.842 432.51735 432.51735 47427.135 47427.135 3452.1311 3497.8719 27000 -1607980.3 -69728.627 -1618673.8 -70192.337 448.48379 448.48379 47431.725 47431.725 9582.783 9709.7549 Loop time of 2373.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.212 hours/ns, 0.421 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1555.6 | 1555.6 | 1555.6 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30428 | 0.30428 | 0.30428 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 817.19 | 817.19 | 817.19 | 0.0 | 34.43 Other | | 0.1123 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49345e+06 ave 6.49345e+06 max 6.49345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493449 Ave neighs/atom = 811.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 463.948461331048, Press = -39.5431452925942 Setting up Verlet run ... Unit style : real Current step : 27000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1607980.3 -69728.627 -1618673.8 -70192.337 448.48379 448.48379 47431.725 47431.725 9582.783 9709.7549 28000 -1608030 -69730.78 -1618618.5 -70189.941 444.08344 444.08344 47436.254 47436.254 -19127.09 -19380.524 Loop time of 2373.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.236 hours/ns, 0.421 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1556.1 | 1556.1 | 1556.1 | 0.0 | 65.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3091 | 0.3091 | 0.3091 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 816.74 | 816.74 | 816.74 | 0.0 | 34.41 Other | | 0.06904 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4933e+06 ave 6.4933e+06 max 6.4933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493300 Ave neighs/atom = 811.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 463.087588594614, Press = 1.51980854661598 Setting up Verlet run ... Unit style : real Current step : 28000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1608030 -69730.78 -1618618.5 -70189.941 444.08344 444.08344 47436.254 47436.254 -19127.09 -19380.524 29000 -1608352.5 -69744.766 -1618852.1 -70200.072 440.35512 440.35512 47447.667 47447.667 -31902.079 -32324.782 Loop time of 2387.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.329 hours/ns, 0.419 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1567.4 | 1567.4 | 1567.4 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30828 | 0.30828 | 0.30828 | 0.0 | 0.01 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 820.24 | 820.24 | 820.24 | 0.0 | 34.35 Other | | 0.06552 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49229e+06 ave 6.49229e+06 max 6.49229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492292 Ave neighs/atom = 811.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 462.081524900928, Press = -46.0250463178113 Setting up Verlet run ... Unit style : real Current step : 29000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1608352.5 -69744.766 -1618852.1 -70200.072 440.35512 440.35512 47447.667 47447.667 -31902.079 -32324.782 30000 -1608023.4 -69730.493 -1618457.1 -70182.942 437.59197 437.59197 47427.823 47427.823 -27931.016 -28301.102 Loop time of 2395.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 665.349 hours/ns, 0.417 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 | 1573.4 | 1573.4 | 1573.4 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34593 | 0.34593 | 0.34593 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 821.39 | 821.39 | 821.39 | 0.0 | 34.29 Other | | 0.09055 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49118e+06 ave 6.49118e+06 max 6.49118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491178 Ave neighs/atom = 811.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 461.207430093352, Press = -36.0602648164917 Setting up Verlet run ... Unit style : real Current step : 30000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1608023.4 -69730.493 -1618457.1 -70182.942 437.59197 437.59197 47427.823 47427.823 -27931.016 -28301.102 31000 -1608277.4 -69741.507 -1618735.5 -70195.013 438.61474 438.61474 47434.214 47434.214 -39806.917 -40334.359 Loop time of 2382.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 661.923 hours/ns, 0.420 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.6 | 1558.6 | 1558.6 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37133 | 0.37133 | 0.37133 | 0.0 | 0.02 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 823.9 | 823.9 | 823.9 | 0.0 | 34.58 Other | | 0.06564 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49403e+06 ave 6.49403e+06 max 6.49403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494030 Ave neighs/atom = 811.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 460.543743030247, Press = -45.430342451024 Setting up Verlet run ... Unit style : real Current step : 31000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1608277.4 -69741.507 -1618735.5 -70195.013 438.61474 438.61474 47434.214 47434.214 -39806.917 -40334.359 32000 -1608341.2 -69744.277 -1618823.7 -70198.839 439.63596 439.63596 47426.137 47426.137 7422.7482 7521.0996 Loop time of 2368.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 657.788 hours/ns, 0.422 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1553.1 | 1553.1 | 1553.1 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30583 | 0.30583 | 0.30583 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 814.53 | 814.53 | 814.53 | 0.0 | 34.40 Other | | 0.1051 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49239e+06 ave 6.49239e+06 max 6.49239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492391 Ave neighs/atom = 811.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 459.708918834718, Press = 32.0040250806928 Setting up Verlet run ... Unit style : real Current step : 32000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1608341.2 -69744.277 -1618823.7 -70198.839 439.63596 439.63596 47426.137 47426.137 7422.7482 7521.0996 33000 -1608283 -69741.75 -1618648.6 -70191.248 434.73817 434.73817 47433.746 47433.746 927.27759 939.56402 Loop time of 2394.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 665.125 hours/ns, 0.418 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1567.3 | 1567.3 | 1567.3 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27005 | 0.27005 | 0.27005 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 826.8 | 826.8 | 826.8 | 0.0 | 34.53 Other | | 0.09344 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49339e+06 ave 6.49339e+06 max 6.49339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493390 Ave neighs/atom = 811.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 458.984447650569, Press = 45.3244167613845 Setting up Verlet run ... Unit style : real Current step : 33000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1608283 -69741.75 -1618648.6 -70191.248 434.73817 434.73817 47433.746 47433.746 927.2776 939.56402 34000 -1608634.7 -69757.004 -1618968.5 -70205.117 433.39886 433.39886 47431.114 47431.114 4628.2863 4689.6111 Loop time of 2387.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.146 hours/ns, 0.419 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1566.6 | 1566.6 | 1566.6 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33486 | 0.33486 | 0.33486 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 820.32 | 820.32 | 820.32 | 0.0 | 34.36 Other | | 0.07725 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49271e+06 ave 6.49271e+06 max 6.49271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492714 Ave neighs/atom = 811.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 458.282568403318, Press = 40.7178858596825 Setting up Verlet run ... Unit style : real Current step : 34000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1608634.7 -69757.004 -1618968.5 -70205.117 433.39886 433.39886 47431.114 47431.114 4628.2863 4689.6111 35000 -1608562.4 -69753.866 -1618852.7 -70200.095 431.57572 431.57572 47428.704 47428.704 20289.428 20558.263 Loop time of 2434.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 676.168 hours/ns, 0.411 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1595 | 1595 | 1595 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35235 | 0.35235 | 0.35235 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 838.74 | 838.74 | 838.74 | 0.0 | 34.46 Other | | 0.07879 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49295e+06 ave 6.49295e+06 max 6.49295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492947 Ave neighs/atom = 811.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 457.497812980866, Press = 36.3319348671141 Setting up Verlet run ... Unit style : real Current step : 35000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1608562.4 -69753.866 -1618852.7 -70200.095 431.57572 431.57572 47428.704 47428.704 20289.428 20558.263 36000 -1608236.8 -69739.746 -1618826.3 -70198.951 444.12619 444.12619 47430.337 47430.337 -10230.239 -10365.79 Loop time of 2445.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 679.237 hours/ns, 0.409 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1601.4 | 1601.4 | 1601.4 | 0.0 | 65.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30878 | 0.30878 | 0.30878 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 843.48 | 843.48 | 843.48 | 0.0 | 34.49 Other | | 0.07869 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49325e+06 ave 6.49325e+06 max 6.49325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493252 Ave neighs/atom = 811.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 456.699042878363, Press = 64.7312094762096 Setting up Verlet run ... Unit style : real Current step : 36000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1608236.8 -69739.746 -1618826.3 -70198.951 444.12619 444.12619 47430.337 47430.337 -10230.239 -10365.79 37000 -1608287.5 -69741.947 -1618714 -70194.081 437.28753 437.28753 47440.839 47440.839 -9246.897 -9369.4184 Loop time of 2421.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 672.721 hours/ns, 0.413 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1590.8 | 1590.8 | 1590.8 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35452 | 0.35452 | 0.35452 | 0.0 | 0.01 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 830.53 | 830.53 | 830.53 | 0.0 | 34.29 Other | | 0.07905 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49339e+06 ave 6.49339e+06 max 6.49339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493390 Ave neighs/atom = 811.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 456.032769691332, Press = 61.0337232358299 Setting up Verlet run ... Unit style : real Current step : 37000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1608287.5 -69741.947 -1618714 -70194.081 437.28753 437.28753 47440.839 47440.839 -9246.897 -9369.4184 38000 -1608678.4 -69758.898 -1618965.3 -70204.978 431.43194 431.43194 47446.167 47446.167 -37242.738 -37736.204 Loop time of 2426.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.026 hours/ns, 0.412 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1590.1 | 1590.1 | 1590.1 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28358 | 0.28358 | 0.28358 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 836.06 | 836.06 | 836.06 | 0.0 | 34.46 Other | | 0.06563 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49204e+06 ave 6.49204e+06 max 6.49204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492040 Ave neighs/atom = 811.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 455.362578003723, Press = 59.7565133374303 Setting up Verlet run ... Unit style : real Current step : 38000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1608678.4 -69758.898 -1618965.3 -70204.978 431.43194 431.43194 47446.167 47446.167 -37242.738 -37736.204 39000 -1608456.2 -69749.26 -1618716.8 -70194.202 430.3317 430.3317 47433.537 47433.537 14592.109 14785.455 Loop time of 2449.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.517 hours/ns, 0.408 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.1 | 1603.1 | 1603.1 | 0.0 | 65.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32144 | 0.32144 | 0.32144 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 846.33 | 846.33 | 846.33 | 0.0 | 34.55 Other | | 0.06744 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49114e+06 ave 6.49114e+06 max 6.49114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491139 Ave neighs/atom = 811.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 454.69575476528, Press = 18.8915417103518 Setting up Verlet run ... Unit style : real Current step : 39000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1608456.2 -69749.26 -1618716.8 -70194.202 430.3317 430.3317 47433.537 47433.537 14592.109 14785.455 40000 -1608937.9 -69770.148 -1619374.2 -70222.711 437.70154 437.70154 47431.014 47431.014 -349.71466 -354.34838 Loop time of 2444.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 679.116 hours/ns, 0.409 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1605.4 | 1605.4 | 1605.4 | 0.0 | 65.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30681 | 0.30681 | 0.30681 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 839.05 | 839.05 | 839.05 | 0.0 | 34.32 Other | | 0.06621 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49343e+06 ave 6.49343e+06 max 6.49343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493426 Ave neighs/atom = 811.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 454.044229892666, Press = -21.9088595164563 Setting up Verlet run ... Unit style : real Current step : 40000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1608937.9 -69770.148 -1619374.2 -70222.711 437.70154 437.70154 47431.014 47431.014 -349.71466 -354.34838 41000 -1608551.6 -69753.397 -1618996.1 -70206.317 438.04716 438.04716 47442.476 47442.476 -27520.356 -27885.001 Loop time of 2464.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 684.618 hours/ns, 0.406 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1610.4 | 1610.4 | 1610.4 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30714 | 0.30714 | 0.30714 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 853.87 | 853.87 | 853.87 | 0.0 | 34.64 Other | | 0.08104 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49261e+06 ave 6.49261e+06 max 6.49261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492612 Ave neighs/atom = 811.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 453.426354799209, Press = -12.3700037257923 Setting up Verlet run ... Unit style : real Current step : 41000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1608551.6 -69753.397 -1618996.1 -70206.317 438.04716 438.04716 47442.476 47442.476 -27520.356 -27885.001 42000 -1608965.3 -69771.339 -1619236.5 -70216.738 430.7733 430.7733 47420.342 47420.342 22789.529 23091.491 Loop time of 2469.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 686.066 hours/ns, 0.405 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1616.7 | 1616.7 | 1616.7 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27155 | 0.27155 | 0.27155 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 852.77 | 852.77 | 852.77 | 0.0 | 34.53 Other | | 0.09596 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49155e+06 ave 6.49155e+06 max 6.49155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491553 Ave neighs/atom = 811.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 452.797652857784, Press = 8.00953986103221 Setting up Verlet run ... Unit style : real Current step : 42000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1608965.3 -69771.339 -1619236.5 -70216.738 430.7733 430.7733 47420.342 47420.342 22789.529 23091.491 43000 -1608553 -69753.459 -1618920.2 -70203.025 434.80363 434.80363 47422.296 47422.296 7192.0753 7287.3703 Loop time of 2452.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 681.194 hours/ns, 0.408 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1602.9 | 1602.9 | 1602.9 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3113 | 0.3113 | 0.3113 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 849.02 | 849.02 | 849.02 | 0.0 | 34.62 Other | | 0.06541 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49368e+06 ave 6.49368e+06 max 6.49368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493676 Ave neighs/atom = 811.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 452.244355828166, Press = -4.96759196662823 Setting up Verlet run ... Unit style : real Current step : 43000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1608553 -69753.459 -1618920.2 -70203.025 434.80363 434.80363 47422.296 47422.296 7192.0753 7287.3703 44000 -1608885.3 -69767.869 -1619266.9 -70218.056 435.40409 435.40409 47435.025 47435.025 5564.1016 5637.826 Loop time of 2431.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 675.429 hours/ns, 0.411 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1590.4 | 1590.4 | 1590.4 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31936 | 0.31936 | 0.31936 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 840.71 | 840.71 | 840.71 | 0.0 | 34.58 Other | | 0.09874 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49425e+06 ave 6.49425e+06 max 6.49425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494249 Ave neighs/atom = 811.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 451.676523124086, Press = 14.2467200147414 Setting up Verlet run ... Unit style : real Current step : 44000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1608885.3 -69767.869 -1619266.9 -70218.056 435.40409 435.40409 47435.025 47435.025 5564.1016 5637.826 45000 -1608942.1 -69770.331 -1619193.8 -70214.889 429.96006 429.96006 47435.285 47435.285 -4458.8142 -4517.8935 Loop time of 2485.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 690.404 hours/ns, 0.402 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1630.1 | 1630.1 | 1630.1 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31497 | 0.31497 | 0.31497 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 854.94 | 854.94 | 854.94 | 0.0 | 34.40 Other | | 0.1049 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49189e+06 ave 6.49189e+06 max 6.49189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491892 Ave neighs/atom = 811.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 451.045955854329, Press = 12.333249968221 Setting up Verlet run ... Unit style : real Current step : 45000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1608942.1 -69770.331 -1619193.8 -70214.889 429.96006 429.96006 47435.285 47435.285 -4458.8142 -4517.8935 46000 -1609122.6 -69778.161 -1619207.9 -70215.498 422.97606 422.97606 47426.928 47426.928 -2228.8073 -2258.339 Loop time of 2489.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 691.410 hours/ns, 0.402 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1623.2 | 1623.2 | 1623.2 | 0.0 | 65.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30851 | 0.30851 | 0.30851 | 0.0 | 0.01 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 865.47 | 865.47 | 865.47 | 0.0 | 34.77 Other | | 0.06602 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49206e+06 ave 6.49206e+06 max 6.49206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492060 Ave neighs/atom = 811.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 450.46449439577, Press = 32.4128528665055 Setting up Verlet run ... Unit style : real Current step : 46000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1609122.6 -69778.161 -1619207.9 -70215.498 422.97606 422.97606 47426.928 47426.928 -2228.8073 -2258.339 47000 -1608681.4 -69759.029 -1619054 -70208.826 435.02756 435.02756 47422.294 47422.294 9016.4374 9135.9052 Loop time of 2472.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 686.729 hours/ns, 0.404 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1617.6 | 1617.6 | 1617.6 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32105 | 0.32105 | 0.32105 | 0.0 | 0.01 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 854.18 | 854.18 | 854.18 | 0.0 | 34.55 Other | | 0.0799 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49317e+06 ave 6.49317e+06 max 6.49317e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493169 Ave neighs/atom = 811.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 449.937357095907, Press = 5.99663515324614 Setting up Verlet run ... Unit style : real Current step : 47000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1608681.4 -69759.029 -1619054 -70208.826 435.02756 435.02756 47422.294 47422.294 9016.4374 9135.9052 48000 -1608925.7 -69769.623 -1619138.4 -70212.484 428.31909 428.31909 47433.007 47433.007 -8567.2308 -8680.7466 Loop time of 2522.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.720 hours/ns, 0.396 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1649 | 1649 | 1649 | 0.0 | 65.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31062 | 0.31062 | 0.31062 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 873.24 | 873.24 | 873.24 | 0.0 | 34.62 Other | | 0.06663 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49445e+06 ave 6.49445e+06 max 6.49445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494448 Ave neighs/atom = 811.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 449.497372338845, Press = -2.14191778555762 Setting up Verlet run ... Unit style : real Current step : 48000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1608925.7 -69769.623 -1619138.4 -70212.484 428.31909 428.31909 47433.007 47433.007 -8567.2308 -8680.7466 49000 -1609133 -69778.611 -1619326.4 -70220.638 427.51164 427.51164 47443.883 47443.883 -25028.765 -25360.396 Loop time of 2547.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 707.705 hours/ns, 0.393 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1665.8 | 1665.8 | 1665.8 | 0.0 | 65.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30199 | 0.30199 | 0.30199 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 881.56 | 881.56 | 881.56 | 0.0 | 34.60 Other | | 0.07973 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49281e+06 ave 6.49281e+06 max 6.49281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492811 Ave neighs/atom = 811.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 448.961990627738, Press = -7.33488432075235 Setting up Verlet run ... Unit style : real Current step : 49000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1609133 -69778.611 -1619326.4 -70220.638 427.51164 427.51164 47443.883 47443.883 -25028.765 -25360.396 50000 -1608993.5 -69772.561 -1619076.5 -70209.8 422.88181 422.88181 47432.657 47432.657 -11702.71 -11857.771 Loop time of 2549.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.093 hours/ns, 0.392 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1662 | 1662 | 1662 | 0.0 | 65.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29423 | 0.29423 | 0.29423 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 886.74 | 886.74 | 886.74 | 0.0 | 34.79 Other | | 0.07896 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49127e+06 ave 6.49127e+06 max 6.49127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491273 Ave neighs/atom = 811.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 448.450936143891, Press = 2.29873517591299 Setting up Verlet run ... Unit style : real Current step : 50000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1608993.5 -69772.561 -1619076.5 -70209.8 422.88181 422.88181 47432.657 47432.657 -11702.71 -11857.771 51000 -1608823.1 -69765.174 -1618969.5 -70205.161 425.53918 425.53918 47437.726 47437.726 -4793.1275 -4856.6365 Loop time of 2527.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 702.206 hours/ns, 0.396 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1653.3 | 1653.3 | 1653.3 | 0.0 | 65.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28253 | 0.28253 | 0.28253 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 874.29 | 874.29 | 874.29 | 0.0 | 34.59 Other | | 0.1036 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4926e+06 ave 6.4926e+06 max 6.4926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492600 Ave neighs/atom = 811.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 448.099686552848, Press = 17.1139376719899 Setting up Verlet run ... Unit style : real Current step : 51000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1608823.1 -69765.174 -1618969.5 -70205.161 425.53918 425.53918 47437.726 47437.726 -4793.1275 -4856.6365 52000 -1609002 -69772.931 -1619125.6 -70211.93 424.58335 424.58335 47429.938 47429.938 -11651.979 -11806.368 Loop time of 2551.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.640 hours/ns, 0.392 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1670.3 | 1670.3 | 1670.3 | 0.0 | 65.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31505 | 0.31505 | 0.31505 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 880.37 | 880.37 | 880.37 | 0.0 | 34.51 Other | | 0.09203 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.492e+06 ave 6.492e+06 max 6.492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491997 Ave neighs/atom = 811.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 447.679813659793, Press = -12.1973279783044 Setting up Verlet run ... Unit style : real Current step : 52000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1609002 -69772.931 -1619125.6 -70211.93 424.58335 424.58335 47429.938 47429.938 -11651.979 -11806.368 53000 -1609333 -69787.282 -1619269.2 -70218.156 416.72499 416.72499 47426.187 47426.187 417.63744 423.17113 Loop time of 2528.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 702.490 hours/ns, 0.395 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1651.6 | 1651.6 | 1651.6 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30353 | 0.30353 | 0.30353 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 876.94 | 876.94 | 876.94 | 0.0 | 34.68 Other | | 0.0795 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49356e+06 ave 6.49356e+06 max 6.49356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493565 Ave neighs/atom = 811.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 447.197262977959, Press = 16.2087305475608 Setting up Verlet run ... Unit style : real Current step : 53000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1609333 -69787.282 -1619269.2 -70218.156 416.72499 416.72499 47426.187 47426.187 417.63744 423.17114 54000 -1609320.8 -69786.754 -1619524.4 -70229.224 427.94001 427.94001 47436.743 47436.743 -26427.478 -26777.642 Loop time of 2564.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 712.277 hours/ns, 0.390 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1673.1 | 1673.1 | 1673.1 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35003 | 0.35003 | 0.35003 | 0.0 | 0.01 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 890.62 | 890.62 | 890.62 | 0.0 | 34.73 Other | | 0.09374 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.493e+06 ave 6.493e+06 max 6.493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492999 Ave neighs/atom = 811.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 446.688584532654, Press = 3.53637316069368 Setting up Verlet run ... Unit style : real Current step : 54000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1609320.8 -69786.754 -1619524.4 -70229.224 427.94001 427.94001 47436.743 47436.743 -26427.478 -26777.642 55000 -1609066.5 -69775.727 -1619293.2 -70219.199 428.90971 428.90971 47432.046 47432.046 -1472.602 -1492.114 Loop time of 2574.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 715.234 hours/ns, 0.388 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1681.3 | 1681.3 | 1681.3 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28729 | 0.28729 | 0.28729 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 893.15 | 893.15 | 893.15 | 0.0 | 34.69 Other | | 0.09345 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49169e+06 ave 6.49169e+06 max 6.49169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491693 Ave neighs/atom = 811.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 446.313627485772, Press = -27.3396203553086 Setting up Verlet run ... Unit style : real Current step : 55000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1609066.5 -69775.727 -1619293.2 -70219.199 428.90971 428.90971 47432.046 47432.046 -1472.602 -1492.114 56000 -1609206.4 -69781.793 -1619330.1 -70220.798 424.58889 424.58889 47437.223 47437.223 3939.4595 3991.6573 Loop time of 2607.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 724.214 hours/ns, 0.384 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1705.3 | 1705.3 | 1705.3 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29488 | 0.29488 | 0.29488 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 901.45 | 901.45 | 901.45 | 0.0 | 34.58 Other | | 0.1065 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49264e+06 ave 6.49264e+06 max 6.49264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492637 Ave neighs/atom = 811.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 445.889521099373, Press = -25.8802960423436 Setting up Verlet run ... Unit style : real Current step : 56000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1609206.4 -69781.793 -1619330.1 -70220.798 424.58889 424.58889 47437.223 47437.223 3939.4595 3991.6573 57000 -1608471.1 -69749.909 -1618879.2 -70201.244 436.5146 436.5146 47433.267 47433.267 -6318.7974 -6402.5214 Loop time of 2555.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 709.740 hours/ns, 0.391 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 | 1662.8 | 1662.8 | 1662.8 | 0.0 | 65.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30909 | 0.30909 | 0.30909 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 891.82 | 891.82 | 891.82 | 0.0 | 34.90 Other | | 0.09406 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49192e+06 ave 6.49192e+06 max 6.49192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491923 Ave neighs/atom = 811.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 445.531496504797, Press = -14.4381879652409 Setting up Verlet run ... Unit style : real Current step : 57000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1608471.1 -69749.909 -1618879.2 -70201.244 436.5146 436.5146 47433.267 47433.267 -6318.7974 -6402.5214 58000 -1608670 -69758.533 -1619093.5 -70210.539 437.16388 437.16388 47438.796 47438.796 -14166 -14353.699 Loop time of 2613.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 726.072 hours/ns, 0.383 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1706.9 | 1706.9 | 1706.9 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33457 | 0.33457 | 0.33457 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 906.55 | 906.55 | 906.55 | 0.0 | 34.68 Other | | 0.0671 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49271e+06 ave 6.49271e+06 max 6.49271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492711 Ave neighs/atom = 811.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 445.286758616749, Press = -35.9623490285405 Setting up Verlet run ... Unit style : real Current step : 58000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1608670 -69758.533 -1619093.5 -70210.539 437.16388 437.16388 47438.796 47438.796 -14166 -14353.699 59000 -1609077.1 -69776.186 -1619034.6 -70207.983 417.61754 417.61754 47421.479 47421.479 3459.5145 3505.3531 Loop time of 2615.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 726.477 hours/ns, 0.382 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1709.2 | 1709.2 | 1709.2 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33068 | 0.33068 | 0.33068 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 905.72 | 905.72 | 905.72 | 0.0 | 34.63 Other | | 0.08041 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49214e+06 ave 6.49214e+06 max 6.49214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492142 Ave neighs/atom = 811.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 444.950758453049, Press = -19.2588080834571 Setting up Verlet run ... Unit style : real Current step : 59000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1609077.1 -69776.186 -1619034.6 -70207.983 417.61754 417.61754 47421.479 47421.479 3459.5145 3505.3531 60000 -1609071.1 -69775.926 -1619107.5 -70211.146 420.92829 420.92829 47427.172 47427.172 20838.234 21114.341 Loop time of 2670.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 741.675 hours/ns, 0.375 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1744.4 | 1744.4 | 1744.4 | 0.0 | 65.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32368 | 0.32368 | 0.32368 | 0.0 | 0.01 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 925.2 | 925.2 | 925.2 | 0.0 | 34.65 Other | | 0.08951 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49428e+06 ave 6.49428e+06 max 6.49428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494283 Ave neighs/atom = 811.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 444.649205768103, Press = -26.7735255020152 Setting up Verlet run ... Unit style : real Current step : 60000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1609071.1 -69775.926 -1619107.5 -70211.146 420.92829 420.92829 47427.172 47427.172 20838.234 21114.341 61000 -1608908.4 -69768.869 -1619231.9 -70216.538 432.96883 432.96883 47429.565 47429.565 -15668.851 -15876.463 Loop time of 2656.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 737.789 hours/ns, 0.377 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 | 1735.4 | 1735.4 | 1735.4 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31194 | 0.31194 | 0.31194 | 0.0 | 0.01 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 920.24 | 920.24 | 920.24 | 0.0 | 34.65 Other | | 0.06823 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49292e+06 ave 6.49292e+06 max 6.49292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492917 Ave neighs/atom = 811.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 444.338137269727, Press = -24.1407660571549 Setting up Verlet run ... Unit style : real Current step : 61000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1608908.4 -69768.869 -1619231.9 -70216.538 432.96883 432.96883 47429.565 47429.565 -15668.851 -15876.463 62000 -1609061.8 -69775.523 -1619029.8 -70207.778 418.06113 418.06113 47429.831 47429.831 -20231.059 -20499.121 Loop time of 2651.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 736.584 hours/ns, 0.377 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1734.8 | 1734.8 | 1734.8 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35434 | 0.35434 | 0.35434 | 0.0 | 0.01 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 916.48 | 916.48 | 916.48 | 0.0 | 34.56 Other | | 0.06836 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49334e+06 ave 6.49334e+06 max 6.49334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493342 Ave neighs/atom = 811.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 444.003171723039, Press = -7.43332259713536 Setting up Verlet run ... Unit style : real Current step : 62000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1609061.8 -69775.523 -1619029.8 -70207.778 418.06113 418.06113 47429.831 47429.831 -20231.059 -20499.121 63000 -1609106.3 -69777.453 -1619349.5 -70221.638 429.59923 429.59923 47417.39 47417.39 38097.45 38602.241 Loop time of 2661.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.377 hours/ns, 0.376 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1734.1 | 1734.1 | 1734.1 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34041 | 0.34041 | 0.34041 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 927.21 | 927.21 | 927.21 | 0.0 | 34.83 Other | | 0.09542 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49324e+06 ave 6.49324e+06 max 6.49324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493243 Ave neighs/atom = 811.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 443.670671540897, Press = 12.1781471839253 Setting up Verlet run ... Unit style : real Current step : 63000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1609106.3 -69777.453 -1619349.5 -70221.638 429.59923 429.59923 47417.39 47417.39 38097.45 38602.241 64000 -1609225.1 -69782.605 -1619392.2 -70223.494 426.41072 426.41072 47413.443 47413.443 20581.412 20854.116 Loop time of 2653.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 737.001 hours/ns, 0.377 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1735.6 | 1735.6 | 1735.6 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32589 | 0.32589 | 0.32589 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 917.16 | 917.16 | 917.16 | 0.0 | 34.57 Other | | 0.07891 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49406e+06 ave 6.49406e+06 max 6.49406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494061 Ave neighs/atom = 811.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 443.304380315437, Press = 17.3150068987572 Setting up Verlet run ... Unit style : real Current step : 64000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1609225.1 -69782.605 -1619392.2 -70223.494 426.41072 426.41072 47413.443 47413.443 20581.412 20854.116 65000 -1609503.8 -69794.69 -1619599.8 -70232.492 423.42569 423.42569 47434.607 47434.607 2919.672 2958.3577 Loop time of 2692.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 748.007 hours/ns, 0.371 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1750.1 | 1750.1 | 1750.1 | 0.0 | 64.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34928 | 0.34928 | 0.34928 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 942.31 | 942.31 | 942.31 | 0.0 | 34.99 Other | | 0.1018 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49475e+06 ave 6.49475e+06 max 6.49475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494747 Ave neighs/atom = 811.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 442.920736170924, Press = 22.5590386512684 Setting up Verlet run ... Unit style : real Current step : 65000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1609503.8 -69794.69 -1619599.8 -70232.492 423.42569 423.42569 47434.607 47434.607 2919.672 2958.3577 66000 -1609534.7 -69796.031 -1619478.8 -70227.248 417.05718 417.05718 47435.943 47435.943 5203.3321 5272.2763 Loop time of 2684.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.646 hours/ns, 0.373 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1748.8 | 1748.8 | 1748.8 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30796 | 0.30796 | 0.30796 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 935.1 | 935.1 | 935.1 | 0.0 | 34.84 Other | | 0.08527 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49242e+06 ave 6.49242e+06 max 6.49242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492422 Ave neighs/atom = 811.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 442.535434319752, Press = 25.2270562519062 Setting up Verlet run ... Unit style : real Current step : 66000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1609534.7 -69796.031 -1619478.8 -70227.248 417.05718 417.05718 47435.943 47435.943 5203.3321 5272.2763 67000 -1609114.4 -69777.803 -1619277.1 -70218.503 426.22817 426.22817 47416.113 47416.113 -19224.515 -19479.24 Loop time of 2607.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 724.430 hours/ns, 0.383 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1700 | 1700 | 1700 | 0.0 | 65.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31976 | 0.31976 | 0.31976 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 907.54 | 907.54 | 907.54 | 0.0 | 34.80 Other | | 0.06882 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49183e+06 ave 6.49183e+06 max 6.49183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491827 Ave neighs/atom = 811.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 442.255439709786, Press = 23.2033991411871 Setting up Verlet run ... Unit style : real Current step : 67000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1609114.4 -69777.803 -1619277.1 -70218.503 426.22817 426.22817 47416.113 47416.113 -19224.515 -19479.24 68000 -1609410.7 -69790.654 -1619324.9 -70220.573 415.80187 415.80187 47429.917 47429.917 -488.6339 -495.10829 Loop time of 2259.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 627.671 hours/ns, 0.443 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1475.6 | 1475.6 | 1475.6 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26662 | 0.26662 | 0.26662 | 0.0 | 0.01 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 783.66 | 783.66 | 783.66 | 0.0 | 34.68 Other | | 0.06828 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49451e+06 ave 6.49451e+06 max 6.49451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494510 Ave neighs/atom = 811.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 441.951068654507, Press = 33.7608407828098 Setting up Verlet run ... Unit style : real Current step : 68000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1609410.7 -69790.654 -1619324.9 -70220.573 415.80187 415.80187 47429.917 47429.917 -488.63389 -495.10829 69000 -1609244.4 -69783.441 -1619339.8 -70221.22 423.40333 423.40333 47445.438 47445.438 -9869.6799 -10000.453 Loop time of 2252.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 625.598 hours/ns, 0.444 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1473.7 | 1473.7 | 1473.7 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26142 | 0.26142 | 0.26142 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 778.17 | 778.17 | 778.17 | 0.0 | 34.55 Other | | 0.06886 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49289e+06 ave 6.49289e+06 max 6.49289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492888 Ave neighs/atom = 811.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 441.604416493944, Press = 10.6329484381641 Setting up Verlet run ... Unit style : real Current step : 69000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1609244.4 -69783.441 -1619339.8 -70221.22 423.40333 423.40333 47445.438 47445.438 -9869.6799 -10000.453 70000 -1609287.8 -69785.323 -1619346.4 -70221.506 421.86083 421.86083 47432.268 47432.268 -5292.694 -5362.8222 Loop time of 2258.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 627.454 hours/ns, 0.443 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 | 1475 | 1475 | 1475 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26153 | 0.26153 | 0.26153 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 783.54 | 783.54 | 783.54 | 0.0 | 34.69 Other | | 0.06823 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49103e+06 ave 6.49103e+06 max 6.49103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491033 Ave neighs/atom = 811.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 441.266940468902, Press = 19.2013563981597 Setting up Verlet run ... Unit style : real Current step : 70000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1609287.8 -69785.323 -1619346.4 -70221.506 421.86083 421.86083 47432.268 47432.268 -5292.694 -5362.8222 71000 -1609259.9 -69784.113 -1619199.6 -70215.141 416.87364 416.87364 47438.722 47438.722 13720.111 13901.903 Loop time of 2263.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 628.752 hours/ns, 0.442 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 | 1477.8 | 1477.8 | 1477.8 | 0.0 | 65.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25511 | 0.25511 | 0.25511 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 785.4 | 785.4 | 785.4 | 0.0 | 34.70 Other | | 0.06639 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49192e+06 ave 6.49192e+06 max 6.49192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491922 Ave neighs/atom = 811.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 440.946114953806, Press = 23.0992988929302 Setting up Verlet run ... Unit style : real Current step : 71000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1609259.9 -69784.113 -1619199.6 -70215.141 416.87364 416.87364 47438.722 47438.722 13720.111 13901.903 72000 -1608876.8 -69767.502 -1619085.5 -70210.191 428.15229 428.15229 47421.369 47421.369 34220.74 34674.165 Loop time of 2274.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 631.753 hours/ns, 0.440 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 | 1488.3 | 1488.3 | 1488.3 | 0.0 | 65.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26182 | 0.26182 | 0.26182 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 785.66 | 785.66 | 785.66 | 0.0 | 34.54 Other | | 0.0682 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49125e+06 ave 6.49125e+06 max 6.49125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491254 Ave neighs/atom = 811.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 440.729457683391, Press = 33.0237123012188 Setting up Verlet run ... Unit style : real Current step : 72000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1608876.8 -69767.502 -1619085.5 -70210.191 428.15229 428.15229 47421.369 47421.369 34220.74 34674.165 73000 -1609184.4 -69780.837 -1619337.1 -70221.103 425.80809 425.80809 47445.148 47445.148 -55852.758 -56592.807 Loop time of 2283.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 634.335 hours/ns, 0.438 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 | 1487.9 | 1487.9 | 1487.9 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26099 | 0.26099 | 0.26099 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 795.42 | 795.42 | 795.42 | 0.0 | 34.83 Other | | 0.06791 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49363e+06 ave 6.49363e+06 max 6.49363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493633 Ave neighs/atom = 811.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 440.471350068691, Press = 55.0027891963816 Setting up Verlet run ... Unit style : real Current step : 73000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1609184.4 -69780.837 -1619337.1 -70221.103 425.80809 425.80809 47445.148 47445.148 -55852.758 -56592.807 74000 -1609732.3 -69804.597 -1619654.8 -70234.881 416.15404 416.15404 47438.893 47438.893 -14724.739 -14919.842 Loop time of 2294.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 637.229 hours/ns, 0.436 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 | 1501.2 | 1501.2 | 1501.2 | 0.0 | 65.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26281 | 0.26281 | 0.26281 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 792.51 | 792.51 | 792.51 | 0.0 | 34.55 Other | | 0.06827 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49112e+06 ave 6.49112e+06 max 6.49112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491116 Ave neighs/atom = 811.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 440.19201878031, Press = 46.0990266544163 Setting up Verlet run ... Unit style : real Current step : 74000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1609732.3 -69804.597 -1619654.8 -70234.881 416.15404 416.15404 47438.893 47438.893 -14724.739 -14919.842 75000 -1609119.2 -69778.011 -1619116.8 -70211.547 419.30062 419.30062 47430.311 47430.311 29878.381 30274.27 Loop time of 2308.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.130 hours/ns, 0.433 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1501.3 | 1501.3 | 1501.3 | 0.0 | 65.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26118 | 0.26118 | 0.26118 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 806.44 | 806.44 | 806.44 | 0.0 | 34.94 Other | | 0.06804 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49173e+06 ave 6.49173e+06 max 6.49173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491731 Ave neighs/atom = 811.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 439.896608647976, Press = 37.799413826818 Setting up Verlet run ... Unit style : real Current step : 75000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1609119.2 -69778.011 -1619116.8 -70211.547 419.30062 419.30062 47430.311 47430.311 29878.381 30274.27 76000 -1609504.1 -69794.702 -1619397.4 -70223.717 414.92744 414.92744 47428.902 47428.902 11403.816 11554.916 Loop time of 2313.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 642.628 hours/ns, 0.432 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 | 1511.4 | 1511.4 | 1511.4 | 0.0 | 65.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26439 | 0.26439 | 0.26439 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 801.73 | 801.73 | 801.73 | 0.0 | 34.66 Other | | 0.06816 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49278e+06 ave 6.49278e+06 max 6.49278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492779 Ave neighs/atom = 811.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 439.622037390451, Press = 25.1073271816019 Setting up Verlet run ... Unit style : real Current step : 76000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1609504.1 -69794.702 -1619397.4 -70223.717 414.92744 414.92744 47428.902 47428.902 11403.816 11554.916 77000 -1609305.4 -69786.087 -1619402.8 -70223.953 423.48778 423.48778 47439.43 47439.43 -20565.466 -20837.958 Loop time of 2337.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.311 hours/ns, 0.428 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1522.7 | 1522.7 | 1522.7 | 0.0 | 65.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27274 | 0.27274 | 0.27274 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 814.51 | 814.51 | 814.51 | 0.0 | 34.85 Other | | 0.07143 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49313e+06 ave 6.49313e+06 max 6.49313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493132 Ave neighs/atom = 811.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 439.313022059723, Press = 14.2206146813226 Setting up Verlet run ... Unit style : real Current step : 77000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1609305.4 -69786.087 -1619402.8 -70223.953 423.48778 423.48778 47439.43 47439.43 -20565.466 -20837.958 78000 -1609385 -69789.538 -1619363.4 -70222.241 418.49453 418.49453 47427.283 47427.283 2773.8705 2810.6243 Loop time of 2331.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 647.614 hours/ns, 0.429 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 | 1519.4 | 1519.4 | 1519.4 | 0.0 | 65.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25946 | 0.25946 | 0.25946 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 811.69 | 811.69 | 811.69 | 0.0 | 34.82 Other | | 0.0696 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49234e+06 ave 6.49234e+06 max 6.49234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492340 Ave neighs/atom = 811.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 439.082516311242, Press = 20.1127789915648 Setting up Verlet run ... Unit style : real Current step : 78000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1609385 -69789.538 -1619363.4 -70222.241 418.49453 418.49453 47427.283 47427.283 2773.8705 2810.6243 79000 -1609143.5 -69779.064 -1619221.9 -70216.105 422.68969 422.68969 47428.944 47428.944 31361.714 31777.257 Loop time of 2340.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.099 hours/ns, 0.427 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 | 1525.4 | 1525.4 | 1525.4 | 0.0 | 65.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27055 | 0.27055 | 0.27055 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 814.62 | 814.62 | 814.62 | 0.0 | 34.81 Other | | 0.07158 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49298e+06 ave 6.49298e+06 max 6.49298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492981 Ave neighs/atom = 811.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 438.8779307114, Press = 13.5098111420372 Setting up Verlet run ... Unit style : real Current step : 79000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1609143.5 -69779.064 -1619221.9 -70216.105 422.68969 422.68969 47428.944 47428.944 31361.714 31777.257 80000 -1609182 -69780.738 -1619229.7 -70216.446 421.40072 421.40072 47435.602 47435.602 -28186.898 -28560.374 Loop time of 2344.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.213 hours/ns, 0.427 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 | 1533.6 | 1533.6 | 1533.6 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26183 | 0.26183 | 0.26183 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 810.47 | 810.47 | 810.47 | 0.0 | 34.57 Other | | 0.06811 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49308e+06 ave 6.49308e+06 max 6.49308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493077 Ave neighs/atom = 811.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 438.653206409512, Press = 19.1777869199632 Setting up Verlet run ... Unit style : real Current step : 80000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1609182 -69780.738 -1619229.7 -70216.446 421.40072 421.40072 47435.602 47435.602 -28186.898 -28560.374 81000 -1609538.9 -69796.211 -1619397.5 -70223.721 413.47167 413.47167 47422.454 47422.454 1173.1079 1188.6515 Loop time of 2350.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.869 hours/ns, 0.425 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 | 1533.1 | 1533.1 | 1533.1 | 0.0 | 65.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26052 | 0.26052 | 0.26052 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 816.92 | 816.92 | 816.92 | 0.0 | 34.76 Other | | 0.0691 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49236e+06 ave 6.49236e+06 max 6.49236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492361 Ave neighs/atom = 811.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 438.411733277382, Press = 31.9289671921882 Setting up Verlet run ... Unit style : real Current step : 81000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1609538.9 -69796.211 -1619397.5 -70223.721 413.47167 413.47167 47422.454 47422.454 1173.1079 1188.6515 82000 -1609272 -69784.637 -1619274.1 -70218.372 419.49289 419.49289 47425.939 47425.939 -11958.437 -12116.886 Loop time of 2375.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.748 hours/ns, 0.421 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1548 | 1548 | 1548 | 0.0 | 65.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27904 | 0.27904 | 0.27904 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 826.75 | 826.75 | 826.75 | 0.0 | 34.81 Other | | 0.07161 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49349e+06 ave 6.49349e+06 max 6.49349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493486 Ave neighs/atom = 811.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 438.185589563534, Press = 1.65550252940622 Setting up Verlet run ... Unit style : real Current step : 82000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1609272 -69784.637 -1619274.1 -70218.372 419.49289 419.49289 47425.939 47425.939 -11958.437 -12116.886 83000 -1609400.8 -69790.225 -1619405.1 -70224.049 419.57897 419.57897 47447.252 47447.252 -3634.5915 -3682.7499 Loop time of 2376.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.085 hours/ns, 0.421 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1549.1 | 1549.1 | 1549.1 | 0.0 | 65.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26778 | 0.26778 | 0.26778 | 0.0 | 0.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 826.83 | 826.83 | 826.83 | 0.0 | 34.79 Other | | 0.07002 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49346e+06 ave 6.49346e+06 max 6.49346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493455 Ave neighs/atom = 811.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 437.920549043001, Press = -0.608285423624017 Setting up Verlet run ... Unit style : real Current step : 83000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1609400.8 -69790.225 -1619405.1 -70224.049 419.57897 419.57897 47447.252 47447.252 -3634.5915 -3682.7499 84000 -1609195.6 -69781.323 -1619436.9 -70225.432 429.52542 429.52542 47427.355 47427.355 -8201.9753 -8310.6515 Loop time of 2376.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.213 hours/ns, 0.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1552.2 | 1552.2 | 1552.2 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26514 | 0.26514 | 0.26514 | 0.0 | 0.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 824.24 | 824.24 | 824.24 | 0.0 | 34.68 Other | | 0.06976 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49076e+06 ave 6.49076e+06 max 6.49076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490764 Ave neighs/atom = 811.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 437.707448001437, Press = -2.76607322179791 Setting up Verlet run ... Unit style : real Current step : 84000 Time step p : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1610785.3 -69850.261 -1620150.6 -70256.377 392.77983 392.77983 47423.913 47423.913 -5074.546 -5141.7837 85000 -1610994 -69859.309 -1620292.4 -70262.528 389.97801 389.97801 47442.632 47442.632 -556.76303 -564.14014 Loop time of 2507.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 696.473 hours/ns, 0.399 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1640.1 | 1640.1 | 1640.1 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28992 | 0.28992 | 0.28992 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 866.77 | 866.77 | 866.77 | 0.0 | 34.57 Other | | 0.1043 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.493e+06 ave 6.493e+06 max 6.493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493003 Ave neighs/atom = 811.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 411.771171648959, Press = -31.477342987386 Setting up Verlet run ... Unit style : real Current step : 85000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1610994 -69859.309 -1620292.4 -70262.528 389.97801 389.97801 47442.632 47442.632 -556.76303 -564.14014 86000 -1610304.4 -69829.406 -1619729.2 -70238.106 395.27996 395.27996 47442.175 47442.175 -8625.3576 -8739.6436 Loop time of 2509.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 697.095 hours/ns, 0.398 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1649.8 | 1649.8 | 1649.8 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34505 | 0.34505 | 0.34505 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 859.35 | 859.35 | 859.35 | 0.0 | 34.24 Other | | 0.08381 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49058e+06 ave 6.49058e+06 max 6.49058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490583 Ave neighs/atom = 811.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 411.586042233381, Press = -36.0297139564551 Setting up Verlet run ... Unit style : real Current step : 86000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1610304.4 -69829.406 -1619729.2 -70238.106 395.27996 395.27996 47442.175 47442.175 -8625.3576 -8739.6436 87000 -1610482 -69837.11 -1620007.9 -70250.191 399.51706 399.51706 47425.738 47425.738 -12287.933 -12450.748 Loop time of 2455.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 682.165 hours/ns, 0.407 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 | 1609.4 | 1609.4 | 1609.4 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2959 | 0.2959 | 0.2959 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 846.04 | 846.04 | 846.04 | 0.0 | 34.45 Other | | 0.06658 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49059e+06 ave 6.49059e+06 max 6.49059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490591 Ave neighs/atom = 811.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 411.427156859422, Press = -41.310211862896 Setting up Verlet run ... Unit style : real Current step : 87000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1610482 -69837.11 -1620007.9 -70250.191 399.51706 399.51706 47425.738 47425.738 -12287.933 -12450.748 88000 -1610872.4 -69854.036 -1620350.7 -70265.055 397.52197 397.52197 47433.414 47433.414 20340.393 20609.903 Loop time of 2524.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 701.275 hours/ns, 0.396 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1658.4 | 1658.4 | 1658.4 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32022 | 0.32022 | 0.32022 | 0.0 | 0.01 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 865.75 | 865.75 | 865.75 | 0.0 | 34.29 Other | | 0.07946 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49186e+06 ave 6.49186e+06 max 6.49186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491863 Ave neighs/atom = 811.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 411.270655638647, Press = -42.1188178798804 Setting up Verlet run ... Unit style : real Current step : 88000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1610872.4 -69854.036 -1620350.7 -70265.055 397.52197 397.52197 47433.414 47433.414 20340.393 20609.903 89000 -1610905.5 -69855.473 -1620236 -70260.082 391.32259 391.32259 47417.373 47417.373 13336.242 13512.947 Loop time of 2475.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 687.666 hours/ns, 0.404 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 | 1617.9 | 1617.9 | 1617.9 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33261 | 0.33261 | 0.33261 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 857.26 | 857.26 | 857.26 | 0.0 | 34.63 Other | | 0.1035 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4919e+06 ave 6.4919e+06 max 6.4919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491904 Ave neighs/atom = 811.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 411.08393502791, Press = -58.9762920757693 Setting up Verlet run ... Unit style : real Current step : 89000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1610905.5 -69855.473 -1620236 -70260.082 391.32259 391.32259 47417.373 47417.373 13336.242 13512.947 90000 -1610564.3 -69840.679 -1619979.4 -70248.955 394.86874 394.86874 47429.477 47429.477 3383.0044 3427.8292 Loop time of 2529.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 702.743 hours/ns, 0.395 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1652.9 | 1652.9 | 1652.9 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39594 | 0.39594 | 0.39594 | 0.0 | 0.02 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 876.46 | 876.46 | 876.46 | 0.0 | 34.64 Other | | 0.07215 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49369e+06 ave 6.49369e+06 max 6.49369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493686 Ave neighs/atom = 811.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 410.886179316946, Press = -66.598931367517 Setting up Verlet run ... Unit style : real Current step : 90000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1610564.3 -69840.679 -1619979.4 -70248.955 394.86874 394.86874 47429.477 47429.477 3383.0044 3427.8292 91000 -1610815.9 -69851.589 -1620277.3 -70261.872 396.81111 396.81111 47426.317 47426.317 48420.854 49062.43 Loop time of 2523.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 701.102 hours/ns, 0.396 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1653.3 | 1653.3 | 1653.3 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29569 | 0.29569 | 0.29569 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 870.31 | 870.31 | 870.31 | 0.0 | 34.48 Other | | 0.07955 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49259e+06 ave 6.49259e+06 max 6.49259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492594 Ave neighs/atom = 811.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 410.684175957528, Press = -50.2772760979496 Setting up Verlet run ... Unit style : real Current step : 91000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1610815.9 -69851.589 -1620277.3 -70261.872 396.81111 396.81111 47426.317 47426.317 48420.854 49062.43 92000 -1610804.1 -69851.078 -1620432.4 -70268.599 403.81083 403.81083 47423.798 47423.798 -2393.2613 -2424.972 Loop time of 2519.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 699.949 hours/ns, 0.397 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1651.9 | 1651.9 | 1651.9 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30472 | 0.30472 | 0.30472 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 867.54 | 867.54 | 867.54 | 0.0 | 34.43 Other | | 0.08015 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49244e+06 ave 6.49244e+06 max 6.49244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492443 Ave neighs/atom = 811.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 410.51661743484, Press = -45.8919341668179 Setting up Verlet run ... Unit style : real Current step : 92000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1610804.1 -69851.078 -1620432.4 -70268.599 403.81083 403.81083 47423.798 47423.798 -2393.2613 -2424.972 93000 -1610575.2 -69841.148 -1619999.2 -70249.812 395.24486 395.24486 47430.543 47430.543 4827.1849 4891.1451 Loop time of 2555.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 709.734 hours/ns, 0.391 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1670.5 | 1670.5 | 1670.5 | 0.0 | 65.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3083 | 0.3083 | 0.3083 | 0.0 | 0.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 884.11 | 884.11 | 884.11 | 0.0 | 34.60 Other | | 0.08144 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49276e+06 ave 6.49276e+06 max 6.49276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492758 Ave neighs/atom = 811.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 410.3681166703, Press = -47.442165017603 Setting up Verlet run ... Unit style : real Current step : 93000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1610575.2 -69841.148 -1619999.2 -70249.812 395.24486 395.24486 47430.543 47430.543 4827.1849 4891.1451 94000 -1610599.7 -69842.212 -1620117.3 -70254.936 399.17103 399.17103 47437.748 47437.748 -10270.86 -10406.949 Loop time of 2542.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 706.213 hours/ns, 0.393 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1664.2 | 1664.2 | 1664.2 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35217 | 0.35217 | 0.35217 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 877.76 | 877.76 | 877.76 | 0.0 | 34.53 Other | | 0.08198 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49209e+06 ave 6.49209e+06 max 6.49209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492087 Ave neighs/atom = 811.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 410.207749260161, Press = -57.9425765991498 Setting up Verlet run ... Unit style : real Current step : 94000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -1610599.7 -69842.212 -1620117.3 -70254.936 399.17103 399.17103 47437.748 47437.748 -10270.86 -10406.949 95000 -1610806.8 -69851.195 -1620151.7 -70256.427 391.92578 391.92578 47425.831 47425.831 7235.5642 7331.4354 Loop time of 2572.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 714.465 hours/ns, 0.389 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1685.3 | 1685.3 | 1685.3 | 0.0 | 65.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26591 | 0.26591 | 0.26591 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 886.48 | 886.48 | 886.48 | 0.0 | 34.47 Other | | 0.06712 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49105e+06 ave 6.49105e+06 max 6.49105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491054 Ave neighs/atom = 811.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 410.051093260803, Press = -42.8972181305824 Setting up Verlet run ... Unit style : real Current step : 95000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -1610806.8 -69851.195 -1620151.7 -70256.427 391.92578 391.92578 47425.831 47425.831 7235.5642 7331.4354 96000 -1610917.8 -69856.008 -1620441.4 -70268.989 399.41972 399.41972 47424.907 47424.907 4108.6697 4163.1096 Loop time of 2552.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 709.057 hours/ns, 0.392 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1671.3 | 1671.3 | 1671.3 | 0.0 | 65.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29377 | 0.29377 | 0.29377 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 880.95 | 880.95 | 880.95 | 0.0 | 34.51 Other | | 0.06701 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49316e+06 ave 6.49316e+06 max 6.49316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493164 Ave neighs/atom = 811.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 409.883572257589, Press = -37.221326564082 Setting up Verlet run ... Unit style : real Current step : 96000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -1610917.8 -69856.008 -1620441.4 -70268.989 399.41972 399.41972 47424.907 47424.907 4108.6697 4163.1096 97000 -1610889.9 -69854.795 -1620255.4 -70260.922 392.79084 392.79084 47414.412 47414.412 36103.517 36581.888 Loop time of 2572.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 714.669 hours/ns, 0.389 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1680.7 | 1680.7 | 1680.7 | 0.0 | 65.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28458 | 0.28458 | 0.28458 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 891.78 | 891.78 | 891.78 | 0.0 | 34.66 Other | | 0.09315 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49262e+06 ave 6.49262e+06 max 6.49262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492618 Ave neighs/atom = 811.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 409.694058974294, Press = -41.2079214903928 Setting up Verlet run ... Unit style : real Current step : 97000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -1610889.9 -69854.795 -1620255.4 -70260.922 392.79084 392.79084 47414.412 47414.412 36103.517 36581.888 98000 -1610775.2 -69849.824 -1620123.9 -70255.222 392.08671 392.08671 47430.508 47430.508 -2183.8836 -2212.82 Loop time of 2583.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.641 hours/ns, 0.387 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1691 | 1691 | 1691 | 0.0 | 65.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29653 | 0.29653 | 0.29653 | 0.0 | 0.01 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 892.17 | 892.17 | 892.17 | 0.0 | 34.53 Other | | 0.06701 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49362e+06 ave 6.49362e+06 max 6.49362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493615 Ave neighs/atom = 811.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 409.515646248565, Press = -36.3308406244661 Setting up Verlet run ... Unit style : real Current step : 98000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -1610775.2 -69849.824 -1620123.9 -70255.222 392.08671 392.08671 47430.508 47430.508 -2183.8836 -2212.82 99000 -1610473.9 -69836.756 -1620056.9 -70252.314 401.91229 401.91229 47440.017 47440.017 -22389.004 -22685.658 Loop time of 2610.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 725.174 hours/ns, 0.383 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1703.1 | 1703.1 | 1703.1 | 0.0 | 65.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31008 | 0.31008 | 0.31008 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 907.14 | 907.14 | 907.14 | 0.0 | 34.75 Other | | 0.09426 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49177e+06 ave 6.49177e+06 max 6.49177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491766 Ave neighs/atom = 811.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 409.382091680049, Press = -29.7396584794456 Setting up Verlet run ... Unit style : real Current step : 99000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -1610473.9 -69836.756 -1620056.9 -70252.314 401.91229 401.91229 47440.017 47440.017 -22389.004 -22685.658 100000 -1610578 -69841.27 -1620046.2 -70251.853 397.10106 397.10106 47420.74 47420.74 36384.639 36866.735 Loop time of 2647.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 735.497 hours/ns, 0.378 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1730.6 | 1730.6 | 1730.6 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2931 | 0.2931 | 0.2931 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 916.77 | 916.77 | 916.77 | 0.0 | 34.62 Other | | 0.08093 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49124e+06 ave 6.49124e+06 max 6.49124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491235 Ave neighs/atom = 811.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 409.228905947776, Press = -38.3408737034039 Setting up Verlet run ... Unit style : real Current step : 100000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -1610578 -69841.27 -1620046.2 -70251.853 397.10106 397.10106 47420.74 47420.74 36384.639 36866.735 101000 -1610818.6 -69851.707 -1620268.8 -70261.505 396.34107 396.34107 47433.53 47433.53 14967.59 15165.911 Loop time of 2660.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.153 hours/ns, 0.376 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1736.5 | 1736.5 | 1736.5 | 0.0 | 65.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34829 | 0.34829 | 0.34829 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 924.04 | 924.04 | 924.04 | 0.0 | 34.73 Other | | 0.08162 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49322e+06 ave 6.49322e+06 max 6.49322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493224 Ave neighs/atom = 811.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 409.093713418056, Press = -39.8798929556542 Setting up Verlet run ... Unit style : real Current step : 101000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -1610818.6 -69851.707 -1620268.8 -70261.505 396.34107 396.34107 47433.53 47433.53 14967.59 15165.911 102000 -1610920.4 -69856.12 -1620252.2 -70260.784 391.37651 391.37651 47431.282 47431.282 -10012.016 -10144.675 Loop time of 2615.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 726.622 hours/ns, 0.382 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1713.3 | 1713.3 | 1713.3 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31074 | 0.31074 | 0.31074 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 902.14 | 902.14 | 902.14 | 0.0 | 34.49 Other | | 0.08189 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49161e+06 ave 6.49161e+06 max 6.49161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491614 Ave neighs/atom = 811.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 408.934480368315, Press = -52.7528622722441 Setting up Verlet run ... Unit style : real Current step : 102000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -1610920.4 -69856.12 -1620252.2 -70260.784 391.37651 391.37651 47431.282 47431.282 -10012.016 -10144.675 103000 -1610384.2 -69832.867 -1619998 -70249.762 403.20484 403.20484 47427.914 47427.914 6487.7835 6573.7466 Loop time of 2643.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 734.434 hours/ns, 0.378 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1725.3 | 1725.3 | 1725.3 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31163 | 0.31163 | 0.31163 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 918.31 | 918.31 | 918.31 | 0.0 | 34.73 Other | | 0.08127 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49145e+06 ave 6.49145e+06 max 6.49145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491451 Ave neighs/atom = 811.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 408.815642033653, Press = -38.4277796547941 Setting up Verlet run ... Unit style : real Current step : 103000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -1610384.2 -69832.867 -1619998 -70249.762 403.20484 403.20484 47427.914 47427.914 6487.7835 6573.7466 104000 -1610674.9 -69845.472 -1620103 -70254.313 395.41625 395.41625 47430.953 47430.953 -22914.695 -23218.315 Loop time of 2594.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 720.805 hours/ns, 0.385 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1695.5 | 1695.5 | 1695.5 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29413 | 0.29413 | 0.29413 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 899.05 | 899.05 | 899.05 | 0.0 | 34.65 Other | | 0.09558 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49234e+06 ave 6.49234e+06 max 6.49234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492338 Ave neighs/atom = 811.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 408.677694878812, Press = -26.0673949546929 Setting up Verlet run ... Unit style : real Current step : 104000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -1610674.9 -69845.472 -1620103 -70254.313 395.41625 395.41625 47430.953 47430.953 -22914.695 -23218.315 105000 -1610970.9 -69858.311 -1620395.4 -70266.995 395.2637 395.2637 47411.564 47411.564 24872.101 25201.656 Loop time of 2682.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.246 hours/ns, 0.373 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1748.9 | 1748.9 | 1748.9 | 0.0 | 65.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32666 | 0.32666 | 0.32666 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 933.61 | 933.61 | 933.61 | 0.0 | 34.80 Other | | 0.06817 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49193e+06 ave 6.49193e+06 max 6.49193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491932 Ave neighs/atom = 811.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 408.552167146345, Press = -27.6669343307801 Setting up Verlet run ... Unit style : real Current step : 105000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -1610970.9 -69858.311 -1620395.4 -70266.995 395.2637 395.2637 47411.564 47411.564 24872.101 25201.656 106000 -1610740.4 -69848.313 -1620282 -70262.076 400.17656 400.17656 47424.283 47424.283 1525.5027 1545.7157 Loop time of 2595.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 720.936 hours/ns, 0.385 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1694.9 | 1694.9 | 1694.9 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31128 | 0.31128 | 0.31128 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 900.09 | 900.09 | 900.09 | 0.0 | 34.68 Other | | 0.06832 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49446e+06 ave 6.49446e+06 max 6.49446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494458 Ave neighs/atom = 811.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 408.406431020139, Press = -13.0995978153428 Setting up Verlet run ... Unit style : real Current step : 106000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -1610740.4 -69848.313 -1620282 -70262.076 400.17656 400.17656 47424.283 47424.283 1525.5027 1545.7157 107000 -1610686.6 -69845.982 -1620116 -70254.877 395.46736 395.46736 47427.71 47427.71 5302.848 5373.1108 Loop time of 2709.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 752.631 hours/ns, 0.369 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1771.2 | 1771.2 | 1771.2 | 0.0 | 65.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30269 | 0.30269 | 0.30269 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 937.9 | 937.9 | 937.9 | 0.0 | 34.62 Other | | 0.1066 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49306e+06 ave 6.49306e+06 max 6.49306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493056 Ave neighs/atom = 811.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 408.276950691463, Press = -12.5543221504858 Setting up Verlet run ... Unit style : real Current step : 107000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -1610686.6 -69845.982 -1620116 -70254.877 395.46736 395.46736 47427.71 47427.71 5302.848 5373.1108 108000 -1610754.3 -69848.916 -1620122.3 -70255.151 392.89532 392.89532 47431.361 47431.361 -10982.133 -11127.646 Loop time of 2723.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 756.545 hours/ns, 0.367 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1778.7 | 1778.7 | 1778.7 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28651 | 0.28651 | 0.28651 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 944.52 | 944.52 | 944.52 | 0.0 | 34.68 Other | | 0.07475 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49286e+06 ave 6.49286e+06 max 6.49286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492859 Ave neighs/atom = 811.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 408.159932274179, Press = -7.62880828759333 Setting up Verlet run ... Unit style : real Current step : 108000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -1610754.3 -69848.916 -1620122.3 -70255.151 392.89532 392.89532 47431.361 47431.361 -10982.133 -11127.646 109000 -1610627.7 -69843.425 -1620264.1 -70261.3 404.15371 404.15371 47425.8 47425.8 27351.123 27713.525 Loop time of 2253.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 626.108 hours/ns, 0.444 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1473.6 | 1473.6 | 1473.6 | 0.0 | 65.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28158 | 0.28158 | 0.28158 | 0.0 | 0.01 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 780.03 | 780.03 | 780.03 | 0.0 | 34.61 Other | | 0.06757 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4925e+06 ave 6.4925e+06 max 6.4925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492503 Ave neighs/atom = 811.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 408.043390202739, Press = -3.44209770877933 Setting up Verlet run ... Unit style : real Current step : 109000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -1610627.7 -69843.425 -1620264.1 -70261.3 404.15371 404.15371 47425.8 47425.8 27351.123 27713.525 110000 -1610897.2 -69855.113 -1620204.7 -70258.726 390.35984 390.35984 47419.035 47419.035 34389.666 34845.329 Loop time of 2253.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 626.083 hours/ns, 0.444 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 | 1468.5 | 1468.5 | 1468.5 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25077 | 0.25077 | 0.25077 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 785.07 | 785.07 | 785.07 | 0.0 | 34.83 Other | | 0.06593 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49263e+06 ave 6.49263e+06 max 6.49263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492634 Ave neighs/atom = 811.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 407.912112844561, Press = -10.3705708444946 Setting up Verlet run ... Unit style : real Current step : 110000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -1610897.2 -69855.113 -1620204.7 -70258.726 390.35984 390.35984 47419.035 47419.035 34389.666 34845.329 111000 -1610461.7 -69836.227 -1619888 -70244.991 395.34061 395.34061 47430.624 47430.624 -30488.982 -30892.961 Loop time of 2263.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 628.624 hours/ns, 0.442 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 | 1478.9 | 1478.9 | 1478.9 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25744 | 0.25744 | 0.25744 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 783.77 | 783.77 | 783.77 | 0.0 | 34.63 Other | | 0.06722 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49365e+06 ave 6.49365e+06 max 6.49365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493651 Ave neighs/atom = 811.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 407.780218149615, Press = -17.6316009746972 Setting up Verlet run ... Unit style : real Current step : 111000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -1610461.7 -69836.227 -1619888 -70244.991 395.34061 395.34061 47430.624 47430.624 -30488.982 -30892.961 112000 -1610445.7 -69835.533 -1620023.1 -70250.852 401.68117 401.68117 47441.313 47441.313 -23132.039 -23438.539 Loop time of 2270.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 630.723 hours/ns, 0.440 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 | 1482.8 | 1482.8 | 1482.8 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25915 | 0.25915 | 0.25915 | 0.0 | 0.01 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 787.43 | 787.43 | 787.43 | 0.0 | 34.68 Other | | 0.06699 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49186e+06 ave 6.49186e+06 max 6.49186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491859 Ave neighs/atom = 811.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 407.678111588303, Press = -14.2168431437911 Setting up Verlet run ... Unit style : real Current step : 112000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -1610445.7 -69835.533 -1620023.1 -70250.852 401.68117 401.68117 47441.313 47441.313 -23132.039 -23438.539 113000 -1610899.8 -69855.227 -1620243.7 -70260.415 391.88208 391.88208 47418.806 47418.806 26079.525 26425.079 Loop time of 2280.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 633.368 hours/ns, 0.439 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1486.1 | 1486.1 | 1486.1 | 0.0 | 65.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25895 | 0.25895 | 0.25895 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 793.73 | 793.73 | 793.73 | 0.0 | 34.81 Other | | 0.06721 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49051e+06 ave 6.49051e+06 max 6.49051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490506 Ave neighs/atom = 811.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 407.550802823115, Press = -14.3232708447316 Setting up Verlet run ... Unit style : real Current step : 113000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -1610899.8 -69855.227 -1620243.7 -70260.415 391.88208 391.88208 47418.806 47418.806 26079.525 26425.079 114000 -1610694.4 -69846.317 -1620114.9 -70254.831 395.09889 395.09889 47418.869 47418.869 6704.3487 6793.1813 Loop time of 2314.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 642.951 hours/ns, 0.432 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1509.2 | 1509.2 | 1509.2 | 0.0 | 65.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2701 | 0.2701 | 0.2701 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 805.13 | 805.13 | 805.13 | 0.0 | 34.78 Other | | 0.06988 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49362e+06 ave 6.49362e+06 max 6.49362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493615 Ave neighs/atom = 811.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 407.423698267553, Press = -25.2698564075591 Setting up Verlet run ... Unit style : real Current step : 114000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -1610694.4 -69846.317 -1620114.9 -70254.831 395.09889 395.09889 47418.869 47418.869 6704.3487 6793.1813 115000 -1611177.5 -69867.268 -1620348.2 -70264.948 384.6211 384.6211 47435.992 47435.992 -21786.861 -22075.537 Loop time of 2304.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 640.137 hours/ns, 0.434 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1506 | 1506 | 1506 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2606 | 0.2606 | 0.2606 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 798.16 | 798.16 | 798.16 | 0.0 | 34.63 Other | | 0.068 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49298e+06 ave 6.49298e+06 max 6.49298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492975 Ave neighs/atom = 811.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 407.299485348201, Press = -21.5562321988355 Setting up Verlet run ... Unit style : real Current step : 115000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -1611177.5 -69867.268 -1620348.2 -70264.948 384.6211 384.6211 47435.992 47435.992 -21786.861 -22075.537 116000 -1610521.3 -69838.814 -1620181.5 -70257.72 405.1505 405.1505 47418.567 47418.567 6413.4934 6498.4722 Loop time of 2300 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 638.888 hours/ns, 0.435 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 | 1504.5 | 1504.5 | 1504.5 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26332 | 0.26332 | 0.26332 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 795.17 | 795.17 | 795.17 | 0.0 | 34.57 Other | | 0.06854 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4919e+06 ave 6.4919e+06 max 6.4919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491897 Ave neighs/atom = 811.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 407.179021315262, Press = -22.3306680201555 Setting up Verlet run ... Unit style : real Current step : 116000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -1610521.3 -69838.814 -1620181.5 -70257.72 405.1505 405.1505 47418.567 47418.567 6413.4935 6498.4722 117000 -1610563.2 -69840.629 -1619927.4 -70246.701 392.73712 392.73712 47434.963 47434.963 -10469.804 -10608.529 Loop time of 2308.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.127 hours/ns, 0.433 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 | 1508.5 | 1508.5 | 1508.5 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26354 | 0.26354 | 0.26354 | 0.0 | 0.01 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 799.21 | 799.21 | 799.21 | 0.0 | 34.63 Other | | 0.06931 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49308e+06 ave 6.49308e+06 max 6.49308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493083 Ave neighs/atom = 811.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 407.107815236418, Press = -24.2304238222557 Setting up Verlet run ... Unit style : real Current step : 117000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -1610563.2 -69840.629 -1619927.4 -70246.701 392.73712 392.73712 47434.963 47434.963 -10469.804 -10608.529 118000 -1610896.7 -69855.093 -1620326.8 -70264.021 395.50049 395.50049 47421.485 47421.485 5978.1897 6057.4007 Loop time of 2314.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 643.015 hours/ns, 0.432 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 | 1509.9 | 1509.9 | 1509.9 | 0.0 | 65.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27013 | 0.27013 | 0.27013 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 804.61 | 804.61 | 804.61 | 0.0 | 34.76 Other | | 0.06964 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49174e+06 ave 6.49174e+06 max 6.49174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491745 Ave neighs/atom = 811.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 407.005920159308, Press = -34.4109442631559 Setting up Verlet run ... Unit style : real Current step : 118000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -1610896.7 -69855.093 -1620326.8 -70264.021 395.50049 395.50049 47421.485 47421.485 5978.1897 6057.4007 119000 -1610597 -69842.094 -1620041.8 -70251.663 396.11992 396.11992 47446.143 47446.143 2900.3247 2938.754 Loop time of 2330.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 647.389 hours/ns, 0.429 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 | 1520.8 | 1520.8 | 1520.8 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26496 | 0.26496 | 0.26496 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 809.49 | 809.49 | 809.49 | 0.0 | 34.73 Other | | 0.06896 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49331e+06 ave 6.49331e+06 max 6.49331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493311 Ave neighs/atom = 811.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 406.900932453728, Press = -38.2845686207907 Setting up Verlet run ... Unit style : real Current step : 119000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -1610597 -69842.094 -1620041.8 -70251.663 396.11992 396.11992 47446.143 47446.143 2900.3247 2938.754 120000 -1610986.5 -69858.988 -1620470.3 -70270.242 397.74976 397.74976 47423.018 47423.018 20100.858 20367.195 Loop time of 2343.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.922 hours/ns, 0.427 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 | 1531.3 | 1531.3 | 1531.3 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26665 | 0.26665 | 0.26665 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 811.65 | 811.65 | 811.65 | 0.0 | 34.64 Other | | 0.06967 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48998e+06 ave 6.48998e+06 max 6.48998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489977 Ave neighs/atom = 811.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 406.802954448014, Press = -43.9119630242675 Setting up Verlet run ... Unit style : real Current step : 120000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -1610986.5 -69858.988 -1620470.3 -70270.242 397.74976 397.74976 47423.018 47423.018 20100.858 20367.195 121000 -1610339.1 -69830.912 -1619830.6 -70242.502 398.07481 398.07481 47429.088 47429.088 -7133.8806 -7228.4045 Loop time of 2351.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.323 hours/ns, 0.425 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 | 1534.1 | 1534.1 | 1534.1 | 0.0 | 65.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26152 | 0.26152 | 0.26152 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 817.56 | 817.56 | 817.56 | 0.0 | 34.76 Other | | 0.06836 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49307e+06 ave 6.49307e+06 max 6.49307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493074 Ave neighs/atom = 811.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 406.725200683968, Press = -37.6072912123149 Setting up Verlet run ... Unit style : real Current step : 121000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -1610339.1 -69830.912 -1619830.6 -70242.502 398.07481 398.07481 47429.088 47429.088 -7133.8806 -7228.4045 122000 -1610860 -69853.499 -1620176.2 -70257.49 390.72479 390.72479 47428.058 47428.058 -7783.3674 -7886.497 Loop time of 2352.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.544 hours/ns, 0.425 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 | 1532.7 | 1532.7 | 1532.7 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25895 | 0.25895 | 0.25895 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 819.73 | 819.73 | 819.73 | 0.0 | 34.84 Other | | 0.06783 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49293e+06 ave 6.49293e+06 max 6.49293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492932 Ave neighs/atom = 811.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 406.611686623366, Press = -35.7409923548397 Setting up Verlet run ... Unit style : real Current step : 122000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -1610860 -69853.499 -1620176.2 -70257.49 390.72479 390.72479 47428.058 47428.058 -7783.3674 -7886.497 123000 -1610681.9 -69845.779 -1620110.1 -70254.625 395.42025 395.42025 47424.465 47424.465 5517.6778 5590.787 Loop time of 2364.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.892 hours/ns, 0.423 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 | 1543.1 | 1543.1 | 1543.1 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27259 | 0.27259 | 0.27259 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 821.37 | 821.37 | 821.37 | 0.0 | 34.73 Other | | 0.07055 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49215e+06 ave 6.49215e+06 max 6.49215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492148 Ave neighs/atom = 811.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 406.51960944816, Press = -30.872121076659 Setting up Verlet run ... Unit style : real Current step : 123000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -1610681.9 -69845.779 -1620110.1 -70254.625 395.42025 395.42025 47424.465 47424.465 5517.6778 5590.787 124000 -1610955.9 -69857.661 -1620288.5 -70262.358 391.40819 391.40819 47418.599 47418.599 2189.2023 2218.2092 Loop time of 2375.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.772 hours/ns, 0.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1549.8 | 1549.8 | 1549.8 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27767 | 0.27767 | 0.27767 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 825 | 825 | 825 | 0.0 | 34.73 Other | | 0.07287 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49337e+06 ave 6.49337e+06 max 6.49337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493371 Ave neighs/atom = 811.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 406.41797944322, Press = -48.1830803342102 Setting up Verlet run ... Unit style : real Current step : 124000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -1610955.9 -69857.661 -1620288.5 -70262.358 391.40819 391.40819 47418.599 47418.599 2189.2023 2218.2092 125000 -1610634.5 -69843.721 -1620048.4 -70251.946 394.81996 394.81996 47431.682 47431.682 -6650.1623 -6738.277 Loop time of 2387.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.228 hours/ns, 0.419 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559 | 1559 | 1559 | 0.0 | 65.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2702 | 0.2702 | 0.2702 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 828.24 | 828.24 | 828.24 | 0.0 | 34.69 Other | | 0.07074 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4939e+06 ave 6.4939e+06 max 6.4939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493904 Ave neighs/atom = 811.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 406.31588896473, Press = -47.3187103949727 Setting up Verlet run ... Unit style : real Current step : 125000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -1610634.5 -69843.721 -1620048.4 -70251.946 394.81996 394.81996 47431.682 47431.682 -6650.1623 -6738.277 126000 -1610727.7 -69847.765 -1620123.4 -70255.201 394.0571 394.0571 47422.898 47422.898 821.07013 831.94931 Loop time of 2393.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.793 hours/ns, 0.418 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559.2 | 1559.2 | 1559.2 | 0.0 | 65.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26912 | 0.26912 | 0.26912 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 833.67 | 833.67 | 833.67 | 0.0 | 34.83 Other | | 0.07037 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49244e+06 ave 6.49244e+06 max 6.49244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492435 Ave neighs/atom = 811.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 406.219077830619, Press = -55.8911123003658 Setting up Verlet run ... Unit style : real Current step : 126000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -1610727.7 -69847.765 -1620123.4 -70255.201 394.0571 394.0571 47422.898 47422.898 821.07013 831.94931 127000 -1610836 -69852.46 -1620248.4 -70260.619 394.75675 394.75675 47435.252 47435.252 -22867.186 -23170.176 Loop time of 2399.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 666.657 hours/ns, 0.417 timesteps/s 99.7% e with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543 | 1543 | 1543 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27407 | 0.27407 | 0.27407 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 815.05 | 815.05 | 815.05 | 0.0 | 34.56 Other | | 0.07125 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49029e+06 ave 6.49029e+06 max 6.49029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490294 Ave neighs/atom = 811.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.722528924367, Press = 9.66282915898723 Setting up Verlet run ... Unit style : real Current step : 127000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -1614958.9 -70031.244 -1622515.3 -70358.92 316.91571 316.91571 47415.422 47415.422 22447.842 22745.275 128000 -1614865.6 -70027.2 -1622490.9 -70357.863 319.80461 319.80461 47421.005 47421.005 14484.796 14676.72 Loop time of 2361.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.023 hours/ns, 0.423 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1540 | 1540 | 1540 | 0.0 | 65.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26735 | 0.26735 | 0.26735 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 821.37 | 821.37 | 821.37 | 0.0 | 34.78 Other | | 0.07024 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49265e+06 ave 6.49265e+06 max 6.49265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492649 Ave neighs/atom = 811.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.629645591714, Press = 12.8810776991316 Setting up Verlet run ... Unit style : real Current step : 128000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -1614865.6 -70027.2 -1622490.9 -70357.863 319.80461 319.80461 47421.005 47421.005 14484.796 14676.72 129000 -1614923.7 -70029.717 -1622545.1 -70360.214 319.64464 319.64464 47434.984 47434.984 -6458.7253 -6544.3034 Loop time of 2366.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.293 hours/ns, 0.423 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1545.4 | 1545.4 | 1545.4 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26991 | 0.26991 | 0.26991 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 820.53 | 820.53 | 820.53 | 0.0 | 34.68 Other | | 0.07052 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49198e+06 ave 6.49198e+06 max 6.49198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491984 Ave neighs/atom = 811.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.532870779415, Press = 18.8503635258783 Setting up Verlet run ... Unit style : real Current step : 129000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -1614923.7 -70029.717 -1622545.1 -70360.214 319.64464 319.64464 47434.984 47434.984 -6458.7253 -6544.3034 130000 -1614422.7 -70007.992 -1622304.2 -70349.767 330.55157 330.55157 47416.996 47416.996 4249.1612 4305.4626 Loop time of 2365.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.968 hours/ns, 0.423 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 | 1548.2 | 1548.2 | 1548.2 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27443 | 0.27443 | 0.27443 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 816.56 | 816.56 | 816.56 | 0.0 | 34.53 Other | | 0.07157 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48956e+06 ave 6.48956e+06 max 6.48956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489561 Ave neighs/atom = 811.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.441155371136, Press = 15.0754781784078 Setting up Verlet run ... Unit style : real Current step : 130000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -1614422.7 -70007.992 -1622304.2 -70349.767 330.55157 330.55157 47416.996 47416.996 4249.1612 4305.4626 131000 -1614735 -70021.537 -1622361.8 -70352.267 319.86962 319.86962 47416.179 47416.179 15034.23 15233.433 Loop time of 2378.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.644 hours/ns, 0.420 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 | 1553.8 | 1553.8 | 1553.8 | 0.0 | 65.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27559 | 0.27559 | 0.27559 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 824.12 | 824.12 | 824.12 | 0.0 | 34.65 Other | | 0.07365 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49213e+06 ave 6.49213e+06 max 6.49213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492131 Ave neighs/atom = 811.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.350994383599, Press = 30.2037302495028 Setting up Verlet run ... Unit style : real Current step : 131000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -1614735 -70021.537 -1622361.8 -70352.267 319.86962 319.86962 47416.179 47416.179 15034.23 15233.433 132000 -1614856.3 -70026.798 -1622542.9 -70360.119 322.37647 322.37647 47426.672 47426.672 12178.858 12340.228 Loop time of 2388.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.343 hours/ns, 0.n time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1736 | 1736 | 1736 | 0.0 | 65.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32869 | 0.32869 | 0.32869 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 926.08 | 926.08 | 926.08 | 0.0 | 34.78 Other | | 0.09087 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49156e+06 ave 6.49156e+06 max 6.49156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491558 Ave neighs/atom = 811.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 380.864986000959, Press = 100.091712029239 Setting up Verlet run ... Unit style : real Current step : 132000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -1612141.3 -69909.063 -1620923 -70289.874 368.30631 368.30631 47431.443 47431.443 9457.2237 9582.5319 133000 -1611960 -69901.202 -1620706.8 -70280.499 366.84187 366.84187 47422.984 47422.984 -10224.165 -10359.636 Loop time of 2657.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 738.061 hours/ns, 0.376 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1738.9 | 1738.9 | 1738.9 | 0.0 | 65.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26653 | 0.26653 | 0.26653 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 917.76 | 917.76 | 917.76 | 0.0 | 34.54 Other | | 0.1076 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49178e+06 ave 6.49178e+06 max 6.49178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491782 Ave neighs/atom = 811.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 380.773210224041, Press = 103.881720932758 Setting up Verlet run ... Unit style : real Current step : 133000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -1611960 -69901.202 -1620706.8 -70280.499 366.84187 366.84187 47422.984 47422.984 -10224.165 -10359.636 134000 -1612153.8 -69909.606 -1620962.5 -70291.588 369.43839 369.43839 47427.001 47427.001 27708.546 28075.684 Loop time of 2644.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 734.602 hours/ns, 0.378 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1725.8 | 1725.8 | 1725.8 | 0.0 | 65.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28352 | 0.28352 | 0.28352 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 918.4 | 918.4 | 918.4 | 0.0 | 34.73 Other | | 0.08255 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49281e+06 ave 6.49281e+06 max 6.49281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492807 Ave neighs/atom = 811.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 380.669430003793, Press = 94.669184650216 Setting up Verlet run ... Unit style : real Current step : 134000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -1612153.8 -69909.606 -1620962.5 -70291.588 369.43839 369.43839 47427.001 47427.001 27708.546 28075.684 135000 -1612206.5 -69911.89 -1620990.5 -70292.8 368.40204 368.40204 47427.524 47427.524 -8193.7546 -8302.3218 Loop time of 2639.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 733.127 hours/ns, 0.379 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 | 1727.9 | 1727.9 | 1727.9 | 0.0 | 65.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29308 | 0.29308 | 0.29308 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 910.96 | 910.96 | 910.96 | 0.0 | 34.52 Other | | 0.08178 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491845 Ave neighs/atom = 811.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 380.568425072567, Press = 103.823355015474 Setting up Verlet run ... Unit style : real Current step : 135000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -1612206.5 -69911.89 -1620990.5 -70292.8 368.40204 368.40204 47427.524 47427.524 -8193.7546 -8302.3218 136000 -1612345.4 -69917.911 -1621089.1 -70297.074 366.7123 366.7123 47425.135 47425.135 15840.089 16049.97 Loop time of 2684.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.805 hours/ns, 0.372 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1751.9 | 1751.9 | 1751.9 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3313 | 0.3313 | 0.3313 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 932.59 | 932.59 | 932.59 | 0.0 | 34.73 Other | | 0.07298 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491841 Ave neighs/atom = 811.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 380.477430411466, Press = 104.272834770607 Setting up Verlet run ... Unit style : real Current step : 136000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -1612345.4 -69917.911 -1621089.1 -70297.074 366.7123 366.7123 47425.135 47425.135 15840.089 16049.97 137000 -1612168.4 -69910.238 -1620948.6 -70290.985 368.24427 368.24427 47440.439 47440.439 -7064.4899 -7158.0944 Loop time of 2417.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 671.553 hours/ns, 0.414 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1579.9 | 1579.9 | 1579.9 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28341 | 0.28341 | 0.28341 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 837.36 | 837.36 | 837.36 | 0.0 | 34.64 Other | | 0.0685 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49167e+06 ave 6.49167e+06 max 6.49167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491666 Ave neighs/atom = 811.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 380.377937164149, Press = 105.334878424607 Setting up Verlet run ... Unit style : real Current step : 137000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -1612168.4 -69910.238 -1620948.6 -70290.985 368.24427 368.24427 47440.439 47440.439 -7064.4899 -7158.0944 138000 -1612276.3 -69914.916 -1621129.8 -70298.841 371.31829 371.31829 47439.144 47439.144 -17980.207 -18218.445 Loop time of 2277.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 632.549 hours/ns, 0.439 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1485.1 | 1485.1 | 1485.1 | 0.0 | 65.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27467 | 0.27467 | 0.27467 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 791.74 | 791.74 | 791.74 | 0.0 | 34.77 Other | | 0.06993 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49015e+06 ave 6.49015e+06 max 6.49015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490154 Ave neighs/atom = 811.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 380.297932736375, Press = 99.3847711036709 Setting up Verlet run ... Unit style : real Current step : 138000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -1612276.3 -69914.916 -1621129.8 -70298.841 371.31829 371.31829 47439.144 47439.144 -17980.207 -18218.445 139000 -1611782 -69893.483 -1620795.4 -70284.341 378.02373 378.02373 47419.513 47419.513 23145.677 23452.357 Loop time of 2259.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 627.667 hours/ns, 0.443 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1476.8 | 1476.8 | 1476.8 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26669 | 0.26669 | 0.26669 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 782.48 | 782.48 | 782.48 | 0.0 | 34.63 Other | | 0.06953 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49059e+06 ave 6.49059e+06 max 6.49059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490586 Ave neighs/atom = 811.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 380.228865013445, Press = 96.3877850497255 Setting up Verlet run ... Unit style : real Current step : 139000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -1611782 -69893.483 -1620795.4 -70284.341 378.02373 378.02373 47419.513 47419.513 23145.677 23452.357 140000 -1611999.7 -69902.921 -1620910.3 -70289.321 373.71107 373.71107 47435.146 47435.146 -11695.989 -11850.961 Loop time of 2263.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 628.843 hours/ns, 0.442 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 | 1480.1 | 1480.1 | 1480.1 | 0.0 | 65.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26744 | 0.26744 | 0.26744 | 0.0 | 0.01 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 783.4 | 783.4 | 783.4 | 0.0 | 34.61 Other | | 0.06893 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49292e+06 ave 6.49292e+06 max 6.49292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492920 Ave neighs/atom = 811.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 380.159750030054, Press = 98.4080661262087 Setting up Verlet run ... Unit style : real Current step : 140000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -1611999.7 -69902.921 -1620910.3 -70289.321 373.71107 373.71107 47435.146 47435.146 -11695.989 -11850.961 141000 -1612067 -69905.841 -1620955.4 -70291.278 372.78048 372.78048 47443.92 47443.92 16877.585 17101.213 Loop time of 2286.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 635.125 hours/ns, 0.437 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1493.4 | 1493.4 | 1493.4 | 0.0 | 65.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26934 | 0.26934 | 0.26934 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 792.67 | 792.67 | 792.67 | 0.0 | 34.67 Other | | 0.06982 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49064e+06 ave 6.49064e+06 max 6.49064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490645 Ave neighs/atom = 811.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 380.087200833184, Press = 90.7731760535512 Setting up Verlet run ... Unit style : real Current step : 141000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -1612067 -69905.841 -1620955.4 -70291.278 372.78048 372.78048 47443.92 47443.92 16877.585 17101.213 142000 -1612244.7 -69913.545 -1620998.2 -70293.132 367.12304 367.12304 47418.155 47418.155 24537.324 24862.444 Loop time of 2284.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 634.533 hours/ns, 0.438 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1488.6 | 1488.6 | 1488.6 | 0.0 | 65.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25544 | 0.25544 | 0.25544 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 795.41 | 795.41 | 795.41 | 0.0 | 34.82 Other | | 0.06651 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48995e+06 ave 6.48995e+06 max 6.48995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489947 Ave neighs/atom = 811.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 380.033841128236, Press = 90.7772306195752 Setting up Verlet run ... Unit style : real Current step : 142000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -1612244.7 -69913.545 -1620998.2 -70293.132 367.12304 367.12304 47418.155 47418.155 24537.324 24862.444 143000 -1612030.1 -69904.241 -1620974.2 -70292.094 375.11644 375.11644 47426.401 47426.401 39881.053 40409.477 Loop time of 2292.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 636.813 hours/ns, 0.436 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 | 1498.6 | 1498.6 | 1498.6 | 0.0 | 65.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26065 | 0.26065 | 0.26065 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 793.59 | 793.59 | 793.59 | 0.0 | 34.62 Other | | 0.06767 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49319e+06 ave 6.49319e+06 max 6.49319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493189 Ave neighs/atom = 811.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 379.969840568111, Press = 96.3388775231487 Setting up Verlet run ... Unit style : real Current step : 143000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -1612030.1 -69904.241 -1620974.2 -70292.094 375.11644 375.11644 47426.401 47426.401 39881.053 40409.477 144000 -1611858.8 -69896.813 -1620749.5 -70282.351 372.87804 372.87804 47428.57 47428.57 -7390.582 -7488.5072 Loop time of 2300.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 639.038 hours/ns, 0.435 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 | 1501.7 | 1501.7 | 1501.7 | 0.0 | 65.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26335 | 0.26335 | 0.26335 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 798.49 | 798.49 | 798.49 | 0.0 | 34.71 Other | | 0.06941 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49162e+06 ave 6.49162e+06 max 6.49162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491615 Ave neighs/atom = 811.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 379.913507936949, Press = 86.2616417381393 Setting up Verlet run ... Unit style : real Current step : 144000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -1611858.8 -69896.813 -1620749.5 -70282.351 372.87804 372.87804 47428.57 47428.57 -7390.582 -7488.5072 145000 -1611944.7 -69900.536 -1620777.5 -70283.565 370.45155 370.45155 47428.008 47428.008 17327.952 17557.547 Loop time of 2309.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.640 hours/ns, 0.433 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 | 1507.5 | 1507.5 | 1507.5 | 0.0 | 65.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25892 | 0.25892 | 0.25892 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 802.12 | 802.12 | 802.12 | 0.0 | 34.73 Other | | 0.06838 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49196e+06 ave 6.49196e+06 max 6.49196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491960 Ave neighs/atom = 811.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 379.867360702384, Press = 82.5813120193228 Setting up Verlet run ... Unit style : real Current step : 145000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -1611944.7 -69900.536 -1620777.5 -70283.565 370.45155 370.45155 47428.008 47428.008 17327.952 17557.547 146000 -1612084.4 -69906.597 -1620844.6 -70286.475 367.4042 367.4042 47442.288 47442.288 -18065.703 -18305.073 Loop time of 2317.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 643.855 hours/ns, 0.431 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1509.8 | 1509.8 | 1509.8 | 0.0 | 65.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27185 | 0.27185 | 0.27185 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 807.73 | 807.73 | 807.73 | 0.0 | 34.85 Other | | 0.07018 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49171e+06 ave 6.49171e+06 max 6.49171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491710 Ave neighs/atom = 811.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 379.82832476487, Press = 79.0691672538753 Setting up Verlet run ... Unit style : real Current step : 146000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -1612084.4 -69906.597 -1620844.6 -70286.475 367.4042 367.4042 47442.288 47442.288 -18065.703 -18305.073 147000 -1612071.6 -69906.042 -1620961.5 -70291.541 372.84043 372.84043 47440.452 47440.452 -12076.535 -12236.549 Loop time of 2346.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.735 hours/ns, 0.426 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1528.4 | 1528.4 | 1528.4 | 0.0 | 65.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27585 | 0.27585 | 0.27585 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 817.46 | 817.46 | 817.46 | 0.0 | 34.84 Other | | 0.07315 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49053e+06 ave 6.49053e+06 max 6.49053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490527 Ave neighs/atom = 811.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 379.744605633246, Press = 79.4060335624141 Setting up Verlet run ... Unit style : real Current step : 147000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -1612071.6 -69906.042 -1620961.5 -70291.541 372.84043 372.84043 47440.452 47440.452 -12076.535 -12236.549 148000 -1612254.3 -69913.961 -1620954.3 -70291.232 364.88273 364.88273 47439.113 47439.113 -15601.476 -15808.196 Loop time of 2344.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.234 hours/ns, 0.427 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1528.6 | 1528.6 | 1528.6 | 0.0 | 65.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2737 | 0.2737 | 0.2737 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 815.52 | 815.52 | 815.52 | 0.0 | 34.79 Other | | 0.07019 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4908e+06 ave 6.4908e+06 max 6.4908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490796 Ave neighs/atom = 811.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 379.672733949629, Press = 82.2975886698944 Setting up Verlet run ... Unit style : real Current step : 148000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -1612254.3 -69913.961 -1620954.3 -70291.232 364.88273 364.88273 47439.113 47439.113 -15601.476 -15808.196 149000 -1612384.1 -69919.591 -1621104.1 -70297.728 365.72011 365.72011 47430.781 47430.781 -7817.3304 -7920.91 Loop time of 2342.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.784 hours/ns, 0.427 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 | 1524.9 | 1524.9 | 1524.9 | 0.0 | 65.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26733 | 0.26733 | 0.26733 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 817.6 | 817.6 | 817.6 | 0.0 | 34.90 Other | | 0.07046 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49037e+06 ave 6.49037e+06 max 6.49037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490369 Ave neighs/atom = 811.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 379.578434893786, Press = 80.2305575933743 Setting up Verlet run ... Unit style : real Current step : 149000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -1612384.1 -69919.591 -1621104.1 -70297.728 365.72011 365.72011 47430.781 47430.781 -7817.3304 -7920.91 150000 -1612195.3 -69911.405 -1620987.8 -70292.681 368.75679 368.75679 47427.615 47427.615 -2976.2819 -3015.7176 Loop time of 2353.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.736 hours/ns, 0.425 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1534.1 | 1534.1 | 1534.1 | 0.0 | 65.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26789 | 0.26789 | 0.26789 | 0.0 | 0.01 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 819 | 819 | 819 | 0.0 | 34.80 Other | | 0.0702 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49117e+06 ave 6.49117e+06 max 6.49117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491169 Ave neighs/atom = 811.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 379.498595531101, Press = 89.012031434738 Setting up Verlet run ... Unit style : real Current step : 150000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -1612195.3 -69911.405 -1620987.8 -70292.681 368.75679 368.75679 47427.615 47427.615 -2976.2819 -3015.7176 151000 -1612387.2 -69919.727 -1621128.7 -70298.795 366.62083 366.62083 47427.582 47427.582 18287.643 18529.954 Loop time of 2355.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 654.409 hours/ns, 0.424 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 | 1538.6 | 1538.6 | 1538.6 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26719 | 0.26719 | 0.26719 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 816.91 | 816.91 | 816.91 | 0.0 | 34.68 Other | | 0.07022 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491841 Ave neighs/atom = 811.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 379.414325674692, Press = 84.0445398574898 Setting up Verlet run ... Unit style : real Current step : 151000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -1612387.2 -69919.727 -1621128.7 -70298.795 366.62083 366.62083 47427.582 47427.582 18287.643 18529.954 152000 -1611972.5 -69901.742 -1620930.2 -70290.186 375.68838 375.68838 47426.664 47426.664 -8957.0887 -9075.7701 Loop time of 2358.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.234 hours/ns, 0.424 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 | 1543.4 | 1543.4 | 1543.4 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26982 | 0.26982 | 0.26982 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 815.15 | 815.15 | 815.15 | 0.0 | 34.56 Other | | 0.07077 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49203e+06 ave 6.49203e+06 max 6.49203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492033 Ave neighs/atom = 811.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 379.345511765156, Press = 80.1986384868466 Setting up Verlet run ... Unit style : real Current step : 152000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -1611972.5 -69901.742 -1620930.2 -70290.186 375.68838 375.68838 47426.664 47426.664 -8957.0887 -9075.7701 153000 -1611765.9 -69892.786 -1620618.4 -70276.663 371.27208 371.27208 47433.844 47433.844 -9725.0735 -9853.9307 Loop time of 2364.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.848 hours/ns, 0.423 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 | 1540.7 | 1540.7 | 1540.7 | 0.0 | 65.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27661 | 0.27661 | 0.27661 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 823.59 | 823.59 | 823.59 | 0.0 | 34.83 Other | | 0.07232 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4916e+06 ave 6.4916e+06 max 6.4916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491604 Ave neighs/atom = 811.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 379.324128993607, Press = 81.5834310717965 Setting up Verlet run ... Unit style : real Current step : 153000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -1611765.9 -69892.786 -1620618.4 -70276.663 371.27208 371.27208 47433.844 47433.844 -9725.0735 -9853.9307 154000 -1612363.5 -69918.7 -1621155.2 -70299.942 368.72288 368.72288 47432.394 47432.394 6691.231 6779.8898 Loop time of 2377.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.409 hours/ns, 0.421 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 | 1553.6 | 1553.6 | 1553.6 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26925 | 0.26925 | 0.26925 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 823.56 | 823.56 | 823.56 | 0.0 | 34.64 Other | | 0.07179 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49092e+06 ave 6.49092e+06 max 6.49092e+06 min Histogram: 1