LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.46435 5.46435 5.46435 Created orthogonal box = (0 0 0) to (54.6435 54.6435 54.6435) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.0308318 secs Initial system volume: 163160.93809183 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.44 | 5.44 | 5.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43137.912 -43137.912 -43399.657 -43399.657 253.15 253.15 163160.94 163160.94 1713.4696 1713.4696 1000 -42852.346 -42852.346 -43133.62 -43133.62 272.03768 272.03768 163683.67 163683.67 667.09739 667.09739 Loop time of 6894.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1915.016 hours/ns, 0.145 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 | 6893.5 | 6893.5 | 6893.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047955 | 0.047955 | 0.047955 | 0.0 | 0.00 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.4931 | 0.4931 | 0.4931 | 0.0 | 0.01 Other | | 0.03102 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -42852.346 -42852.346 -43133.62 -43133.62 272.03768 272.03768 163683.67 163683.67 667.09739 667.09739 2000 -42881.062 -42881.062 -43132.299 -43132.299 242.9867 242.9867 163795.02 163795.02 -382.08268 -382.08268 Loop time of 6885.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1912.645 hours/ns, 0.145 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 | 6884.8 | 6884.8 | 6884.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11061 | 0.11061 | 0.11061 | 0.0 | 0.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.54523 | 0.54523 | 0.54523 | 0.0 | 0.01 Other | | 0.05129 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534904 ave 534904 max 534904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534904 Ave neighs/atom = 66.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -42881.062 -42881.062 -43132.299 -43132.299 242.9867 242.9867 163795.02 163795.02 -382.08268 -382.08268 3000 -42867.075 -42867.075 -43127.636 -43127.636 252.00432 252.00432 163775.14 163775.14 -286.56104 -286.56104 Loop time of 7062.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 1961.887 hours/ns, 0.142 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 | 7062.1 | 7062.1 | 7062.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 0.00 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.55816 | 0.55816 | 0.55816 | 0.0 | 0.01 Other | | 0.07214 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531728 ave 531728 max 531728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531728 Ave neighs/atom = 66.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -42867.075 -42867.075 -43127.636 -43127.636 252.00432 252.00432 163775.14 163775.14 -286.56104 -286.56104 4000 -42874.01 -42874.01 -43135.999 -43135.999 253.38553 253.38553 163608.11 163608.11 692.61841 692.61841 Loop time of 7133.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 1981.430 hours/ns, 0.140 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7132.4 | 7132.4 | 7132.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11096 | 0.11096 | 0.11096 | 0.0 | 0.00 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.51847 | 0.51847 | 0.51847 | 0.0 | 0.01 Other | | 0.09244 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530612 ave 530612 max 530612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530612 Ave neighs/atom = 66.3265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -42874.01 -42874.01 -43135.999 -43135.999 253.38553 253.38553 163608.11 163608.11 692.61841 692.61841 5000 -42872.845 -42872.845 -43137.6 -43137.6 256.06183 256.06183 163597.02 163597.02 763.07262 763.07262 Loop time of 6931.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 1925.391 hours/ns, 0.144 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6930.7 | 6930.7 | 6930.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090518 | 0.090518 | 0.090518 | 0.0 | 0.00 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.48107 | 0.48107 | 0.48107 | 0.0 | 0.01 Other | | 0.09162 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533418 ave 533418 max 533418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533418 Ave neighs/atom = 66.6773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.230652345807, Press = 133.662039076049 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -42872.845 -42872.845 -43137.6 -43137.6 256.06183 256.06183 163597.02 163597.02 763.07262 763.07262 6000 -42870.491 -42870.491 -43135.221 -43135.221 256.03764 256.03764 163765.22 163765.22 -128.29867 -128.29867 Loop time of 6943.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 1928.692 hours/ns, 0.144 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6942.6 | 6942.6 | 6942.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079816 | 0.079816 | 0.079816 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.54574 | 0.54574 | 0.54574 | 0.0 | 0.01 Other | | 0.05146 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533680 ave 533680 max 533680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533680 Ave neighs/atom = 66.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84860641045, Press = 18.10495018448 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -42870.491 -42870.491 -43135.221 -43135.221 256.03764 256.03764 163765.22 163765.22 -128.29867 -128.29867 7000 -42875.811 -42875.811 -43138.955 -43138.955 254.50315 254.50315 163905.97 163905.97 -950.25465 -950.25465 Loop time of 6900.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1916.888 hours/ns, 0.145 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 | 6900.1 | 6900.1 | 6900.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063127 | 0.063127 | 0.063127 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.52437 | 0.52437 | 0.52437 | 0.0 | 0.01 Other | | 0.07145 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7214 ave 7214 max 7214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532458 ave 532458 max 532458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532458 Ave neighs/atom = 66.5572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.129797341558, Press = 1.60215400352741 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -42875.811 -42875.811 -43138.955 -43138.955 254.50315 254.50315 163905.97 163905.97 -950.25465 -950.25465 8000 -42868.32 -42868.32 -43127.739 -43127.739 250.90046 250.90046 163791.84 163791.84 -412.85924 -412.85924 Loop time of 6894.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1915.150 hours/ns, 0.145 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6893.9 | 6893.9 | 6893.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091249 | 0.091249 | 0.091249 | 0.0 | 0.00 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44896 | 0.44896 | 0.44896 | 0.0 | 0.01 Other | | 0.05147 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531956 ave 531956 max 531956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531956 Ave neighs/atom = 66.4945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.058262596941, Press = -4.0089005852649 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -42868.32 -42868.32 -43127.739 -43127.739 250.90046 250.90046 163791.84 163791.84 -412.85924 -412.85924 9000 -42875.778 -42875.778 -43132.943 -43132.943 248.72048 248.72048 163721.32 163721.32 -15.711064 -15.711064 Loop time of 6492.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1803.449 hours/ns, 0.154 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6491.8 | 6491.8 | 6491.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090837 | 0.090837 | 0.090837 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.51022 | 0.51022 | 0.51022 | 0.0 | 0.01 Other | | 0.03115 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531346 ave 531346 max 531346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531346 Ave neighs/atom = 66.4183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.096139262657, Press = -1.47736051792198 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -42875.778 -42875.778 -43132.943 -43132.943 248.72048 248.72048 163721.32 163721.32 -15.711064 -15.711064 10000 -42869.006 -42869.006 -43130.744 -43130.744 253.143 340.39094 340.39094 163940.7 163940.7 -35.933212 -35.933212 Loop time of 6098.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.014 ns/day, 1693.975 hours/ns, 0.164 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6097.6 | 6097.6 | 6097.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050306 | 0.050306 | 0.050306 | 0.0 | 0.00 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.55821 | 0.55821 | 0.55821 | 0.0 | 0.01 Other | | 0.07123 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524978 ave 524978 max 524978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524978 Ave neighs/atom = 65.6222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.103263135029, Press = -5.86691758158447 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -42697.901 -42697.901 -43049.849 -43049.849 340.39094 340.39094 163940.7 163940.7 -35.933212 -35.933212 11000 -42705.317 -42705.317 -43050.905 -43050.905 334.24034 334.24034 163779.78 163779.78 726.94028 726.94028 Loop time of 5680.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1577.997 hours/ns, 0.176 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5680.2 | 5680.2 | 5680.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090438 | 0.090438 | 0.090438 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.5029 | 0.5029 | 0.5029 | 0.0 | 0.01 Other | | 0.0315 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524772 ave 524772 max 524772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524772 Ave neighs/atom = 65.5965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433055937241, Press = -2.0422849669532 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -42705.317 -42705.317 -43050.905 -43050.905 334.24034 334.24034 163779.78 163779.78 726.94028 726.94028 12000 -42696.699 -42696.699 -43045.511 -43045.511 337.35826 337.35826 164092.14 164092.14 -860.52011 -860.52011 Loop time of 5638.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1566.311 hours/ns, 0.177 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5638.2 | 5638.2 | 5638.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080228 | 0.080228 | 0.080228 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.40843 | 0.40843 | 0.40843 | 0.0 | 0.01 Other | | 0.03132 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525948 ave 525948 max 525948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525948 Ave neighs/atom = 65.7435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426415869713, Press = -0.252466142221389 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -42696.699 -42696.699 -43045.511 -43045.511 337.35826 337.35826 164092.14 164092.14 -860.52011 -860.52011 13000 -42702.843 -42702.843 -43048.59 -43048.59 334.39354 334.39354 163917.41 163917.41 67.214103 67.214103 Loop time of 5659.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1571.981 hours/ns, 0.177 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5658.6 | 5658.6 | 5658.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049877 | 0.049877 | 0.049877 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.44145 | 0.44145 | 0.44145 | 0.0 | 0.01 Other | | 0.03165 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523980 ave 523980 max 523980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523980 Ave neighs/atom = 65.4975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.387339888255, Press = -5.32909838037625 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -42702.843 -42702.843 -43048.59 -43048.59 334.39354 334.39354 163917.41 163917.41 67.214103 67.214103 14000 -42707.881 -42707.881 -43051.808 -43051.808 332.63374 332.63374 163846.05 163846.05 411.96502 411.96502 Loop time of 5655.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1570.868 hours/ns, 0.177 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5654.5 | 5654.5 | 5654.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090019 | 0.090019 | 0.090019 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45627 | 0.45627 | 0.45627 | 0.0 | 0.01 Other | | 0.07119 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524886 ave 524886 max 524886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524886 Ave neighs/atom = 65.6107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381642482113, Press = -0.747545291602799 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etetal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -42830.285 -42830.285 -43114.255 -43114.255 274.64562 274.64562 163785.13 163785.13 -35.757572 -35.757572 15000 -42827.916 -42827.916 -43110.002 -43110.002 272.82304 272.82304 163777.43 163777.43 -30.619789 -30.619789 Loop time of 5664.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1573.540 hours/ns, 0.177 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5664.2 | 5664.2 | 5664.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04893 | 0.04893 | 0.04893 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.4982 | 0.4982 | 0.4982 | 0.0 | 0.01 Other | | 0.03127 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530692 ave 530692 max 530692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530692 Ave neighs/atom = 66.3365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503786414352, Press = -2.19607234849571 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -42827.916 -42827.916 -43110.002 -43110.002 272.82304 272.82304 163777.43 163777.43 -30.619789 -30.619789 16000 -42832.476 -42832.476 -43113.049 -43113.049 271.36042 271.36042 163788.73 163788.73 -79.403245 -79.403245 Loop time of 5673.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1575.878 hours/ns, 0.176 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5672.7 | 5672.7 | 5672.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049918 | 0.049918 | 0.049918 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40636 | 0.40636 | 0.40636 | 0.0 | 0.01 Other | | 0.03106 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530558 ave 530558 max 530558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530558 Ave neighs/atom = 66.3197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559552423772, Press = -2.14091562966036 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -42832.476 -42832.476 -43113.049 -43113.049 271.36042 271.36042 163788.73 163788.73 -79.403245 -79.403245 17000 -42833.445 -42833.445 -43115.685 -43115.685 272.9718 272.9718 163837.17 163837.17 -227.30431 -227.30431 Loop time of 5686.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1579.623 hours/ns, 0.176 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5686.1 | 5686.1 | 5686.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071084 | 0.071084 | 0.071084 | 0.0 | 0.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.41745 | 0.41745 | 0.41745 | 0.0 | 0.01 Other | | 0.03135 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530642 ave 530642 max 530642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530642 Ave neighs/atom = 66.3303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526884611317, Press = -2.27327580054144 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -42833.445 -42833.445 -43115.685 -43115.685 272.9718 272.9718 163837.17 163837.17 -227.30431 -227.30431 18000 -42828.631 -42828.631 -43113.881 -43113.881 275.88328 275.88328 163903.82 163903.82 -711.30575 -711.30575 Loop time of 5683.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1578.728 hours/ns, 0.176 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5682.8 | 5682.8 | 5682.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10989 | 0.10989 | 0.10989 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.44597 | 0.44597 | 0.44597 | 0.0 | 0.01 Other | | 0.03156 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7262 ave 7262 max 7262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530238 ave 530238 max 530238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530238 Ave neighs/atom = 66.2798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392785067235, Press = -2.21204613642942 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -42828.631 -42828.631 -43113.881 -43113.881 275.88328 275.88328 163903.82 163903.82 -711.30575 -711.30575 19000 -42833.724 -42833.724 -43117.588 -43117.588 274.54269 274.54269 163908.32 163908.32 -651.30098 -651.30098 Loop time of 5737.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1593.845 hours/ns, 0.174 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5737.4 | 5737.4 | 5737.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0505 | 0.0505 | 0.0505 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.38086 | 0.38086 | 0.38086 | 0.0 | 0.01 Other | | 0.03151 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7231 ave 7231 max 7231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529654 ave 529654 max 529654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529654 Ave neighs/atom = 66.2067 Neighbor list builds ilds = 0 Dangerous builds = 0 flag: Temp = 333.727817249599, Press = -1.19564726960488 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -42701.486 -42701.486 -43049.472 -43049.472 336.55873 336.55873 163950.94 163950.94 -295.43647 -295.43647 20000 -42710.517 -42710.517 -43050.306 -43050.306 328.63096 328.63096 163926.97 163926.97 -121.66992 -121.66992 Loop time of 6631.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1842.173 hours/ns, 0.151 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6631.3 | 6631.3 | 6631.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069683 | 0.069683 | 0.069683 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36741 | 0.36741 | 0.36741 | 0.0 | 0.01 Other | | 0.06115 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524606 ave 524606 max 524606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524606 Ave neighs/atom = 65.5757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.652845237204, Press = -1.77299140423681 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -42710.517 -42710.517 -43050.306 -43050.306 328.63096 328.63096 163926.97 163926.97 -121.66992 -121.66992 21000 -42699.699 -42699.699 -43042.921 -43042.921 331.95181 331.95181 163797.94 163797.94 592.55796 592.55796 Loop time of 7307.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 2029.752 hours/ns, 0.137 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7306.4 | 7306.4 | 7306.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10418 | 0.10418 | 0.10418 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.61706 | 0.61706 | 0.61706 | 0.0 | 0.01 Other | | 0.03122 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524548 ave 524548 max 524548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524548 Ave neighs/atom = 65.5685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.569901688205, Press = -1.21772175406329 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -42699.699 -42699.699 -43042.921 -43042.921 331.95181 331.95181 163797.94 163797.94 592.55796 592.55796 22000 -42708.201 -42708.201 -43045.45 -43045.45 326.17539 326.17539 164015.65 164015.65 -520.86762 -520.86762 Loop time of 6907.32 on 1 procs for 1000 steps with 8000 atoms Performan013 ns/day, 1912.793 hours/ns, 0.145 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 | 6885.4 | 6885.4 | 6885.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08965 | 0.08965 | 0.08965 | 0.0 | 0.00 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.52721 | 0.52721 | 0.52721 | 0.0 | 0.01 Other | | 0.05147 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529724 ave 529724 max 529724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529724 Ave neighs/atom = 66.2155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186601263815, Press = -1.01224051596309 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -42835.898 -42835.898 -43115.288 -43115.288 270.21566 270.21566 163775.04 163775.04 -34.945432 -34.945432 23000 -42826.673 -42826.673 -43111.135 -43111.135 275.1208 275.1208 163801.67 163801.67 0.55742691 0.55742691 Loop time of 6880.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1911.332 hours/ns, 0.145 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6880.2 | 6880.2 | 6880.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14493 | 0.14493 | 0.14493 | 0.0 | 0.00 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.39186 | 0.39186 | 0.39186 | 0.0 | 0.01 Other | | 0.07104 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530624 ave 530624 max 530624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530624 Ave neighs/atom = 66.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.145009429395, Press = -1.12324856117994 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -42826.673 -42826.673 -43111.135 -43111.135 275.1208 275.1208 163801.67 163801.67 0.55742691 0.55742691 24000 -42833.315 -42833.315 -43113.622 -43113.622 271.10264 271.10264 163795.23 163795.23 -30.649284 -30.649284 Loop time of 6836.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1899.106 hours/ns, 0.146 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6836.2 | 6836.2 | 6836.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070203 | 0.070203 | 0.070203 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.47842 | 0.47842 | 0.47842 | 0.0 | 0.01 Other | | 0.03109 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530968 ave 530968 max 530968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530968 Ave neighs/atom = 66.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.076417519223, Press = -0.887140726876752 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -42833.315 -42833.315 -43113.622 -43113.622 271.10264 271.10264 163795.23 163795.23 -30.649284 -30.649284 25000 -42829.773 -42829.773 -43110.737 -43110.737 271.73745 271.73745 163765.23 163765.23 90.752426 90.752426 Loop time of 6167.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.014 ns/day, 1713.083 hours/ns, 0.162 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6166.6 | 6166.6 | 6166.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099966 | 0.099966 | 0.099966 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.36787 | 0.36787 | 0.36787 | 0.0 | 0.01 Other | | 0.05109 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530858 ave 530858 max 530858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530858 Ave neighs/atom = 66.3572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.075117919655, Press = -0.30371775161733 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -42829.773 -42829.773 -43110.737 -43110.737 271.73745 271.73745 163765.23 163765.23 90.752426 90.752426 26000 -42834.308 -42834.308 -43114.228 -43114.228 270.72863 270.72863 163706.39 163706.39 355.24704 355.24704 Loop time of 5564.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.016 ns/day, 1545.758 hours/ns, 0.180 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5564.2 | 5564.2 | 5564.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058706 | 0.058706 | 0.058706 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39643 | 0.39643 | 0.39643 | 0.0 | 0.01 Other | | 0.05077 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530644 ave 530644 max 530644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530644 Ave neighs/atom = 66.3305 Neighbor list builds = 0 Dangerous builds = 0 163777.765000106 LAMMPS calculation completed 51264005494204 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -42696.501 -42696.501 -43042.107 -43042.107 334.25709 334.25709 163765.22 163765.22 789.25838 789.25838 27000 -42704.924 -42704.924 -43052.372 -43052.372 336.03877 336.03877 163932.38 163932.38 -80.395118 -80.395118 Loop time of 4820.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1338.949 hours/ns, 0.207 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 | 4819.7 | 4819.7 | 4819.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069511 | 0.069511 | 0.069511 | 0.0 | 0.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.4059 | 0.4059 | 0.4059 | 0.0 | 0.01 Other | | 0.0511 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525144 ave 525144 max 525144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525144 Ave neighs/atom = 65.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493092432337, Press = -0.381124289499221 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -42704.924 -42704.924 -43052.372 -43052.372 336.03877 336.03877 163932.38 163932.38 -80.395118 -80.395118 28000 -42701.966 -42701.966 -43044.084 -43044.084 330.88349 330.88349 163929.26 163929.26 -107.73493 -107.73493 Loop time of 4846.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1346.341 hours/ns, 0.206 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 | 4846.4 | 4846.4 | 4846.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049327 | 0.049327 | 0.049327 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.37538 | 0.37538 | 0.37538 | 0.0 | 0.01 Other | | 0.031 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524692 ave 524692 max 524692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524692 Ave neighs/atom = 65.5865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.449300838894, Press = -1.52049644250497 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -42701.966 -42701.966 -43044.084 -43044.084 330.88349 330.88349 163929.26 163929.26 -107.73493 -107.73493 29000 -42704.037 -42704.037 -43050.055 -43050.055 334.65596 334.65596 163847.24 163847.24 325.87882 325.87882 Loop time of 4841.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1344.964 hours/ns, 0.207 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 | 4841.4 | 4841.4 | 4841.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049889 | 0.049889 | 0.049889 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3586 | 0.3586 | 0.3586 | 0.0 | 0.01 Other | | 0.05146 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524356 ave 524356 max 524356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524356 Ave neighs/atom = 65.5445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482520285466, Press = -0.4154577242374 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -42704.037 -42704.037 -43050.055 -43050.055 334.65596 334.65596 163847.24 163847.24 325.87882 325.87882 30000 -42694.488 -42694.488 -43037.658 -43037.658 331.90188 331.90188 164058.01 164058.01 -712.28827 -712.28827 Loop time of 5013.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.017 ns/day, 1392.519 hours/ns, 0.199 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 | 5012.6 | 5012.6 | 5012.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051008 | 0.051008 | 0.051008 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.34359 | 0.34359 | 0.34359 | 0.0 | 0.01 Other | | 0.03195 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7247 ave 7247 max 7247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525146 ave 525146 max 525146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525146 Ave neighs/atom = 65.6432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50188855804, Press = -0.822759449498308 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -42694.488 -42694.488 -43037.658 -43037.658 331.90188 331.90188 164058.01 164058.01 -712.28827 -712.28827 31000 -42706.6 -42706.6 -43049.341 -43049.341 331.48683 331.48683 163773.17 163773.17 644.50476 644.50476 Loop time of 4848.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1346.847 hours/ns, 0.206 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 | 4848.2 | 4848.2 | 4848.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069057 | 0.069057 | 0.069057 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37596 | 0.37596 | 0.37596 | 0.0 | 0.01 Other | | 0.03095 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 522920 ave 522920 max 522920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522920 Ave neighs/atom = 65.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533692352282, Press = -1.93445149346066 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -42706.6 -42706.6 -43049.341 -43049.341 331.48683 331.48683 163773.17 163773.17 644.50476 644.50476 32000 -42696.085 -42696.085 -43043.28 -43043.28 335.79412 335.79412 163915.77 163915.77 -72.676023 -72.676023 Loop time of 4842.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1345.009 hours/ns, 0.207 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 | 4841.5 | 4841.5 | 4841.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051496 | 0.051496 | 0.051496 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.4106 | 0.4106 | 0.4106 | 0.0 | 0.01 Other | | 0.03133 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525228 ave 525228 max 525228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525228 Ave neighs/atom = 65.6535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561193383403, Press = 0.32768111202885 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -42696.085 -42696.085 -43043.28 -43043.28 335.79412 335.79412 163915.77 163915.77 -72.676023 -72.676023 33000 -42704.591 -42704.591 -43052.563 -43052.563 336.54496 336.54496 163992.39 163992.39 -424.02926 -424.02926 Loop time of 4896.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1360.020 hours/ns, 0.204 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 | 4895.6 | 4895.6 | 4895.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050722 | 0.050722 | 0.050722 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3415 | 0.3415 | 0.3415 | 0.0 | 0.01 Other | | 0.07217 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524158 ave 524158 max 524158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524158 Ave neighs/atom = 65.5198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.56956733201, Press = -1.36975506028467 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -42704.591 -42704.591 -43052.563 -43052.563 336.54496 336.54496 163992.39 163992.39 -424.02926 -424.02926 34000 -42696.135 -42696.135 -43042.665 -43042.665 335.15155 335.15155 163779.32 163779.32 767.21263 767.21263 Loop time of 4841.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1344.743 hours/ns, 0.207 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 | 4840.6 | 4840.6 | 4840.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050147 | 0.050147 | 0.050147 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37704 | 0.37704 | 0.37704 | 0.0 | 0.01 Other | | 0.06133 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524586 ave 524586 max 524586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524586 Ave neighs/atom = 65.5733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.600705132628, Press = -0.707057746932775 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -42696.135 -42696.135 -43042.665 -43042.665 335.15155 335.15155 163779.32 163779.32 767.21263 767.21263 35000 -42701.386 -42701.386 -43048.926 -43048.926 336.12798 336.12798 163978.43 163978.43 -351.34739 -351.34739 Loop time of 4830.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.018 ns/day, 1341.884 hours/ns, 0.207 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 | 4830.3 | 4830.3 | 4830.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050846 | 0.050846 | 0.050846 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.39956 | 0.39956 | 0.39956 | 0.0 | 0.01 Other | | 0.03144 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525102 ave 525102 max 525102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525102 Ave neighs/atom = 65.6377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577100693292, Press = -0.0995232011026571 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -42701.386 -42701.386 -43048.926 -43048.926 336.12798 336.12798 163978.43 163978.43 -351.34739 -351.34739 36000 -42709.244 -42709.244 -43048.606 -43048.606 328.21775 328.21775 163928.62 163928.62 -58.779471 -58.779471 Loop time of 5555.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.016 ns/day, 1543.242 hours/ns, 0.180 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5555.1 | 5555.1 | 5555.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07006 | 0.07006 | 0.07006 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.42117 | 0.42117 | 0.42117 | 0.0 | 0.01 Other | | 0.0314 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524632 ave 524632 max 524632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524632 Ave neighs/atom = 65.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.528960172147, Press = -0.881610251336216 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -42709.244 -42709.244 -43048.606 -43048.606 328.21775 328.21775 163928.62 163928.62 -58.779471 -58.779471 37000 -42699.535 -42699.535 -43044.944 -43044.944 334.06719 334.06719 163895.6 163895.6 98.912978 98.912978 Loop time of 6449.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1791.461 hours/ns, 0.155 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6448.6 | 6448.6 | 6448.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12014 | 0.12014 | 0.12014 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.48726 | 0.48726 | 0.48726 | 0.0 | 0.01 Other | | 0.03141 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524862 ave 524862 max 524862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524862 Ave neighs/atom = 65.6077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489068108459, Press = -0.687481236734962 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -42699.535 -42699.535 -43044.944 -43044.944 334.06719 334.06719 163895.6 163895.6 98.912978 98.912978 38000 -42709.893 -42709.893 -43053.405 -43053.405 332.23255 332.23255 163958.76 163958.76 -265.76138 -265.76138 Loop time of 6257.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.014 ns/day, 1738.256 hours/ns, 0.160 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6257.2 | 6257.2 | 6257.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070031 | 0.070031 | 0.070031 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42941 | 0.42941 | 0.42941 | 0.0 | 0.01 Other | | 0.03142 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524738 ave 524738 max 524738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524738 Ave neighs/atom = 65.5923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454214981316, Press = -0.559857589996487 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -42709.893 -42709.893 -43053.405 -43053.405 332.23255 332.23255 163958.76 163958.76 -265.76138 -265.76138 39000 -42701.318 -42701.318 -43048.712 -43048.712 335.98639 335.98639 163941.66 163941.66 -56.574257 -56.574257 Loop time of 5876.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1632.312 hours/ns, 0.170 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5875.8 | 5875.8 | 5875.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08627 | 0.08627 | 0.08627 | 0.0 | 0.00 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.3766 | 0.3766 | 0.3766 | 0.0 | 0.01 Other | | 0.03132 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524690 ave 524690 max 524690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524690 Ave neighs/atom = 65.5863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418193455561, Press = -0.769008064944223 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -42701.318 -42701.318 -43048.712 -43048.712 335.98639 335.98639 163941.66 163941.66 -56.574257 -56.574257 40000 -42700.788 -42700.788 -43044.419 -43044.419 332.34664 332.34664 163847.6 163847.6 297.9479 297.9479 Loop time of 5662.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1572.988 hours/ns, 0.177 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5662.3 | 5662.3 | 5662.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050228 | 0.050228 | 0.050228 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33916 | 0.33916 | 0.33916 | 0.0 | 0.01 Other | | 0.05151 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524644 ave 524644 max 524644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524644 Ave neighs/atom = 65.5805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393506189142, Press = -0.387082752088377 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -42700.788 -42700.788 -43044.419 -43044.419 332.34664 332.34664 163847.6 163847.6 297.9479 297.9479 41000 -42705.502 -42705.502 -43048.472 -43048.472 331.7078 331.7078 164091.06 164091.06 -950.42922 -950.42922 Loop time of 5657.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1571.420 hours/ns, 0.177 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5656.6 | 5656.6 | 5656.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073054 | 0.073054 | 0.073054 | 0.0 | 0.00 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43882 | 0.43882 | 0.43882 | 0.0 | 0.01 Other | | 0.03151 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525018 ave 525018 max 525018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525018 Ave neighs/atom = 65.6273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418453395354, Press = -0.572778759384953 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -42705.502 -42705.502 -43048.472 -43048.472 331.7078 331.7078 164091.06 164091.06 -950.42922 -950.42922 42000 -42696.947 -42696.947 -43040.442 -43040.442 332.21558 332.21558 163786.72 163786.72 720.28427 720.28427 Loop time of 5671.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1575.404 hours/ns, 0.176 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5670.9 | 5670.9 | 5670.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060528 | 0.060528 | 0.060528 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41777 | 0.41777 | 0.41777 | 0.0 | 0.01 Other | | 0.05137 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7300 ave 7300 max 7300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523768 ave 523768 max 523768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523768 Ave neighs/atom = 65.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443575205259, Press = -0.997576022162085 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -42696.947 -42696.947 -43040.442 -43040.442 332.21558 332.21558 163786.72 163786.72 720.28427 720.28427 43000 -42702.732 -42702.732 -43048.602 -43048.602 334.51308 334.51308 163909.01 163909.01 -12.482242 -12.482242 Loop time of 5657.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1571.633 hours/ns, 0.177 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5657.4 | 5657.4 | 5657.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070277 | 0.070277 | 0.070277 | 0.0 | 0.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.39817 | 0.39817 | 0.39817 | 0.0 | 0.01 Other | | 0.03142 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7271 ave 7271 max 7271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525478 ave 525478 max 525478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525478 Ave neighs/atom = 65.6847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487325212219, Press = -0.09346795217092 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -42702.732 -42702.732 -43048.602 -43048.602 334.51308 334.51308 163909.01 163909.01 -12.482242 -12.482242 44000 -42699.271 -42699.271 -43044.518 -43044.518 333.91015 333.91015 163978.3 163978.3 -423.48139 -423.48139 Loop time of 5444.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.016 ns/day, 1512.486 hours/ns, 0.184 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5444.4 | 5444.4 | 5444.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049836 | 0.049836 | 0.049836 | 0.0 | 0.00 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.4517 | 0.4517 | 0.4517 | 0.0 | 0.01 Other | | 0.05156 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524886 ave 524886 max 524886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524886 Ave neighs/atom = 65.6107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.483150375423, Press = -0.59618319254506 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -42699.271 -42699.271 -43044.518 -43044.518 333.91015 333.91015 163978.3 163978.3 -423.48139 -423.48139 45000 -42713.713 -42713.713 -43057.114 -43057.114 332.12483 332.12483 163857.8 163857.8 184.39751 184.39751 Loop time of 5266.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.016 ns/day, 1463.005 hours/ns, 0.190 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5266.3 | 5266.3 | 5266.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08999 | 0.08999 | 0.08999 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39243 | 0.39243 | 0.39243 | 0.0 | 0.01 Other | | 0.03136 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523632 ave 523632 max 523632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523632 Ave neighs/atom = 65.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.462140518132, Press = -0.441067910727376 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -42713.713 -42713.713 -43057.114 -43057.114 332.12483 332.12483 163857.8 163857.8 184.39751 184.39751 46000 -42701.356 -42701.356 -43049.752 -43049.752 336.9558 336.9558 163963.55 163963.55 -249.54464 -249.54464 Loop time of 5144.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.017 ns/day, 1429.062 hours/ns, 0.194 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5144.2 | 5144.2 | 5144.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050585 | 0.050585 | 0.050585 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29954 | 0.29954 | 0.29954 | 0.0 | 0.01 Other | | 0.05143 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7261 ave 7261 max 7261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525556 ave 525556 max 525556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525556 Ave neighs/atom = 65.6945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4226667295, Press = -0.42634776482297 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -42701.356 -42701.356 -43049.752 -43049.752 336.9558 336.9558 163963.55 163963.55 -249.54464 -249.54464 47000 -42704.868 -42704.868 -43048.357 -43048.357 332.20943 332.20943 163914.34 163914.34 -58.625686 -58.625686 Loop time of 4655.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.019 ns/day, 1293.213 hours/ns, 0.215 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4655.2 | 4655.2 | 4655.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050264 | 0.050264 | 0.050264 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.2978 | 0.2978 | 0.2978 | 0.0 | 0.01 Other | | 0.03137 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524556 ave 524556 max 524556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524556 Ave neighs/atom = 65.5695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398781363679, Press = -0.614799387795177 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -42704.868 -42704.868 -43048.357 -43048.357 332.20943 332.20943 163914.34 163914.34 -58.625686 -58.625686 48000 -42701.044 -42701.044 -43046.88 -43046.88 334.48035 334.48035 163922.83 163922.83 23.477952 23.477952 Loop time of 4432.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.019 ns/day, 1231.251 hours/ns, 0.226 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4432.1 | 4432.1 | 4432.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049919 | 0.049919 | 0.049919 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34789 | 0.34789 | 0.34789 | 0.0 | 0.01 Other | | 0.04162 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7252 ave 7252 max 7252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524820 ave 524820 max 524820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524820 Ave neighs/atom = 65.6025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.394603811592, Press = -0.264421260063765 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -42701.044 -42701.044 -43046.88 -43046.88 334.48035 334.48035 163922.83 163922.83 23.477952 23.477952 49000 -42701.914 -42701.914 -43041.766 -43041.766 328.69284 328.69284 163977.28 163977.28 -234.13487 -234.13487 Loop time of 4546.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.019 ns/day, 1262.801 hours/ns, 0.220 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4545.7 | 4545.7 | 4545.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05015 | 0.05015 | 0.05015 | 0.0 | 0.00 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.31734 | 0.31734 | 0.31734 | 0.0 | 0.01 Other | | 0.05133 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525286 ave 525286 max 525286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525286 Ave neighs/atom = 65.6607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363385822021, Press = -0.75499768608284 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -42701.914 -42701.914 -43041.766 -43041.766 328.69284 328.69284 163977.28 163977.28 -234.13487 -234.13487 50000 -42711.46 -42711.46 -43051.424 -43051.424 328.79997 328.79997 163805.99 163805.99 573.77723 573.77723 Loop time of 8101.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.011 ns/day, 2250.393 hours/ns, 0.123 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8100.6 | 8100.6 | 8100.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16694 | 0.16694 | 0.16694 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.60553 | 0.60553 | 0.60553 | 0.0 | 0.01 Other | | 0.09123 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524390 ave 524390 max 524390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524390 Ave neighs/atom = 65.5487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.335254061987, Press = -0.304339430731753 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -42711.46 -42711.46 -43051.424 -43051.424 328.79997 328.79997 163805.99 163805.99 573.77723 573.77723 51000 -42700.835 -42700.835 -43048.932 -43048.932 336.66667 336.66667 164090.4 164090.4 -942.23308 -942.23308 Loop time of 7883.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.011 ns/day, 2189.983 hours/ns, 0.127 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7883.2 | 7883.2 | 7883.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091311 | 0.091311 | 0.091311 | 0.0 | 0.00 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.59899 | 0.59899 | 0.59899 | 0.0 | 0.01 Other | | 0.07145 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7283 ave 7283 max 7283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525706 ave 525706 max 525706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525706 Ave neighs/atom = 65.7133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30604804965, Press = -0.390112676497728 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -42700.835 -42700.835 -43048.932 -43048.932 336.66667 336.66667 164090.4 164090.4 -942.23308 -942.23308 52000 -42710.566 -42710.566 -43060.581 -43060.581 338.52206 338.52206 163853.94 163853.94 337.38216 337.38216 Loop time of 7472.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.012 ns/day, 2075.683 hours/ns, 0.134 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7471.8 | 7471.8 | 7471.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070011 | 0.070011 | 0.070011 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.54773 | 0.54773 | 0.54773 | 0.0 | 0.01 Other | | 0.03148 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524002 ave 524002 max 524002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524002 Ave neighs/atom = 65.5002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274249929796, Press = -0.861359191545444 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -42710.566 -42710.566 -43060.581 -43060.581 338.52206 338.52206 163853.94 163853.94 337.38216 337.38216 53000 -42706.647 -42706.647 -43049.65 -43049.65 331.73962 331.73962 163881.97 163881.97 197.50433 197.50433 Loop time of 6469.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.013 ns/day, 1797.163 hours/ns, 0.155 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6469.1 | 6469.1 | 6469.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.00 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45652 | 0.45652 | 0.45652 | 0.0 | 0.01 Other | | 0.07117 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7275 ave 7275 max 7275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526314 ave 526314 max 526314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526314 Ave neighs/atom = 65.7892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272863927434, Press = -0.324550701111968 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -42706.647 -42706.647 -43049.65 -43049.65 331.73962 331.73962 163881.97 163881.97 197.50433 197.50433 54000 -42699.424 -42699.424 -43049.275 -43049.275 338.36299 338.36299 163953.57 163953.57 -180.79381 -180.79381 Loop time of 5692.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.015 ns/day, 1581.251 hours/ns, 0.176 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5692 | 5692 | 5692 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050578 | 0.050578 | 0.050578 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.39723 | 0.39723 | 0.39723 | 0.0 | 0.01 Other | | 0.07132 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7247 ave 7247 max 7247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525228 ave 525228 max 525228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525228 Ave neighs/atom = 65.6535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.255034763737, Press = -0.573343546070598 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -42699.424 -42699.424 -43049.275 -43049.275 338.36299 338.36299 163953.57 163953.57 -180.79381 -180.79381 55000 -42704.279 -42704.279 -43047.937 -43047.937 332.373 332.373 163873.34 163873.34 200.64678 200.64678 Loop time of 4465.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.019 ns/day, 1240.444 hours/ns, 0.224 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4465.2 | 4465.2 | 4465.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049479 | 0.049479 | 0.049479 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29547 | 0.29547 | 0.29547 | 0.0 | 0.01 Other | | 0.03102 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524862 ave 524862 max 524862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524862 Ave neighs/atom = 65.6077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.269315062974, Press = -0.515150278820348 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -42704.279 -42704.279 -43047.937 -43047.937 332.373 332.373 163873.34 163873.34 200.64678 200.64678 56000 -42696.023 -42696.023 -43042.03 -43042.03 334.6452 334.6452 163944.21 163944.21 -155.07765 -155.07765 Loop time of 4178.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1160.654 hours/ns, 0.239 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4178 | 4178 | 4178 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050337 | 0.050337 | 0.050337 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2971 | 0.2971 | 0.2971 | 0.0 | 0.01 Other | | 0.03119 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525464 ave 525464 max 525464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525464 Ave neighs/atom = 65.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.269389639257, Press = -0.311023925548548 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -42696.023 -42696.023 -43042.03 -43042.03 334.6452 334.6452 163944.21 163944.21 -155.07765 -155.07765 57000 -42704.84 -42704.84 -43052.129 -43052.129 335.88504 335.88504 163960.75 163960.75 -240.43557 -240.43557 Loop time of 4043.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1123.120 hours/ns, 0.247 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 | 4042.9 | 4042.9 | 4042.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050034 | 0.050034 | 0.050034 | 0.0 | 0.00 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.29921 | 0.29921 | 0.29921 | 0.0 | 0.01 Other | | 0.03125 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524274 ave 524274 max 524274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524274 Ave neighs/atom = 65.5343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.268160137284, Press = -0.684735961018514 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -42704.84 -42704.84 -43052.129 -43052.129 335.88504 335.88504 163960.75 163960.75 -240.43557 -240.43557 58000 -42700.26 -42700.26 -43050.491 -43050.491 338.73055 338.73055 163782.6 163782.6 678.11177 678.11177 Loop time of 4042.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1122.814 hours/ns, 0.247 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 | 4041.8 | 4041.8 | 4041.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050145 | 0.050145 | 0.050145 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29776 | 0.29776 | 0.29776 | 0.0 | 0.01 Other | | 0.03128 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7256 ave 7256 max 7256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524534 ave 524534 max 524534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524534 Ave neighs/atom = 65.5667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.26835304153, Press = -0.265701533410551 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -42700.26 -42700.26 -43050.491 -43050.491 338.73055 338.73055 163782.6 163782.6 678.11177 678.11177 59000 -42703.633 -42703.633 -43049.434 -43049.434 334.44637 334.44637 164025.26 164025.26 -562.62993 -562.62993 Loop time of 4038.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1121.743 hours/ns, 0.248 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 | 4037.9 | 4037.9 | 4037.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050246 | 0.050246 | 0.050246 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29704 | 0.29704 | 0.29704 | 0.0 | 0.01 Other | | 0.0312 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525574 ave 525574 max 525574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525574 Ave neighs/atom = 65.6967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.262453743636, Press = -0.285264652204626 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -42703.633 -42703.633 -43049.434 -43049.434 334.44637 334.44637 164025.26 164025.26 -562.62993 -562.62993 60000 -42709.881 -42709.881 -43051.423 -43051.423 330.32649 330.32649 163879.2 163879.2 153.46117 153.46117 Loop time of 4024.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1117.899 hours/ns, 0.248 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 | 4024.1 | 4024.1 | 4024.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052715 | 0.052715 | 0.052715 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29855 | 0.29855 | 0.29855 | 0.0 | 0.01 Other | | 0.03145 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7247 ave 7247 max 7247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524282 ave 524282 max 524282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524282 Ave neighs/atom = 65.5353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.256852146547, Press = -0.746886338494048 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -42709.881 -42709.881 -43051.423 -43051.423 330.32649 330.32649 163879.2 163879.2 153.46117 153.46117 61000 -42702.897 -42702.897 -43044.875 -43044.875 330.74819 330.74819 163768.15 163768.15 816.5398 816.5398 Loop time of 4046.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1124.142 hours/ns, 0.247 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 | 4046.5 | 4046.5 | 4046.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049858 | 0.049858 | 0.049858 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29739 | 0.29739 | 0.29739 | 0.0 | 0.01 Other | | 0.03135 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525530 ave 525530 max 525530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525530 Ave neighs/atom = 65.6912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.243601248868, Press = 0.275032252510757 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -42702.897 -42702.897 -43044.875 -43044.875 330.74819 330.74819 163768.15 163768.15 816.5398 816.5398 62000 -42709.613 -42709.613 -43053.865 -43053.865 332.94737 332.94737 164081.32 164081.32 -866.75071 -866.75071 Loop time of 4042.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1122.997 hours/ns, 0.247 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 | 4042.4 | 4042.4 | 4042.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04998 | 0.04998 | 0.04998 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29927 | 0.29927 | 0.29927 | 0.0 | 0.01 Other | | 0.03154 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7247 ave 7247 max 7247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525600 ave 525600 max 525600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525600 Ave neighs/atom = 65.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.219160613325, Press = -0.44508672737412 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -42709.613 -42709.613 -43053.865 -43053.865 332.94737 332.94737 164081.32 164081.32 -866.75071 -866.75071 63000 -42700.988 -42700.988 -43045.296 -43045.296 333.00195 333.00195 163854.89 163854.89 324.35829 324.35829 Loop time of 3900.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.022 ns/day, 1083.572 hours/ns, 0.256 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 | 3900.5 | 3900.5 | 3900.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049321 | 0.049321 | 0.049321 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29418 | 0.29418 | 0.29418 | 0.0 | 0.01 Other | | 0.03089 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523594 ave 523594 max 523594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523594 Ave neighs/atom = 65.4493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.199276838275, Press = -0.477807797832943 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -42700.988 -42700.988 -43045.296 -43045.296 333.00195 333.00195 163854.89 163854.89 324.35829 324.35829 64000 -42701.29 -42701.29 -43050.195 -43050.195 337.44715 337.44715 163879.87 163879.87 104.61134 104.61134 Loop time of 4057.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.021 ns/day, 1127.001 hours/ns, 0.246 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4056.8 | 4056.8 | 4056.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048539 | 0.048539 | 0.048539 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28888 | 0.28888 | 0.28888 | 0.0 | 0.01 Other | | 0.03028 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525014 ave 525014 max 525014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525014 Ave neighs/atom = 65.6268 Neighbor list builds = 0 Dangerous builds = 0 163915.857477489 LAMMPS calculation completed