LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 44984.2287627534 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58615.539 -58615.539 -58960 -58960 333.15 333.15 44984.229 44984.229 8178.8871 8178.8871 1000 -58240.634 -58240.634 -58588.032 -58588.032 335.98986 335.98986 45367.729 45367.729 -2906.6492 -2906.6492 Loop time of 242.209 on 1 procs for 1000 steps with 8000 atoms Performance: 0.357 ns/day, 67.280 hours/ns, 4.129 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.44 | 241.44 | 241.44 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1566 | 0.1566 | 0.1566 | 0.0 | 0.06 Output | 6.12e-05 | 6.12e-05 | 6.12e-05 | 0.0 | 0.00 Modify | 0.53354 | 0.53354 | 0.53354 | 0.0 | 0.22 Other | | 0.07525 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52000e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190.00000 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58240.634 -58240.634 -58588.032 -58588.032 335.98986 335.98986 45367.729 45367.729 -2906.6492 -2906.6492 2000 -58276.244 -58276.244 -58612.185 -58612.185 324.91023 324.91023 45311.937 45311.937 534.92266 534.92266 Loop time of 231.463 on 1 procs for 1000 steps with 8000 atoms Performance: 0.373 ns/day, 64.295 hours/ns, 4.320 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.88 | 230.88 | 230.88 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.05 Output | 5.74e-05 | 5.74e-05 | 5.74e-05 | 0.0 | 0.00 Modify | 0.42433 | 0.42433 | 0.42433 | 0.0 | 0.18 Other | | 0.05658 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519912 Ave neighs/atom = 189.98900 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58399.619 -58399.619 -58674.07 -58674.07 265.43857 265.43857 45241.704 45241.704 1539.1994 1539.1994 3000 -58387.729 -58387.729 -58670.219 -58670.219 273.21446 273.21446 45257.739 45257.739 501.13732 501.13732 Loop time of 237.564 on 1 procs for 1000 steps with 8000 atoms Performance: 0.364 ns/day, 65.990 hours/ns, 4.209 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.85 | 236.85 | 236.85 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16638 | 0.16638 | 0.16638 | 0.0 | 0.07 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.48453 | 0.48453 | 0.48453 | 0.0 | 0.20 Other | | 0.06118 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58387.729 -58387.729 -58670.219 -58670.219 273.21446 273.21446 45257.739 45257.739 501.13732 501.13732 4000 -58390.042 -58390.042 -58675.104 -58675.104 275.7019 275.7019 45260.751 45260.751 -179.36771 -179.36771 Loop time of 220.359 on 1 procs for 1000 steps with 8000 atoms Performance: 0.392 ns/day, 61.211 hours/ns, 4.538 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.67 | 219.67 | 219.67 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18403 | 0.18403 | 0.18403 | 0.0 | 0.08 Output | 5.92e-05 | 5.92e-05 | 5.92e-05 | 0.0 | 0.00 Modify | 0.46442 | 0.46442 | 0.46442 | 0.0 | 0.21 Other | | 0.03581 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519930 Ave neighs/atom = 189.99125 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58390.042 -58390.042 -58675.104 -58675.104 275.7019 275.7019 45260.751 45260.751 -179.36771 -179.36771 5000 -58394.72 -58394.72 -58678.165 -58678.165 274.13723 274.13723 45262.87 45262.87 -569.64131 -569.64131 Loop time of 207.174 on 1 procs for 1000 steps with 8000 atoms Performance: 0.417 ns/day, 57.548 hours/ns, 4.827 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 | 206.64 | 206.64 | 206.64 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084291 | 0.084291 | 0.084291 | 0.0 | 0.04 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.41336 | 0.41336 | 0.41336 | 0.0 | 0.20 Other | | 0.03581 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519922 Ave neighs/atom = 189.99025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.991589311815, Press = 685.186199659635 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58394.72 -58394.72 -58678.165 -58678.165 274.13723 274.13723 45262.87 45262.87 -569.64131 -569.64131 6000 -58385.656 -58385.656 -58673.399 -58673.399 278.29446 278.29446 45288.299 45288.299 -2617.6223 -2617.6223 Loop time of 190.195 on 1 procs for 1000 steps with 8000 atoms Performance: 0.454 ns/day, 52.832 hours/ns, 5.258 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.65 | 189.65 | 189.65 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 0.06 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.40966 | 0.40966 | 0.40966 | 0.0 | 0.22 Other | | 0.03552 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519932 Ave neighs/atom = 189.99150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844045050943, Press = 76.7236020305544 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58385.656 -58385.656 -58673.399 -58673.399 278.29446 278.29446 45288.299 45288.299 -2617.6223 -2617.6223 7000 -58395.997 -58395.997 -58677.24 -58677.24 272.00761 272.00761 45293.407 45293.407 -3488.7034 -3488.7034 Loop time of 193.289 on 1 procs for 1000 steps with 8000 atoms Performance: 0.447 ns/day, 53.691 hours/ns, 5.174 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.21 | 206.21 | 206.21 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.42647 | 0.42647 | 0.42647 | 0.0 | 0.21 Other | | 0.04644 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519738 Ave neighs/atom = 189.96725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958604971869, Press = -70.2980702364791 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58271.616 -58271.616 -58615.125 -58615.125 332.22869 332.22869 45325.297 45325.297 -755.12618 -755.12618 8000 -58260.677 -58260.677 -58608.289 -58608.289 336.19796 336.19796 45304.332 45304.332 1835.3052 1835.3052 Loop time of 245.358 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.155 hours/ns, 4.076 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.72 | 244.72 | 244.72 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10474 | 0.10474 | 0.10474 | 0.0 | 0.04 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.49413 | 0.49413 | 0.49413 | 0.0 | 0.20 Other | | 0.03625 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519746 Ave neighs/atom = 189.96825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.100581853714, Press = 2.94328905871202 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58260.677 -58260.677 -58608.289 -58608.289 336.19796 336.19796 45304.332 45304.332 1835.3052 1835.3052 9000 -58267.311 -58267.311 -58613.35 -58613.35 334.67654 334.67654 45335.777 45335.777 -1649.3805 -1649.3805 Loop time of 254.114 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.587 hours/ns, 3.935 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.37 | 253.37 | 253.37 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1452 | 0.1452 | 0.1452 | 0.0 | 0.06 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.54507 | 0.54507 | 0.54507 | 0.0 | 0.21 Other | | 0.0565 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519752 Ave neighs/atom = 189.96900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004540853556, Press = -9.33272496652007 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58267.311 -58267.311 -58613.35 -58613.35 334.67654 334.67654 45335.777 45335.777 -1649.3805 -1649.3805 10000 -58268.189 -58268.189 -58609.089 -58609.089 329.70546 329.70546 45313.442 45313.442 772.25 772.25 Loop time of 254.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.611 hours/ns, 3.934 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.3 | 253.3 | 253.3 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.06 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.69631 | 0.69631 | 0.69631 | 0.0 | 0.27 Other | | 0.06659 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519724 Ave neighs/atom = 189.96550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.114242866426, Press = -11.0888673399636 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58268.189 -58268.189 -58609.089 -58609.089 329.70546 329.70546 45313.442 45313.442 772.25 772.25 11000 -58258.609 -58258.609 -58606.761 -58606.761 336.72051 336.72051 45324.824 45324.824 -107.58554 -107.58554 Loop time of 252.425 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.118 hours/ns, 3.962 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.79 | 251.79 | 251.79 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14427 | 0.14427 | 0.14427 | 0.0 | 0.06 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.44949 | 0.44949 | 0.44949 | 0.0 | 0.18 Other | | 0.0363 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519768 Ave neighs/atom = 189.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.138368247445, Press = -0.375342000366209 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58258.609 -58258.609 -58606.761 -58606.761 336.72051 336.72051 45324.824 45324.824 -107.58554 -107.58554 12000 -58267.491 -58267.491 -58609.959 -58609.959 331.22169 331.22169 45353.569 45353.569 -3128.4967 -3128.4967 Loop time of 241.283 on 1 procs for 1000 steps with 8000 atoms Performance: 0.358 ns/day, 67.023 hours/ns, 4.145 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.63 | 240.63 | 240.63 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084465 | 0.084465 | 0.084465 | 0.0 | 0.04 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.51081 | 0.51081 | 0.51081 | 0.0 | 0.21 Other | | 0.05611 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519732 Ave neighs/atom = 189.96650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.298363314495, Press = -16.3302799061102 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58267.491 -58267.491 -58609.959 -58609.959 331.22169 331.22169 45353.569 45353.569 -3128.4967 -3128.4967 13000 -58258.071 -58258.071 -58606.535 -58606.535 337.02171 337.02171 45282.411 45282.411 4138.704 4138.704 Loop time of 230.525 on 1 procs for 1000 steps with 8000 atoms Performance: 0.375 ns/day, 64.035 hours/ns, 4.338 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.92 | 229.92 | 229.92 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12811 | 0.12811 | 0.12811 | 0.0 | 0.06 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.43634 | 0.43634 | 0.43634 | 0.0 | 0.19 Other | | 0.03635 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519716 Ave neighs/atom = 189.96450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437471540804, Press = -3.2078689863794 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58258.071 -58258.071 -58606.535 -58606.535 337.02171 337.02171 45282.411 45282.411 4138.704 4138.704 14000 -58260.823 -58260.823 -58608.557 -58608.557 336.31535 336.31535 45341.789 45341.789 -1799.5703 -1799.5703 Loop time of 220.642 on 1 procs for 1000 steps with 8000 atoms Performance: 0.392 ns/day, 61.289 hours/ns, 4.532 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.05 | 220.05 | 220.05 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085335 | 0.085335 | 0.085335 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.45458 | 0.45458 | 0.45458 | 0.0 | 0.21 Other | | 0.05643 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51976e+06 ave 1.51976e+06 max 1.51976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519756 Ave neighs/atom = 189.96950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416904322326, Press = -0.122351548186793 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58260.823 -58260.823 -58608.557 -58608.557 336.31535 336.31535 45341.789 45341.789 -1799.5703 -1799.5703 15000 -58273.968 -58273.968 -58613.518 -58613.518 328.40002 328.40002 45314.985 45314.985 225.33258 225.33258 Loop time of 274.252 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.181 hours/ns, 3.646 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.34 | 273.34 | 273.34 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18542 | 0.18542 | 0.18542 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.67006 | 0.67006 | 0.67006 | 0.0 | 0.24 Other | | 0.05608 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519692 Ave neighs/atom = 189.96150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272296256897, Press = -7.59916779620523 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58273.968 -58273.968 -58613.518 -58613.518 328.40002 328.40002 45314.985 45314.985 225.33258 225.33258 16000 -58265.743 -58265.743 -58611.749 -58611.749 334.64469 334.64469 45310.788 45310.788 992.98599 992.98599 Loop time of 266.989 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.164 hours/ns, 3.745 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.28 | 266.28 | 266.28 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10792 | 0.10792 | 0.10792 | 0.0 | 0.04 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.5445 | 0.5445 | 0.5445 | 0.0 | 0.20 Other | | 0.05637 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519806 Ave neighs/atom = 189.97575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.20611907508, Press = -0.495262053679144 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58265.743 -58265.743 -58611.749 -58611.749 334.64469 334.64469 45310.788 45310.788 992.98599 992.98599 17000 -58261.093 -58261.093 -58609.568 -58609.568 337.03188 337.03188 45349.292 45349.292 -2638.9969 -2638.9969 Loop time of 288.805 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.223 hours/ns, 3.463 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.9 | 287.9 | 287.9 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.159 | 0.159 | 0.159 | 0.0 | 0.06 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.64305 | 0.64305 | 0.64305 | 0.0 | 0.22 Other | | 0.09887 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519782 Ave neighs/atom = 189.97275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.081945244334, Press = -4.36988847814147 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58261.093 -58261.093 -58609.568 -58609.568 337.03188 337.03188 45349.292 45349.292 -2638.9969 -2638.9969 18000 -58265.511 -58265.511 -58606.886 -58606.886 330.16508 330.16508 45278.604 45278.604 4211.6545 4211.6545 Loop time of 283.684 on 1 procs for 1000 steps with 8000 atoms Performance: 0.305 ns/day, 78.801 hours/ns, 3.525 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.77 | 282.77 | 282.77 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18561 | 0.18561 | 0.18561 | 0.0 | 0.07 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.65008 | 0.65008 | 0.65008 | 0.0 | 0.23 Other | | 0.0767 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51970e+06 ave 1.5197e+06 max 1.5197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519698 Ave neighs/atom = 189.96225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.19, Press = 5.62620753592441 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58387.036 -58387.036 -58672.608 -58672.608 276.19485 276.19485 45247.713 45247.713 1310.4186 1310.4186 19000 -58391.276 -58391.276 -58677.162 -58677.162 276.49823 276.49823 45254.187 45254.187 378.37099 378.37099 Loop time of 279.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.309 ns/day, 77.600 hours/ns, 3.580 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.6 | 278.6 | 278.6 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12447 | 0.12447 | 0.12447 | 0.0 | 0.04 Output | 6.28e-05 | 6.28e-05 | 6.28e-05 | 0.0 | 0.00 Modify | 0.57858 | 0.57858 | 0.57858 | 0.0 | 0.21 Other | | 0.05619 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.258465959066, Press = 5.78962636181487 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58391.276 -58391.276 -58677.162 -58677.162 276.49823 276.49823 45254.187 45254.187 378.37099 378.37099 20000 -58388.676 -58388.676 -58677.4 -58677.4 279.24329 279.24329 45267.15 45267.15 -874.95667 -874.95667 Loop time of 278.573 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.381 hours/ns, 3.590 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.47 | 277.47 | 277.47 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25219 | 0.25219 | 0.25219 | 0.0 | 0.09 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.76238 | 0.76238 | 0.76238 | 0.0 | 0.27 Other | | 0.08613 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519938 Ave neighs/atom = 189.99225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194545470769, Press = 6.24066639261662 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58388.676 -58388.676 -58677.4 -58677.4 279.24329 279.24329 45267.15 45267.15 -874.95667 -874.95667 21000 -58393.916 -58393.916 -58674.01 -58674.01 270.89569 270.89569 45277.2 45224.351 45224.351 1633.8673 1633.8673 Loop time of 287.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.301 ns/day, 79.822 hours/ns, 3.480 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 | 286.49 | 286.49 | 286.49 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24093 | 0.24093 | 0.24093 | 0.0 | 0.08 Output | 7.13e-05 | 7.13e-05 | 7.13e-05 | 0.0 | 0.00 Modify | 0.49797 | 0.49797 | 0.49797 | 0.0 | 0.17 Other | | 0.1264 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.474441361974, Press = 1.43075892959145 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58430.3 -58430.3 -58692.226 -58692.226 253.32528 253.32528 45224.351 45224.351 1633.8673 1633.8673 22000 -58425.359 -58425.359 -58691.684 -58691.684 257.57903 257.57903 45247.254 45247.254 -486.68915 -486.68915 Loop time of 273.545 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 75.985 hours/ns, 3.656 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.72 | 272.72 | 272.72 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16462 | 0.16462 | 0.16462 | 0.0 | 0.06 Output | 5.27e-05 | 5.27e-05 | 5.27e-05 | 0.0 | 0.00 Modify | 0.602 | 0.602 | 0.602 | 0.0 | 0.22 Other | | 0.0558 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519970 Ave neighs/atom = 189.99625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.455803019482, Press = 2.91140691637544 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58425.359 -58425.359 -58691.684 -58691.684 257.57903 257.57903 45247.254 45247.254 -486.68915 -486.68915 23000 -58433.728 -58433.728 -58695.448 -58695.448 253.12589 253.12589 45248.15 45248.15 -976.71546 -976.71546 Loop time of 266.936 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.149 hours/ns, 3.746 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.15 | 266.15 | 266.15 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14475 | 0.14475 | 0.14475 | 0.0 | 0.05 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.58956 | 0.58956 | 0.58956 | 0.0 | 0.22 Other | | 0.056 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.488442583956, Press = 0.109308376827551 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58433.728 -58433.728 -58695.448 -58695.448 253.12589 253.12589 45248.15 45248.15 -976.71546 -976.71546 24000 -58431.683 -58431.683 -58693.18 -58693.18 252.90995 252.90995 45200.06 45200.06 3910.1484 3910.1484 Loop time of 273.026 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 75.840 hours/ns, 3.663 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 | 272.38 | 272.38 | 272.38 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14514 | 0.14514 | 0.14514 | 0.0 | 0.05 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.44169 | 0.44169 | 0.44169 | 0.0 | 0.16 Other | | 0.05688 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519960 Ave neighs/atom = 189.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.477604231376, Press = 0.875760745188449 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58431.683 -58431.683 -58693.18 -58693.18 252.90995 252.90995 45200.06 45200.06 3910.1484 3910.1484 25000 -58439.967 -58439.967 -58697.786 -58697.786 249.35291 249.35291 45246.461 45246.461 -956.87328 -956.87328 Loop time of 261.415 on 1 procs for 1000 steps with 8000 atoms Performance: 0.331 ns/day, 72.615 hours/ns, 3.825 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.62 | 260.62 | 260.62 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.61664 | 0.61664 | 0.61664 | 0.0 | 0.24 Other | | 0.07589 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519968 Ave neighs/atom = 189.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.41899441991, Press = 5.13736464073682 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58439.967 -58439.967 -58697.786 -58697.786 249.35291 249.35291 45246.461 45246.461 -956.87328 -956.87328 26000 -58434.292 -58434.292 -58697.773 -58697.773 254.82912 254.82912 45254.085 45254.085 -1690.5487 -1690.5487 Loop time of 268.619 on 1 procs for 1000 steps with 8000 atoms Performance: 0.322 ns/day, 74.616 hours/ns, 3.723 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.92 | 267.92 | 267.92 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10456 | 0.10456 | 0.10456 | 0.0 | 0.04 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.53409 | 0.53409 | 0.53409 | 0.0 | 0.20 Other | | 0.05611 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.409792390015, Press = -0.554635598053161 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58434.292 -58434.292 -58697.773 -58697.773 254.82912 254.82912 45254.085 45254.085 -1690.5487 -1690.5487 27000 -58432.588 -58432.588 -58695.533 -58695.533 254.31014 254.31014 45222.163 45222.163 1588.5566 1588.5566 Loop time of 256.515 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.254 hours/ns, 3.898 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.65 | 255.65 | 255.65 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14549 | 0.14549 | 0.14549 | 0.0 | 0.06 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.60211 | 0.60211 | 0.60211 | 0.0 | 0.23 Other | | 0.1176 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519980 Ave neighs/atom = 189.99750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.408129517596, Press = 1.05229768424837 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58432.588 -58432.588 -58695.533 -58695.533 254.31014 254.31014 45222.163 45222.163 1588.5566 1588.5566 28000 -58433.04 -58433.04 -58692.311 -58692.311 250.75718 250.75718 45242.342 45242.342 -209.03838 -209.03838 Loop time of 227.541 on 1 procs for 1000 steps with 8000 atoms Performance: 0.380 ns/day, 63.206 hours/ns, 4.395 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.83 | 226.83 | 226.83 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14506 | 0.14506 | 0.14506 | 0.0 | 0.06 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.48433 | 0.48433 | 0.48433 | 0.0 | 0.21 Other | | 0.0764 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519978 Ave neighs/atom = 189.99725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.444735935719, Press = 2.60577262263135 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58433.04 -58433.04 -58692.311 -58692.311 250.75718 250.75718 45242.342 45242.342 -209.03838 -209.03838 29000 -58434.804 -58434.804 -58693.06 -58693.06 249.77609 249.77609 45253.828 45253.828 -1393.3814 -1393.3814 Loop time of 228.443 on 1 procs for 1000 steps with 8000 atoms Performance: 0.378 ns/day, 63.456 hours/ns, 4.377 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.81 | 227.81 | 227.81 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.07 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.44512 | 0.44512 | 0.44512 | 0.0 | 0.19 Other | | 0.03614 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.46019086006, Press = -0.380575986876124 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58434.804 -58434.804 -58693.06 -58693.06 249.77609 249.77609 45253.828 45253.828 -1393.3814 -1393.3814 30000 -58430.519 -58430.519 -58693.605 -58693.605 254.44765 254.44765 45195.671 45195.671 4357.4325 4357.4325 Loop time of 219.207 on 1 procs for 1000 steps with 8000 atoms Performance: 0.394 ns/day, 60.891 hours/ns, 4.562 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.64 | 218.64 | 218.64 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12464 | 0.12464 | 0.12464 | 0.0 | 0.06 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.38308 | 0.38308 | 0.38308 | 0.0 | 0.17 Other | | 0.05624 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519944 Ave neighs/atom = 189.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.477093062809, Press = 0.732072178723727 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58430.519 -58430.519 -58693.605 -58693.605 254.44765 254.44765 45195.671 45195.671 4357.4325 4357.4325 31000 -58433.033 -58433.033 -58694.073 -58694.073 252.46858 252.46858 45251.917 45251.917 -1153.7878 -1153.7878 Loop time of 221.973 on 1 procs for 1000 steps with 8000 atoms Performance: 0.389 ns/day, 61.659 hours/ns, 4.505 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.35 | 221.35 | 221.35 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16274 | 0.16274 | 0.16274 | 0.0 | 0.07 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.40621 | 0.40621 | 0.40621 | 0.0 | 0.18 Other | | 0.05599 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468536504422, Press = 4.06614437709168 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58433.033 -58433.033 -58694.073 -58694.073 252.46858 252.46858 45251.917 45251.917 -1153.7878 -1153.7878 32000 -58434.449 -58434.449 -58697.94 -58697.94 254.83904 254.83904 45252.192 45252.192 -1420.0368 -1420.0368 Loop time of 245.905 on 1 procs for 1000 steps with 8000 atoms Performance: 0.351 ns/day, 68.307 hours/ns, 4.067 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.25 | 245.25 | 245.25 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10552 | 0.10552 | 0.10552 | 0.0 | 0.04 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.49749 | 0.49749 | 0.49749 | 0.0 | 0.20 Other | | 0.05651 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.455132259369, Press = -0.229623898810919 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58434.449 -58434.449 -58697.94 -58697.94 254.83904 254.83904 45252.192 45252.192 -1420.0368 -1420.0368 33000 -58428.751 -58428.751 -58692.293 -58692.293 254.88827 254.88827 45224.022 45224.022 1697.3903 1697.3903 Loop time of 281.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.307 ns/day, 78.155 hours/ns, 3.554 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.49 | 280.49 | 280.49 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16502 | 0.16502 | 0.16502 | 0.0 | 0.06 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.64738 | 0.64738 | 0.64738 | 0.0 | 0.23 Other | | 0.05601 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434243091764, Press = 1.12988541955053 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58428.751 -58428.751 -58692.293 -58692.293 254.88827 254.88827 45224.022 45224.022 1697.3903 1697.3903 34000 -58432.899 -58432.899 -58696.615 -58696.615 255.05658 255.05658 45248.906 45248.906 -965.90221 -965.90221 Loop time of 284.898 on 1 procs for 1000 steps with 8000 atoms Performance: 0.303 ns/day, 79.138 hours/ns, 3.510 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.97 | 283.97 | 283.97 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18487 | 0.18487 | 0.18487 | 0.0 | 0.06 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.68337 | 0.68337 | 0.68337 | 0.0 | 0.24 Other | | 0.05612 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.431087933847, Press = 2.08154817344841 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58432.899 -58432.899 -58696.615 -58696.615 255.05658 255.05658 45248.906 45248.906 -965.90221 -965.90221 35000 -58426.884 -58426.884 -58692.566 -58692.566 256.95755 256.95755 45255.557 45255.557 -1365.057 -1365.057 Loop time of 258.746 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.874 hours/ns, 3.865 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.05 | 258.05 | 258.05 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1497 | 0.1497 | 0.1497 | 0.0 | 0.06 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.4704 | 0.4704 | 0.4704 | 0.0 | 0.18 Other | | 0.07627 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519930 Ave neighs/atom = 189.99125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.470963829893, Press = -0.961272190643068 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58426.884 -58426.884 -58692.566 -58692.566 256.95755 256.95755 45255.557 45255.557 -1365.057 -1365.057 36000 -58432.856 -58432.856 -58694.694 -58694.694 253.23953 253.23953 45163.57 45163.57 7402.7255 7402.7255 Loop time of 256.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.270 hours/ns, 3.898 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.86 | 255.86 | 255.86 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18512 | 0.18512 | 0.18512 | 0.0 | 0.07 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.45123 | 0.45123 | 0.45123 | 0.0 | 0.18 Other | | 0.07613 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.473380185252, Press = 1.95364152771536 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58432.856 -58432.856 -58694.694 -58694.694 253.23953 253.23953 45163.57 45163.57 7402.7255 7402.7255 37000 -58429.196 -58429.196 -58689.751 -58689.751 251.99904 251.99904 45264.998 45264.998 -2202.7216 -2202.7216 Loop time of 227.933 on 1 procs for 1000 steps with 8000 atoms Performance: 0.379 ns/day, 63.315 hours/ns, 4.387 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.27 | 227.27 | 227.27 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14566 | 0.14566 | 0.14566 | 0.0 | 0.06 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.47586 | 0.47586 | 0.47586 | 0.0 | 0.21 Other | | 0.03687 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519982 Ave neighs/atom = 189.99775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.50423586238, Press = 3.10381948005711 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58429.196 -58429.196 -58689.751 -58689.751 251.99904 251.99904 45264.998 45264.998 -2202.7216 -2202.7216 38000 -58432.147 -58432.147 -58695.787 -58695.787 254.98261 254.98261 45250.179 45250.179 -1086.5237 -1086.5237 Loop time of 223.848 on 1 procs for 1000 steps with 8000 atoms Performance: 0.386 ns/day, 62.180 hours/ns, 4.467 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.23 | 223.23 | 223.23 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12498 | 0.12498 | 0.12498 | 0.0 | 0.06 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.44172 | 0.44172 | 0.44172 | 0.0 | 0.20 Other | | 0.05603 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.491829153282, Press = -0.499993223527771 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58432.147 -58432.147 -58695.787 -58695.787 254.98261 254.98261 45250.179 45250.179 -1086.5237 -1086.5237 39000 -58438.636 -58438.636 -58698.917 -58698.917 251.73414 251.73414 45217.868 45217.868 1711.908 1711.908 Loop time of 225.659 on 1 procs for 1000 steps with 8000 atoms Performance: 0.383 ns/day, 62.683 hours/ns, 4.431 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.04 | 225.04 | 225.04 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 0.06 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.41271 | 0.41271 | 0.41271 | 0.0 | 0.18 Other | | 0.08092 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519972 Ave neighs/atom = 189.99650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465730789456, Press = 1.29745122235191 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58438.636 -58438.636 -58698.917 -58698.917 251.73414 251.73414 45217.868 45217.868 1711.908 1711.908 40000 -58430.541 -58430.541 -58691.434 -58691.434 252.32635 252.32635 45251.039 45251.039 -901.3371 -901.3371 Loop time of 189.605 on 1 procs for 1000 steps with 8000 atoms Performance: 0.456 ns/day, 52.668 hours/ns, 5.274 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.1 | 189.1 | 189.1 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.06 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.36543 | 0.36543 | 0.36543 | 0.0 | 0.19 Other | | 0.03669 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44511780798, Press = 1.66968288866562 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58430.541 -58430.541 -58691.434 -58691.434 252.32635 252.32635 45251.039 45251.039 -901.3371 -901.3371 41000 -58437.668 -58437.668 -58696.373 -58696.373 250.20971 250.20971 45241.811 45241.811 -446.94972 -446.94972 Loop time of 166.466 on 1 procs for 1000 steps with 8000 atoms Performance: 0.519 ns/day, 46.240 hours/ns, 6.007 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 | 166.01 | 166.01 | 166.01 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10453 | 0.10453 | 0.10453 | 0.0 | 0.06 Output | 6.73e-05 | 6.73e-05 | 6.73e-05 | 0.0 | 0.00 Modify | 0.31232 | 0.31232 | 0.31232 | 0.0 | 0.19 Other | | 0.0362 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519954 Ave neighs/atom = 189.99425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406110029827, Press = -0.22929315925442 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58437.668 -58437.668 -58696.373 -58696.373 250.20971 250.20971 45241.811 45241.811 -446.94972 -446.94972 42000 -58430.41 -58430.41 -58693.74 -58693.74 254.68387 254.68387 45203.42 45203.42 3568.5896 3568.5896 Loop time of 163.906 on 1 procs for 1000 steps with 8000 atoms Performance: 0.527 ns/day, 45.530 hours/ns, 6.101 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.45 | 163.45 | 163.45 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10424 | 0.10424 | 0.10424 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.31972 | 0.31972 | 0.31972 | 0.0 | 0.20 Other | | 0.03619 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519984 Ave neighs/atom = 189.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.373763566677, Press = 1.96953459341221 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58430.41 -58430.41 -58693.74 -58693.74 254.68387 254.68387 45203.42 45203.42 3568.5896 3568.5896 43000 -58429.574 -58429.574 -58692.702 -58692.702 254.48786 254.48786 45278.274 45278.274 -3575.289 -3575.289 Loop time of 156.778 on 1 procs for 1000 steps with 8000 atoms Performance: 0.551 ns/day, 43.549 hours/ns, 6.378 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.28 | 156.28 | 156.28 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10446 | 0.10446 | 0.10446 | 0.0 | 0.07 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.35629 | 0.35629 | 0.35629 | 0.0 | 0.23 Other | | 0.03634 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.355298279621, Press = 2.39105007531308 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58429.574 -58429.574 -58692.702 -58692.702 254.48786 254.48786 45278.274 45278.274 -3575.289 -3575.289 44000 -58434.328 -58434.328 -58696.793 -58696.793 253.84591 253.84591 45241.323 45241.323 -358.73617 -358.73617 Loop time of 149.669 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.575 hours/ns, 6.681 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.21 | 149.21 | 149.21 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084542 | 0.084542 | 0.084542 | 0.0 | 0.06 Output | 7.38e-05 | 7.38e-05 | 7.38e-05 | 0.0 | 0.00 Modify | 0.31304 | 0.31304 | 0.31304 | 0.0 | 0.21 Other | | 0.05614 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354907106769, Press = -0.284877392893115 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58434.328 -58434.328 -58696.793 -58696.793 253.84591 253.84591 45241.323 45241.323 -358.73617 -358.73617 45000 -58429.617 -58429.617 -58690.036 -58690.036 251.86713 251.86713 45226.346 45226.346 1524.7116 1524.7116 Loop time of 146.067 on 1 procs for 1000 steps with 8000 atoms Performance: 0.592 ns/day, 40.574 hours/ns, 6.846 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.63 | 145.63 | 145.63 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084106 | 0.084106 | 0.084106 | 0.0 | 0.06 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.31493 | 0.31493 | 0.31493 | 0.0 | 0.22 Other | | 0.0359 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.340190419932, Press = 1.34661907725317 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58429.617 -58429.617 -58690.036 -58690.036 251.86713 251.86713 45226.346 45226.346 1524.7116 1524.7116 46000 -58440.645 -58440.645 -58696.175 -58696.175 247.13849 247.13849 45251.685 45251.685 -1447.2897 -1447.2897 Loop time of 185.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.467 ns/day, 51.425 hours/ns, 5.402 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.63 | 184.63 | 184.63 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084693 | 0.084693 | 0.084693 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.37641 | 0.37641 | 0.37641 | 0.0 | 0.20 Other | | 0.04132 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519936 Ave neighs/atom = 189.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.313813573594, Press = 1.26450645332148 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58440.645 -58440.645 -58696.175 -58696.175 247.13849 247.13849 45251.685 45251.685 -1447.2897 -1447.2897 47000 -58430.449 -58430.449 -58696.455 -58696.455 257.27116 257.27116 45238.265 45238.265 113.03246 113.03246 Loop time of 203.791 on 1 procs for 1000 steps with 8000 atoms Performance: 0.424 ns/day, 56.609 hours/ns, 4.907 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.2 | 203.2 | 203.2 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14005 | 0.14005 | 0.14005 | 0.0 | 0.07 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.41242 | 0.41242 | 0.41242 | 0.0 | 0.20 Other | | 0.03615 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.302606221522, Press = -0.565126214481843 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58430.449 -58430.449 -58696.455 -58696.455 257.27116 257.27116 45238.265 45238.265 113.03246 113.03246 48000 -58438.766 -58438.766 -58698.322 -58698.322 251.03282 251.03282 45198.359 45198.359 3674.6252 3674.6252 Loop time of 196.893 on 1 procs for 1000 steps with 8000 atoms Performance: 0.439 ns/day, 54.692 hours/ns, 5.079 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.36 | 196.36 | 196.36 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10464 | 0.10464 | 0.10464 | 0.0 | 0.05 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.39341 | 0.39341 | 0.39341 | 0.0 | 0.20 Other | | 0.03656 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.273875679414, Press = 2.2630072986058 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58438.766 -58438.766 -58698.322 -58698.322 251.03282 251.03282 45198.359 45198.359 3674.6252 3674.6252 49000 -58428.767 -58428.767 -58694.035 -58694.035 256.55748 256.55748 45276.01 45276.01 -3449.1358 -3449.1358 Loop time of 198.354 on 1 procs for 1000 steps with 8000 atoms Performance: 0.436 ns/day, 55.098 hours/ns, 5.041 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.78 | 197.78 | 197.78 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085459 | 0.085459 | 0.085459 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.45087 | 0.45087 | 0.45087 | 0.0 | 0.23 Other | | 0.03634 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.264304318735, Press = 1.5734597493427 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58428.767 -58428.767 -58694.035 -58694.035 256.55748 256.55748 45276.01 45276.01 -3449.1358 -3449.1358 50000 -58432.514 -58432.514 -58694.437 -58694.437 253.32228 253.32228 45238.53 45238.53 120.15797 120.15797 Loop time of 208.462 on 1 procs for 1000 steps with 8000 atoms Performance: 0.414 ns/day, 57.906 hours/ns, 4.797 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.79 | 207.79 | 207.79 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.05 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.50232 | 0.50232 | 0.50232 | 0.0 | 0.24 Other | | 0.0569 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.253191656712, Press = 0.210664074953131 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58432.514 -58432.514 -58694.437 -58694.437 253.32228 253.32228 45238.53 45238.53 120.15797 120.15797 51000 -58431.279 -58431.279 -58692.107 -58692.107 252.26362 252.26362 45230.839 45230.839 931.83598 931.83598 Loop time of 196.162 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.489 hours/ns, 5.098 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.62 | 195.62 | 195.62 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083926 | 0.083926 | 0.083926 | 0.0 | 0.04 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.41903 | 0.41903 | 0.41903 | 0.0 | 0.21 Other | | 0.03763 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519946 Ave neighs/atom = 189.99325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239258590445, Press = 1.10235372992971 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58431.279 -58431.279 -58692.107 -58692.107 252.26362 252.26362 45230.839 45230.839 931.83598 931.83598 52000 -58432.389 -58432.389 -58695.409 -58695.409 254.38313 254.38313 45249.563 45249.563 -1109.2585 -1109.2585 Loop time of 184.106 on 1 procs for 1000 steps with 8000 atoms Performance: 0.469 ns/day, 51.141 hours/ns, 5.432 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.57 | 183.57 | 183.57 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14455 | 0.14455 | 0.14455 | 0.0 | 0.08 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.33543 | 0.33543 | 0.33543 | 0.0 | 0.18 Other | | 0.0557 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519970 Ave neighs/atom = 189.99625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.214771889034, Press = 0.975622834648199 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58432.389 -58432.389 -58695.409 -58695.409 254.38313 254.38313 45249.563 45249.563 -1109.2585 -1109.2585 53000 -58433.137 -58433.137 -58693.663 -58693.663 251.97045 251.97045 45238.33 45238.33 120.14143 120.14143 Loop time of 172.253 on 1 procs for 1000 steps with 8000 atoms Performance: 0.502 ns/day, 47.848 hours/ns, 5.805 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.81 | 171.81 | 171.81 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085296 | 0.085296 | 0.085296 | 0.0 | 0.05 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.31539 | 0.31539 | 0.31539 | 0.0 | 0.18 Other | | 0.03723 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.208921658384, Press = -0.295620116534707 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58433.137 -58433.137 -58693.663 -58693.663 251.97045 251.97045 45238.33 45238.33 120.14143 120.14143 54000 -58429.242 -58429.242 -58693.383 -58693.383 255.468 255.468 45214.473 45214.473 2540.4547 2540.4547 Loop time of 169.718 on 1 procs for 1000 steps with 8000 atoms Performance: 0.509 ns/day, 47.144 hours/ns, 5.892 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.22 | 169.22 | 169.22 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.35377 | 0.35377 | 0.35377 | 0.0 | 0.21 Other | | 0.03597 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519958 Ave neighs/atom = 189.99475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.209460011014, Press = 1.58542827724189 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58429.242 -58429.242 -58693.383 -58693.383 255.468 255.468 45214.473 45214.473 2540.4547 2540.4547 55000 -58432.697 -58432.697 -58695.535 -58695.535 254.20707 254.20707 45267.142 45267.142 -2716.9527 -2716.9527 Loop time of 172.839 on 1 procs for 1000 steps with 8000 atoms Performance: 0.500 ns/day, 48.011 hours/ns, 5.786 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.26 | 172.26 | 172.26 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14451 | 0.14451 | 0.14451 | 0.0 | 0.08 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.39098 | 0.39098 | 0.39098 | 0.0 | 0.23 Other | | 0.04013 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.219066691084, Press = 1.14926234990465 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58432.697 -58432.697 -58695.535 -58695.535 254.20707 254.20707 45267.142 45267.142 -2716.9527 -2716.9527 56000 -58427.371 -58427.371 -58689.914 -58689.914 253.92201 253.92201 45240.099 45240.099 288.69847 288.69847 Loop time of 168.923 on 1 procs for 1000 steps with 8000 atoms Performance: 0.511 ns/day, 46.923 hours/ns, 5.920 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.42 | 168.42 | 168.42 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10478 | 0.10478 | 0.10478 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.35437 | 0.35437 | 0.35437 | 0.0 | 0.21 Other | | 0.03967 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519952 Ave neighs/atom = 189.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216464823229, Press = -0.263817747338864 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58427.371 -58427.371 -58689.914 -58689.914 253.92201 253.92201 45240.099 45240.099 288.69847 288.69847 57000 -58434.293 -58434.293 -58694.375 -58694.375 251.54101 251.54101 45229.459 45229.459 967.5664 967.5664 Loop time of 169.304 on 1 procs for 1000 steps with 8000 atoms Performance: 0.510 ns/day, 47.029 hours/ns, 5.907 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.8 | 168.8 | 168.8 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 0.06 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.36538 | 0.36538 | 0.36538 | 0.0 | 0.22 Other | | 0.03594 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519964 Ave neighs/atom = 189.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.230887063952, Press = 0.95383518225324 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58434.293 -58434.293 -58694.375 -58694.375 251.54101 251.54101 45229.459 45229.459 967.5664 967.5664 58000 -58427.911 -58427.911 -58693.808 -58693.808 257.16536 257.16536 45248.568 45248.568 -692.12097 -692.12097 Loop time of 172.675 on 1 procs for 1000 steps with 8000 atoms Performance: 0.500 ns/day, 47.965 hours/ns, 5.791 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.11 | 172.11 | 172.11 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11653 | 0.11653 | 0.11653 | 0.0 | 0.07 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.37552 | 0.37552 | 0.37552 | 0.0 | 0.22 Other | | 0.07695 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.24222047207, Press = 0.733464448492667 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58427.911 -58427.911 -58693.808 -58693.808 257.16536 257.16536 45248.568 45248.568 -692.12097 -692.12097 59000 -58434.965 -58434.965 -58694.539 -58694.539 251.04996 251.04996 45238.278 45238.278 78.331095 78.331095 Loop time of 174.393 on 1 procs for 1000 steps with 8000 atoms Performance: 0.495 ns/day, 48.443 hours/ns, 5.734 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.9 | 173.9 | 173.9 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084686 | 0.084686 | 0.084686 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.36792 | 0.36792 | 0.36792 | 0.0 | 0.21 Other | | 0.03628 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.243270224612, Press = 0.427554673192683 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58434.965 -58434.965 -58694.539 -58694.539 251.04996 251.04996 45238.278 45238.278 78.331095 78.331095 60000 -58439.283 -58439.283 -58698.928 -58698.928 251.119 251.119 45228.18 45228.18 795.64468 795.64468 Loop time of 171.177 on 1 procs for 1000 steps with 8000 atoms Performance: 0.505 ns/day, 47.549 hours/ns, 5.842 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.7 | 170.7 | 170.7 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084726 | 0.084726 | 0.084726 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.33334 | 0.33334 | 0.33334 | 0.0 | 0.19 Other | | 0.05592 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519950 Ave neighs/atom = 189.99375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.236821932027, Press = 0.966125324286697 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58439.283 -58439.283 -58698.928 -58698.928 251.119 251.119 45228.18 45228.18 795.64468 795.64468 61000 -58431.632 -58431.632 -58692.287 -58692.287 252.0961 252.0961 45267.552 45267.552 -2540.0086 -2540.0086 Loop time of 170.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.507 ns/day, 47.364 hours/ns, 5.865 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.02 | 170.02 | 170.02 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083939 | 0.083939 | 0.083939 | 0.0 | 0.05 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.37129 | 0.37129 | 0.37129 | 0.0 | 0.22 Other | | 0.03572 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519956 Ave neighs/atom = 189.99450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.2167321451, Press = 0.728351271857786 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58431.632 -58431.632 -58692.287 -58692.287 252.0961 252.0961 45267.552 45267.552 -2540.0086 -2540.0086 62000 -58438.038 -58438.038 -58694.606 -58694.606 248.14241 248.14241 45228.693 45228.693 976.89051 976.89051 Loop time of 170.988 on 1 procs for 1000 steps with 8000 atoms Performance: 0.505 ns/day, 47.497 hours/ns, 5.848 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.54 | 170.54 | 170.54 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084317 | 0.084317 | 0.084317 | 0.0 | 0.05 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.31214 | 0.31214 | 0.31214 | 0.0 | 0.18 Other | | 0.05586 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519948 Ave neighs/atom = 189.99350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.198039451264, Press = -0.404655962614639 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58438.038 -58438.038 -58694.606 -58694.606 248.14241 248.14241 45228.693 45228.693 976.89051 976.89051 63000 -58435.717 -58435.717 -58696.328 -58696.328 252.0536 252.0536 45218.712 45218.712 1841.8857 1841.8857 Loop time of 173.482 on 1 procs for 1000 steps with 8000 atoms Performance: 0.498 ns/day, 48.189 hours/ns, 5.764 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173 | 173 | 173 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 0.06 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.34422 | 0.34422 | 0.34422 | 0.0 | 0.20 Other | | 0.0361 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519950 Ave neighs/atom = 189.99375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.199757669089, Press = 1.463213971937 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58435.717 -58435.717 -58696.328 -58696.328 252.0536 252.0536 45218.712 45218.712 1841.8857 1841.8857 64000 -58425.084 -58425.084 -58689.68 -58689.68 255.90779 255.90779 45264.496 45264.496 -2050.5674 -2050.5674 Loop time of 171.351 on 1 procs for 1000 steps with 8000 atoms Performance: 0.504 ns/day, 47.598 hours/ns, 5.836 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.84 | 170.84 | 170.84 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10451 | 0.10451 | 0.10451 | 0.0 | 0.06 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.37349 | 0.37349 | 0.37349 | 0.0 | 0.22 Other | | 0.03582 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519966 Ave neighs/atom = 189.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.213198267933, Press = 0.670340435462856 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58425.084 -58425.084 -58689.68 -58689.68 255.90779 255.90779 45264.496 45264.496 -2050.5674 -2050.5674 65000 -58433.191 -58433.191 -58694 -58694 252.24512 252.24512 45234.12 45234.12 542.54938 542.54938 Loop time of 168.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.513 ns/day, 46.808 hours/ns, 5.934 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.03 | 168.03 | 168.03 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084497 | 0.084497 | 0.084497 | 0.0 | 0.05 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.35515 | 0.35515 | 0.35515 | 0.0 | 0.21 Other | | 0.03877 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519944 Ave neighs/atom = 189.99300 Neighbor list builds = 0 Dangerous builds = 0 45239.6019550985 LAMMPS calculation completed