LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000617027 secs Initial system volume: 24326.9773405119 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 = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.12262 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7197.9043 -7197.9043 -7283.9872 -7283.9872 333.15 333.15 24326.977 24326.977 3779.6116 3779.6116 1000 -7111.3028 -7111.3028 -7197.9439 -7197.9439 335.31 335.31 24543.087 24543.087 1263.8494 1263.8494 Loop time of 17.0755 on 1 procs for 1000 steps with 2000 atoms Performance: 5.060 ns/day, 4.743 hours/ns, 58.563 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.649 | 16.649 | 16.649 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094087 | 0.094087 | 0.094087 | 0.0 | 0.55 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.28635 | 0.28635 | 0.28635 | 0.0 | 1.68 Other | | 0.04622 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7111.3028 -7111.3028 -7197.9439 -7197.9439 335.31 335.31 24543.087 24543.087 1263.8494 1263.8494 2000 -7108.6002 -7108.6002 -7196.1732 -7196.1732 338.91656 338.91656 24589.93 24589.93 -1903.6005 -1903.6005 Loop time of 14.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 5.951 ns/day, 4.033 hours/ns, 68.880 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.099 | 14.099 | 14.099 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10994 | 0.10994 | 0.10994 | 0.0 | 0.76 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.29304 | 0.29304 | 0.29304 | 0.0 | 2.02 Other | | 0.01571 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340272 ave 340272 max 340272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340272 Ave neighs/atom = 170.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7108.6002 -7108.6002 -7196.1732 -7196.1732 338.91656 338.91656 24589.93 24589.93 -1903.6005 -1903.6005 3000 -7113.4642 -7113.4642 -7198.6782 -7198.6782 329.78693 329.78693 24572.592 24572.592 -1097.0879 -1097.0879 Loop time of 13.4976 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.749 hours/ns, 74.087 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.213 | 13.213 | 13.213 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072546 | 0.072546 | 0.072546 | 0.0 | 0.54 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.18392 | 0.18392 | 0.18392 | 0.0 | 1.36 Other | | 0.02855 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339914 ave 339914 max 339914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339914 Ave neighs/atom = 169.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7113.4642 -7113.4642 -7198.6782 -7198.6782 329.78693 329.78693 24572.592 24572.592 -1097.0879 -1097.0879 4000 -7107.8965 -7107.8965 -7193.0196 -7193.0196 329.43519 329.43519 24579.957 24579.957 -756.97929 -756.97929 Loop time of 11.2221 on 1 procs for 1000 steps with 2000 atoms Performance: 7.699 ns/day, 3.117 hours/ns, 89.110 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 | 10.969 | 10.969 | 10.969 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086434 | 0.086434 | 0.086434 | 0.0 | 0.77 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15202 | 0.15202 | 0.15202 | 0.0 | 1.35 Other | | 0.01503 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339940 ave 339940 max 339940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339940 Ave neighs/atom = 169.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7107.8965 -7107.8965 -7193.0196 -7193.0196 329.43519 329.43519 24579.957 24579.957 -756.97929 -756.97929 5000 -7112.9315 -7112.9315 -7199.8815 -7199.8815 336.50546 336.50546 24560.584 24560.584 -323.41473 -323.41473 Loop time of 13.6479 on 1 procs for 1000 steps with 2000 atoms Performance: 6.331 ns/day, 3.791 hours/ns, 73.271 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 | 13.323 | 13.323 | 13.323 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0464 | 0.0464 | 0.0464 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23633 | 0.23633 | 0.23633 | 0.0 | 1.73 Other | | 0.04166 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339966 ave 339966 max 339966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339966 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 328.114731041416, Press = -895.524414766443 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7112.9315 -7112.9315 -7199.8815 -7199.8815 336.50546 336.50546 24560.584 24560.584 -323.41473 -323.41473 6000 -7109.063 -7109.063 -7198.0499 -7198.0499 344.38866 344.38866 24525.598 24525.598 2777.632 2777.632 Loop time of 16.1361 on 1 procs for 1000 steps with 2000 atoms Performance: 5.354 ns/day, 4.482 hours/ns, 61.973 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.757 | 15.757 | 15.757 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097196 | 0.097196 | 0.097196 | 0.0 | 0.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25674 | 0.25674 | 0.25674 | 0.0 | 1.59 Other | | 0.02515 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339926 ave 339926 max 339926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339926 Ave neighs/atom = 169.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.016765803917, Press = -94.3838117072278 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7109.063 -7109.063 -7198.0499 -7198.0499 344.38866 344.38866 24525.598 24525.598 2777.632 2777.632 7000 -7117.7748 -7117.7748 -7200.6034 -7200.6034 320.55546 320.55546 24505.803 24505.803 3549.4712 3549.4712 Loop time of 10.9029 on 1 procs for 1000 steps with 2000 atoms Performance: 7.925 ns/day, 3.029 hours/ns, 91.719 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 | 10.659 | 10.659 | 10.659 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058318 | 0.058318 | 0.058318 | 0.0 | 0.53 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1446 | 0.1446 | 0.1446 | 0.0 | 1.33 Other | | 0.04082 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340128 ave 340128 max 340128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340128 Ave neighs/atom = 170.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.748177524986, Press = 1.83195495063705 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7117.7748 -7117.7748 -7200.6034 -7200.6034 320.55546 320.55546 24505.803 24505.803 3549.4712 3549.4712 8000 -7109.789 -7109.789 -7196.2382 -7196.2382 334.56726 334.56726 24555.816 24555.816 642.69514 642.69514 Loop time of 10.7727 on 1 procs for 1000 steps with 2000 atoms Performance: 8.020 ns/day, 2.992 hours/ns, 92.827 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07177 | 0.07177 | 0.07177 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14658 | 0.14658 | 0.14658 | 0.0 | 1.36 Other | | 0.01488 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340422 ave 340422 max 340422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340422 Ave neighs/atom = 170.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.341077832537, Press = 7.96564436912908 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7109.789 -7109.789 -7196.2382 -7196.2382 334.56726 334.56726 24555.816 24555.816 642.69514 642.69514 9000 -7111.3634 -7111.3634 -7197.9477 -7197.9477 335.0902 335.0902 24568.832 24568.832 -695.70608 -695.70608 Loop time of 14.7577 on 1 procs for 1000 steps with 2000 atoms Performance: 5.855 ns/day, 4.099 hours/ns, 67.761 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.316 | 14.316 | 14.316 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12886 | 0.12886 | 0.12886 | 0.0 | 0.87 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.29752 | 0.29752 | 0.29752 | 0.0 | 2.02 Other | | 0.01516 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339890 ave 339890 max 339890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339890 Ave neighs/atom = 169.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.524658351929, Press = -3.98925353896532 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7111.3634 -7111.3634 -7197.9477 -7197.9477 335.0902 335.0902 24568.832 24568.832 -695.70608 -695.70608 10000 -7110.5221 -7110.5221 -7197.1197 -7197.1197 335.14152 335.14152 24567.837 24567.837 -516.51245 -516.51245 Loop time of 15.2672 on 1 procs for 1000 steps with 2000 atoms Performance: 5.659 ns/day, 4.241 hours/ns, 65.500 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.827 | 14.827 | 14.827 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12635 | 0.12635 | 0.12635 | 0.0 | 0.83 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25923 | 0.25923 | 0.25923 | 0.0 | 1.70 Other | | 0.0546 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339876 ave 339876 max 339876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339876 Ave neighs/atom = 169.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.015751331486, Press = -7.89981933107574 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7110.5221 -7110.5221 -7197.1197 -7197.1197 335.14152 335.14152 24567.837 24567.837 -516.51245 -516.51245 11000 -7104.9374 -7104.9374 -7194.2847 -7194.2847 345.78326 345.78326 24566.87 24566.87 225.51636 225.51636 Loop time of 14.6067 on 1 procs for 1000 steps with 2000 atoms Performance: 5.915 ns/day, 4.057 hours/ns, 68.462 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.306 | 14.306 | 14.306 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08272 | 0.08272 | 0.08272 | 0.0 | 0.57 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.18714 | 0.18714 | 0.18714 | 0.0 | 1.28 Other | | 0.03067 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339780 ave 339780 max 339780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339780 Ave neighs/atom = 169.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.49428453143, Press = -6.57253479913108 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7104.9374 -7104.9374 -7194.2847 -7194.2847 345.78326 345.78326 24566.87 24566.87 225.51636 225.51636 12000 -7113.2128 -7113.2128 -7197.6229 -7197.6229 326.67576 326.67576 24553.949 24553.949 404.59366 404.59366 Loop time of 14.442 on 1 procs for 1000 steps with 2000 atoms Performance: 5.983 ns/day, 4.012 hours/ns, 69.243 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 | 14.072 | 14.072 | 14.072 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064479 | 0.064479 | 0.064479 | 0.0 | 0.45 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.26217 | 0.26217 | 0.26217 | 0.0 | 1.82 Other | | 0.04371 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340170 ave 340170 max 340170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340170 Ave neighs/atom = 170.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809790716949, Press = -3.45538078652143 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7113.2128 -7113.2128 -7197.6229 -7197.6229 326.67576 326.67576 24553.949 24553.949 404.59366 404.59366 13000 -7111.0535 -7111.0535 -7197.023 -7197.023 332.71088 332.71088 24554.64 24554.64 615.20862 615.20862 Loop time of 10.5258 on 1 procs for 1000 steps with 2000 atoms Performance: 8.208 ns/day, 2.924 hours/ns, 95.005 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.251 | 10.251 | 10.251 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071906 | 0.071906 | 0.071906 | 0.0 | 0.68 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.1876 | 0.1876 | 0.1876 | 0.0 | 1.78 Other | | 0.01534 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339910 ave 339910 max 339910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339910 Ave neighs/atom = 169.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793998044558, Press = 0.405410429666244 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7111.0535 -7111.0535 -7197.023 -7197.023 332.71088 332.71088 24554.64 24554.64 615.20862 615.20862 14000 -7115.7936 -7115.7936 -7200.5607 -7200.5607 328.05722 328.05722 24582.93 24582.93 -2251.7953 -2251.7953 Loop time of 10.3076 on 1 procs for 1000 steps with 2000 atoms Performance: 8.382 ns/day, 2.863 hours/ns, 97.016 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 | 10.058 | 10.058 | 10.058 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070714 | 0.070714 | 0.070714 | 0.0 | 0.69 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16366 | 0.16366 | 0.16366 | 0.0 | 1.59 Other | | 0.01497 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339906 ave 339906 max 339906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339906 Ave neighs/atom = 169.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763397112599, Press = 0.423221205992072 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PPotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7132.9416 -7132.9416 -7207.4665 -7207.4665 288.41897 288.41897 24529.4 24529.4 271.53113 271.53113 15000 -7129.8183 -7129.8183 -7204.9985 -7204.9985 290.95515 290.95515 24549.049 24549.049 -813.48731 -813.48731 Loop time of 13.4716 on 1 procs for 1000 steps with 2000 atoms Performance: 6.413 ns/day, 3.742 hours/ns, 74.230 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.168 | 13.168 | 13.168 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 0.33 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.24355 | 0.24355 | 0.24355 | 0.0 | 1.81 Other | | 0.01491 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340100 ave 340100 max 340100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340100 Ave neighs/atom = 170.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760432500807, Press = 2.67320419298597 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7129.8183 -7129.8183 -7204.9985 -7204.9985 290.95515 290.95515 24549.049 24549.049 -813.48731 -813.48731 16000 -7134.3127 -7134.3127 -7210.0262 -7210.0262 293.01903 293.01903 24514.854 24514.854 1066.4366 1066.4366 Loop time of 16.41 on 1 procs for 1000 steps with 2000 atoms Performance: 5.265 ns/day, 4.558 hours/ns, 60.938 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.993 | 15.993 | 15.993 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.77 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25701 | 0.25701 | 0.25701 | 0.0 | 1.57 Other | | 0.03309 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339920 ave 339920 max 339920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339920 Ave neighs/atom = 169.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.612923791372, Press = -1.85019503930127 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7134.3127 -7134.3127 -7210.0262 -7210.0262 293.01903 293.01903 24514.854 24514.854 1066.4366 1066.4366 17000 -7130.6966 -7130.6966 -7206.7329 -7206.7329 294.26816 294.26816 24595.924 24595.924 -4564.3316 -4564.3316 Loop time of 17.4832 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.856 hours/ns, 57.198 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.991 | 16.991 | 16.991 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082173 | 0.082173 | 0.082173 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39469 | 0.39469 | 0.39469 | 0.0 | 2.26 Other | | 0.01506 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339930 ave 339930 max 339930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339930 Ave neighs/atom = 169.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.520102238834, Press = 3.83014217519756 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7130.6966 -7130.6966 -7206.7329 -7206.7329 294.26816 294.26816 24595.924 24595.924 -4564.3316 -4564.3316 18000 -7132.0701 -7132.0701 -7207.703 -7207.703 292.70709 292.70709 24489.135 24489.135 3446.5118 3446.5118 Loop time of 10.1676 on 1 procs for 1000 steps with 2000 atoms Performance: 8.498 ns/day, 2.824 hours/ns, 98.351 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9636 | 9.9636 | 9.9636 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057145 | 0.057145 | 0.057145 | 0.0 | 0.56 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13156 | 0.13156 | 0.13156 | 0.0 | 1.29 Other | | 0.01533 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339410 ave 339410 max 339410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339410 Ave neighs/atom = 169.705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.571902104374, Press = 1.42891240371963 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7132.0701 -7132.0701 -7207.703 -7207.703 292.70709 292.70709 24489.135 24489.135 3446.5118 3446.5118 19000 -7130.6485 -7130.6485 -7206.4567 -7206.4567 293.38549 293.38549 24562.107 24562.107 -2018.3058 -2018.3058 Loop time of 10.6182 on 1 procs for 1000 steps with 2000 atoms Performance: 8.137 ns/day, 2.949 hours/ns, 94.178 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.332 | 10.332 | 10.332 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058571 | 0.058571 | 0.058571 | 0.0 | 0.55 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21248 | 0.21248 | 0.21248 | 0.0 | 2.00 Other | | 0.01542 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340012 ave 340012 max 340012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340012 Ave neighs/atom = 170.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.6663541554, Press = -0.837008290271125 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7130.6485 -7130.6485 -7206.4567 -7206.4567 293.38549 293.38549 24562.107 24562.107 -2018.3058 -2018.3058 20000 -7130.9091 -7130.9091 -7206.6602 -7206.6602 293.1645 293.1645 24520.727 24520.727 1141.1736 1141.1736 Loop time of 10.0657 on 1 procs for 1000 steps with 2000 atoms Performance: 8.584 ns/day, 2.796 hours/ns, 99.348 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8214 | 9.8214 | 9.8214 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045267 | 0.045267 | 0.045267 | 0.0 | 0.45 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.1842 | 0.1842 | 0.1842 | 0.0 | 1.83 Other | | 0.0148 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339714 ave 339714 max 339714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339714 Ave neighs/atom = 169.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.692787493032, Press = 3.12276528465012 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7130.9091 -7130.9091 -7206.6602 -7206.6602 293.1645 293.1645 24520.727 24520.727 1141.1736 1141.1736 21000 -7131.0585 -7131.0585 -7205.0392 -7205.0392 286.31306 286.31306 24539.252 24539.252 -88.826726 -88.826726 Loop time of 14.9083 on 1 procs for 1000 steps with 2000 atoms Performance: 5.795 ns/day, 4.141 hours/ns, 67.077 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.482 | 14.482 | 14.482 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098974 | 0.098974 | 0.098974 | 0.0 | 0.66 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26342 | 0.26342 | 0.26342 | 0.0 | 1.77 Other | | 0.06396 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339892 ave 339892 max 339892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339892 Ave neighs/atom = 169.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878305981526, Press = -2.67676358851834 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7131.0585 -7131.0585 -7205.0392 -7205.0392 286.31306 286.31306 24539.252 24539.252 -88.826726 -88.826726 22000 -7131.1148 -7131.1148 -7206.0169 -7206.0169 289.87885 289.87885 24542.222 24542.222 -437.0384 -437.0384 Loop time of 10.0477 on 1 procs for 1000 steps with 2000 atoms Performance: 8.599 ns/day, 2.791 hours/ns, 99.525 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8098 | 9.8098 | 9.8098 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0579 | 0.0579 | 0.0579 | 0.0 | 0.58 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 1.64 Other | | 0.01509 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339856 ave 339856 max 339856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339856 Ave neighs/atom = 169.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905949168107, Press = 6.32102737596338 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7131.1148 -7131.1148 -7206.0169 -7206.0169 289.87885 289.87885 24542.222 24542.222 -437.0384 -437.0384 23000 -7130.3172 -7130.3172 -7207.5477 -7207.5477 298.88994 298.88994 24515.887 24515.887 1506.126 1506.126 Loop time of 10.2546 on 1 procs for 1000 steps with 2000 atoms Performance: 8.425 ns/day, 2.849 hours/ns, 97.517 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.037 | 10.037 | 10.037 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058696 | 0.058696 | 0.058696 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14423 | 0.14423 | 0.14423 | 0.0 | 1.41 Other | | 0.01507 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339846 ave 339846 max 339846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339846 Ave neighs/atom = 169.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946992636217, Press = -3.7513571429611 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7130.3172 -7130.3172 -7207.5477 -7207.5477 298.88994 298.88994 24515.887 24515.887 1506.126 1506.126 24000 -7129.6738 -7129.6738 -7205.1794 -7205.1794 292.21454 292.21454 24556.394 24556.394 -1325.5902 -1325.5902 Loop time of 9.95137 on 1 procs for 1000 steps with 2000 atoms Performance: 8.682 ns/day, 2.764 hours/ns, 100.489 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7582 | 9.7582 | 9.7582 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056411 | 0.056411 | 0.056411 | 0.0 | 0.57 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 1.22 Other | | 0.01522 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Hin Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340192 ave 340192 max 340192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340192 Ave neighs/atom = 170.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479457757972, Press = 2.52647286016157 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7119.358 -7119.358 -7203.0911 -7203.0911 324.05538 324.05538 24564.641 24564.641 -1245.6542 -1245.6542 25000 -7125.5954 -7125.5954 -7202.6122 -7202.6122 298.06291 298.06291 24559.065 24559.065 -1102.6919 -1102.6919 Loop time of 14.8001 on 1 procs for 1000 steps with 2000 atoms Performance: 5.838 ns/day, 4.111 hours/ns, 67.567 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.445 | 14.445 | 14.445 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092595 | 0.092595 | 0.092595 | 0.0 | 0.63 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24755 | 0.24755 | 0.24755 | 0.0 | 1.67 Other | | 0.0147 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339738 ave 339738 max 339738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339738 Ave neighs/atom = 169.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.330530245979, Press = -2.85977614392329 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7125.5954 -7125.5954 -7202.6122 -7202.6122 298.06291 298.06291 24559.065 24559.065 -1102.6919 -1102.6919 26000 -7120.9282 -7120.9282 -7203.576 -7203.576 319.85571 319.85571 24525.223 24525.223 1576.3867 1576.3867 Loop time of 13.3873 on 1 procs for 1000 steps with 2000 atoms Performance: 6.454 ns/day, 3.719 hours/ns, 74.698 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 | 13.038 | 13.038 | 13.038 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084033 | 0.084033 | 0.084033 | 0.0 | 0.63 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24986 | 0.24986 | 0.24986 | 0.0 | 1.87 Other | | 0.01491 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339972 ave 339972 max 339972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339972 Ave neighs/atom = 169.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.279852298339, Press = -1.55307674997604 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7120.9282 -7120.9282 -7203.576 -7203.576 319.85571 319.85571 24525.223 24525.223 1576.3867 1576.3867 27000 -7119.0379 -7119.0379 -7200.8639 -7200.8639 316.67536 316.67536 24551.982 24551.982 -14.72874 -14.72874 Loop time of 10.9643 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.205 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.708 | 10.708 | 10.708 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048772 | 0.048772 | 0.048772 | 0.0 | 0.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19271 | 0.19271 | 0.19271 | 0.0 | 1.76 Other | | 0.01517 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340030 ave 340030 max 340030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340030 Ave neighs/atom = 170.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267988258669, Press = 1.39966014921036 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7119.0379 -7119.0379 -7200.8639 -7200.8639 316.67536 316.67536 24551.982 24551.982 -14.72874 -14.72874 28000 -7124.1436 -7124.1436 -7204.0591 -7204.0591 309.28126 309.28126 24559.513 24559.513 -1161.1894 -1161.1894 Loop time of 10.7218 on 1 procs for 1000 steps with 2000 atoms Performance: 8.058 ns/day, 2.978 hours/ns, 93.268 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 | 10.468 | 10.468 | 10.468 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044768 | 0.044768 | 0.044768 | 0.0 | 0.42 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.19362 | 0.19362 | 0.19362 | 0.0 | 1.81 Other | | 0.01492 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339782 ave 339782 max 339782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339782 Ave neighs/atom = 169.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.307680431884, Press = -1.78472748449207 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7124.1436 -7124.1436 -7204.0591 -7204.0591 309.28126 309.28126 24559.513 24559.513 -1161.1894 -1161.1894 29000 -7120.3888 -7120.3888 -7199.0846 -7199.0846 304.56102 304.56102 24536.374 24536.374 1330.7413 1330.7413 Loop time of 8.56942 on 1 procs for 1000 steps with 2000 atoms Performance: 10.082 ns/day, 2.380 hours/ns, 116.694 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.382 | 8.382 | 8.382 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043931 | 0.043931 | 0.043931 | 0.0 | 0.51 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 1.51 Other | | 0.01443 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339616 ave 339616 max 339616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339616 Ave neighs/atom = 169.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.241546030897, Press = -1.10366496167981 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7120.3888 -7120.3888 -7199.0846 -7199.0846 304.56102 304.56102 24536.374 24536.374 1330.7413 1330.7413 30000 -7117.9183 -7117.9183 -7199.2345 -7199.2345 314.70178 314.70178 24551.38 24551.38 260.5938 260.5938 Loop time of 10.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 8.562 ns/day, 2.803 hours/ns, 99.097 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8576 | 9.8576 | 9.8576 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070946 | 0.070946 | 0.070946 | 0.0 | 0.70 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14771 | 0.14771 | 0.14771 | 0.0 | 1.46 Other | | 0.01478 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339974 ave 339974 max 339974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339974 Ave neighs/atom = 169.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.199594995179, Press = 0.955484861493056 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7117.9183 -7117.9183 -7199.2345 -7199.2345 314.70178 314.70178 24551.38 24551.38 260.5938 260.5938 31000 -7122.2736 -7122.2736 -7203.152 -7203.152 313.00774 313.00774 24572.521 24572.521 -2025.2244 -2025.2244 Loop time of 10.1417 on 1 procs for 1000 steps with 2000 atoms Performance: 8.519 ns/day, 2.817 hours/ns, 98.603 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 | 9.8943 | 9.8943 | 9.8943 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074126 | 0.074126 | 0.074126 | 0.0 | 0.73 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 1.56 Other | | 0.01477 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339534 ave 339534 max 339534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339534 Ave neighs/atom = 169.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.294082947368, Press = -2.73339031647288 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memolocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7131.5092 -7131.5092 -7207.9106 -7207.9106 295.68143 295.68143 24562.444 24562.444 -2167.0957 -2167.0957 32000 -7132.0673 -7132.0673 -7206.6849 -7206.6849 288.77767 288.77767 24505.43 24505.43 2317.2165 2317.2165 Loop time of 8.83972 on 1 procs for 1000 steps with 2000 atoms Performance: 9.774 ns/day, 2.455 hours/ns, 113.126 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 | 8.5949 | 8.5949 | 8.5949 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056644 | 0.056644 | 0.056644 | 0.0 | 0.64 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17372 | 0.17372 | 0.17372 | 0.0 | 1.97 Other | | 0.01446 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339582 ave 339582 max 339582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339582 Ave neighs/atom = 169.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.722926003348, Press = 0.734355022127804 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7132.0673 -7132.0673 -7206.6849 -7206.6849 288.77767 288.77767 24505.43 24505.43 2317.2165 2317.2165 33000 -7133.763 -7133.763 -7209.5762 -7209.5762 293.40498 293.40498 24554.464 24554.464 -1886.4751 -1886.4751 Loop time of 13.3042 on 1 procs for 1000 steps with 2000 atoms Performance: 6.494 ns/day, 3.696 hours/ns, 75.164 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.965 | 12.965 | 12.965 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083906 | 0.083906 | 0.083906 | 0.0 | 0.63 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24069 | 0.24069 | 0.24069 | 0.0 | 1.81 Other | | 0.01492 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340176 ave 340176 max 340176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340176 Ave neighs/atom = 170.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.701254922042, Press = 0.00117732411567456 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7133.763 -7133.763 -7209.5762 -7209.5762 293.40498 293.40498 24554.464 24554.464 -1886.4751 -1886.4751 34000 -7130.6169 -7130.6169 -7206.8203 -7206.8203 294.91481 294.91481 24521.408 24521.408 1057.3382 1057.3382 Loop time of 13.3653 on 1 procs for 1000 steps with 2000 atoms Performance: 6.465 ns/day, 3.713 hours/ns, 74.821 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21429 | 0.21429 | 0.21429 | 0.0 | 1.60 Other | | 0.01549 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339490 ave 339490 max 339490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339490 Ave neighs/atom = 169.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683153942865, Press = 1.77630655175475 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7130.6169 -7130.6169 -7206.8203 -7206.8203 294.91481 294.91481 24521.408 24521.408 1057.3382 1057.3382 35000 -7138.3598 -7138.3598 -7210.6795 -7210.6795 279.88471 279.88471 24531.418 24531.418 -507.15824 -507.15824 Loop time of 10.2631 on 1 procs for 1000 steps with 2000 atoms Performance: 8.418 ns/day, 2.851 hours/ns, 97.436 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.051 | 10.051 | 10.051 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046493 | 0.046493 | 0.046493 | 0.0 | 0.45 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 1.47 Other | | 0.01469 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339752 ave 339752 max 339752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339752 Ave neighs/atom = 169.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.634898975316, Press = -0.57641106707103 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7138.3598 -7138.3598 -7210.6795 -7210.6795 279.88471 279.88471 24531.418 24531.418 -507.15824 -507.15824 36000 -7131.3199 -7131.3199 -7207.1468 -7207.1468 293.45829 293.45829 24527.898 24527.898 489.64624 489.64624 Loop time of 15.7891 on 1 procs for 1000 steps with 2000 atoms Performance: 5.472 ns/day, 4.386 hours/ns, 63.335 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.401 | 15.401 | 15.401 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12388 | 0.12388 | 0.12388 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22331 | 0.22331 | 0.22331 | 0.0 | 1.41 Other | | 0.04087 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339652 ave 339652 max 339652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339652 Ave neighs/atom = 169.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.570394272411, Press = 3.31891350573803 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7131.3199 -7131.3199 -7207.1468 -7207.1468 293.45829 293.45829 24527.898 24527.898 489.64624 489.64624 37000 -7135.4565 -7135.4565 -7208.955 -7208.955 284.4468 284.4468 24518.104 24518.104 870.04316 870.04316 Loop time of 10.9914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.980 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.647 | 10.647 | 10.647 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071368 | 0.071368 | 0.071368 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24456 | 0.24456 | 0.24456 | 0.0 | 2.22 Other | | 0.0282 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339830 ave 339830 max 339830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339830 Ave neighs/atom = 169.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.524447960931, Press = -1.81779127821535 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7135.4565 -7135.4565 -7208.955 -7208.955 284.4468 284.4468 24518.104 24518.104 870.04316 870.04316 38000 -7131.937 -7131.937 -7207.6476 -7207.6476 293.00789 293.00789 24554.263 24554.263 -1581.4273 -1581.4273 Loop time of 10.7003 on 1 procs for 1000 steps with 2000 atoms Performance: 8.075 ns/day, 2.972 hours/ns, 93.456 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058382 | 0.058382 | 0.058382 | 0.0 | 0.55 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 1.48 Other | | 0.01537 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339820 ave 339820 max 339820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339820 Ave neighs/atom = 169.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.511262703317, Press = 1.87958666114219 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7131.937 -7131.937 -7207.6476 -7207.6476 293.00789 293.00789 24554.263 24554.263 -1581.4273 -1581.4273 39000 -7131.2654 -7131.2654 -7206.6323 -7206.6323 291.67767 291.67767 24519.66 24519.66 1218.8797 1218.8797 Loop time of 10.5time of 17.703 on 1 procs for 1000 steps with 2000 atoms Performance: 4.881 ns/day, 4.918 hours/ns, 56.488 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.28 | 17.28 | 17.28 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14517 | 0.14517 | 0.14517 | 0.0 | 0.82 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25062 | 0.25062 | 0.25062 | 0.0 | 1.42 Other | | 0.02705 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339972 ave 339972 max 339972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339972 Ave neighs/atom = 169.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424192864837, Press = -1.21304718486331 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7120.3816 -7120.3816 -7199.5774 -7199.5774 306.49612 306.49612 24563.164 24563.164 -855.691 -855.691 40000 -7122.6702 -7122.6702 -7203.8564 -7203.8564 314.19902 314.19902 24519.952 24519.952 1953.6442 1953.6442 Loop time of 10.5227 on 1 procs for 1000 steps with 2000 atoms Performance: 8.211 ns/day, 2.923 hours/ns, 95.033 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.271 | 10.271 | 10.271 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072623 | 0.072623 | 0.072623 | 0.0 | 0.69 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 1.55 Other | | 0.01612 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340016 ave 340016 max 340016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340016 Ave neighs/atom = 170.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359568268381, Press = -0.982260545317511 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7122.6702 -7122.6702 -7203.8564 -7203.8564 314.19902 314.19902 24519.952 24519.952 1953.6442 1953.6442 41000 -7119.9128 -7119.9128 -7202.278 -7202.278 318.76167 318.76167 24563.389 24563.389 -1165.9577 -1165.9577 Loop time of 14.3455 on 1 procs for 1000 steps with 2000 atoms Performance: 6.023 ns/day, 3.985 hours/ns, 69.708 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.994 | 13.994 | 13.994 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081235 | 0.081235 | 0.081235 | 0.0 | 0.57 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23253 | 0.23253 | 0.23253 | 0.0 | 1.62 Other | | 0.03777 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340186 ave 340186 max 340186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340186 Ave neighs/atom = 170.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.346259773341, Press = 0.765505102683243 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7119.9128 -7119.9128 -7202.278 -7202.278 318.76167 318.76167 24563.389 24563.389 -1165.9577 -1165.9577 42000 -7122.7696 -7122.7696 -7202.7307 -7202.7307 309.45753 309.45753 24570.635 24570.635 -1894.1902 -1894.1902 Loop time of 16.5863 on 1 procs for 1000 steps with 2000 atoms Performance: 5.209 ns/day, 4.607 hours/ns, 60.291 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.183 | 16.183 | 16.183 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096827 | 0.096827 | 0.096827 | 0.0 | 0.58 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29072 | 0.29072 | 0.29072 | 0.0 | 1.75 Other | | 0.01534 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339726 ave 339726 max 339726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339726 Ave neighs/atom = 169.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361249312312, Press = -3.00991320767666 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7122.7696 -7122.7696 -7202.7307 -7202.7307 309.45753 309.45753 24570.635 24570.635 -1894.1902 -1894.1902 43000 -7120.8778 -7120.8778 -7204.3688 -7204.3688 323.11896 323.11896 24510.754 24510.754 2605.7624 2605.7624 Loop time of 10.461 on 1 procs for 1000 steps with 2000 atoms Performance: 8.259 ns/day, 2.906 hours/ns, 95.593 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.161 | 10.161 | 10.161 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093041 | 0.093041 | 0.093041 | 0.0 | 0.89 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17911 | 0.17911 | 0.17911 | 0.0 | 1.71 Other | | 0.02799 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339776 ave 339776 max 339776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339776 Ave neighs/atom = 169.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372144497027, Press = -0.199584648812575 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7120.8.7835 -7205.2645 -7205.2645 295.98919 295.98919 24548.038 24548.038 -712.95282 -712.95282 44000 -7132.7479 -7132.7479 -7208.9158 -7208.9158 294.77755 294.77755 24516.011 24516.011 1170.2676 1170.2676 Loop time of 16.4722 on 1 procs for 1000 steps with 2000 atoms Performance: 5.245 ns/day, 4.576 hours/ns, 60.708 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.026 | 16.026 | 16.026 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087722 | 0.087722 | 0.087722 | 0.0 | 0.53 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32493 | 0.32493 | 0.32493 | 0.0 | 1.97 Other | | 0.03334 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339786 ave 339786 max 339786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339786 Ave neighs/atom = 169.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.623541647008, Press = 0.467879180461802 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7132.7479 -7132.7479 -7208.9158 -7208.9158 294.77755 294.77755 24516.011 24516.011 1170.2676 1170.2676 45000 -7128.2907 -7128.2907 -7205.9868 -7205.9868 300.69172 300.69172 24563.044 24563.044 -1936.6978 -1936.6978 Loop time of 12.1843 on 1 procs for 1000 steps with 2000 atoms Performance: 7.091 ns/day, 3.385 hours/ns, 82.073 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.905 | 11.905 | 11.905 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072009 | 0.072009 | 0.072009 | 0.0 | 0.59 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19233 | 0.19233 | 0.19233 | 0.0 | 1.58 Other | | 0.01542 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339886 ave 339886 max 339886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339886 Ave neighs/atom = 169.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.69055813764, Press = -0.156851477125812 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7128.2907 -7128.2907 -7205.9868 -7205.9868 300.69172 300.69172 24563.044 24563.044 -1936.6978 -1936.6978 46000 -7131.747 -7131.747 -7207.5477 -7207.5477 293.35665 293.35665 24507.311 24507.311 2031.7871 2031.7871 Loop time of 15.6848 on 1 procs for 1000 steps with 2000 atoms Performance: 5.509 ns/day, 4.357 hours/ns, 63.756 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.307 | 15.307 | 15.307 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17371 | 0.17371 | 0.17371 | 0.0 | 1.11 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.17161 | 0.17161 | 0.17161 | 0.0 | 1.09 Other | | 0.03268 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339628 ave 339628 max 339628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339628 Ave neighs/atom = 169.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.715685867889, Press = 1.56734464562574 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7131.747 -7131.747 -7207.5477 -7207.5477 293.35665 293.35665 24507.311 24507.311 2031.7871 2031.7871 47000 -7128.5986 -7128.5986 -7206.1252 -7206.1252 300.03588 300.03588 24558.393 24558.393 -1581.1951 -1581.1951 Loop time of 8.93925 on 1 procs for 1000 steps with 2000 atoms Performance: 9.665 ns/day, 2.483 hours/ns, 111.866 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7462 | 8.7462 | 8.7462 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045204 | 0.045204 | 0.045204 | 0.0 | 0.51 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.13279 | 0.13279 | 0.13279 | 0.0 | 1.49 Other | | 0.01502 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340236 ave 340236 max 340236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340236 Ave neighs/atom = 170.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802318345549, Press = -1.86410113943806 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7128.5986 -7128.5986 -7206.1252 -7206.1252 300.03588 300.03588 24558.393 24558.393 -1581.1951 -1581.1951 48000 -7131.8379 -7131.8379 -7207.4788 -7207.4788 292.73831 292.73831 24534.619 24534.619 -98.353175 -98.353175 Loop time of 11.7656 on 1 procs for 1000 steps with 2000 atoms Performance: 7.343 ns/day, 3.268 hours/ns, 84.993 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.51 | 11.51 | 11.51 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043454 | 0.043454 | 0.043454 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19781 | 0.19781 | 0.19781 | 0.0 | 1.68 Other | | 0.01439 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340034 ave 340034 max 340034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340034 Ave neighs/atom = 170.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823182714732, Press = 1.29241526408221 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7131.8379 -7131.8379 -7207.4788 -7207.4788 292.73831 292.73831 24534.619 24534.619 -98.353175 -98.353175 49000 -7132.9792 -7132.9792 -7208.1818 -7208.1818 291.04209 291.04209 24528.898 24528.898 211.7415 211.7415 Loop time of 7.59969 on 1 procs for 1000 steps with 2000 atoms Performance: 11.369 ns/day, 2.111 hours/ns, 131.584 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4087 | 7.4087 | 7.4087 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044679 | 0.044679 | 0.044679 | 0.0 | 0.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13173 | 0.13173 | 0.13173 | 0.0 | 1.73 Other | | 0.0145 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339890 ave 339890 max 339890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339890 Ave neighs/atom = 169.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832760389857, Press = -0.122284189219985 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7132.9792 -7132.9792 -7208.1818 -7208.1818 291.04209 291.04209 24528.898 24528.898 211.7415 211.7415 50000 -7131.6046 -7131.6046 -7206.4027 -7206.4027 289.47625 289.47625 24540.007 24540.007 -334.81612 -334.81612 Loop time of 8.71708 on 1 procs for 1000 steps with 2000 atoms Performance: 9.912 ns/day, 2.421 hours/ns, 114.717 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5188 | 8.5188 | 8.5188 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044587 | 0.044587 | 0.044587 | 0.0 | 0.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13894 | 0.13894 | 0.13894 | 0.0 | 1.59 Other | | 0.01475 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340128 ave 340128 max 340128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340128 Ave neighs/atom = 170.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774526906264, Press = 0.377675784081472 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7131.6046 -7131.6046 -7206.4027 -7206.4027 289.47625 289.47625 24540.007 24540.007 -334.81612 -334.81612 51000 -7133.9732 -7133.9732 -7208.4509 -7208.4509 288.23658 288.23658 24514.644 24514.644 1322.6081 1322.6081 Loop time of 9.15074 on 1 procs for 1000 steps with 2000 atoms Performance: 9.442 ns/day, 2.542 hours/ns, 109.281 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9099 | 8.9099 | 8.9099 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04499 | 0.04499 | 0.04499 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 1.83 Other | | 0.02808 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339996 ave 339996 max 339996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339996 Ave neighs/atom = 169.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781307471674, Press = -0.320604600451106 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7133.9732 -7133.9732 -7208.4509 -7208.4509 288.23658 288.23658 24514.644 24514.644 1322.6081 1322.6081 52000 -7136.263 -7136.263 -7209.1806 -7209.1806 282.19883 282.19883 24570.701 24570.701 -3195.8446 -3195.8446 Loop time of 8.86598 on 1 procs for 1000 steps with 2000 atoms Performance: 9.745 ns/day, 2.463 hours/ns, 112.791 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 | 8.6858 | 8.6858 | 8.6858 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045136 | 0.045136 | 0.045136 | 0.0 | 0.51 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12003 | 0.12003 | 0.12003 | 0.0 | 1.35 Other | | 0.01499 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339918 ave 339918 max 339918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339918 Ave neighs/atom = 169.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764487850457, Press = 0.346756247446371 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7136.263 -7136.263 -7209.1806 -7209.1806 282.19883 282.19883 24570.701 24570.701 -3195.8446 -3195.8446 53000 -7129.9263 -7129.9263 -7207.1059 -7207.1059 298.69302 298.69302 24492.214 24492.214 3361.076 3361.076 Loop time of 8.47326 on 1 procs for 1000 steps with 2000 atoms Performance: 10.197 ns/day, 2.354 hours/ns, 118.018 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.296 | 8.296 | 8.296 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044288 | 0.044288 | 0.044288 | 0.0 | 0.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.11823 | 0.11823 | 0.11823 | 0.0 | 1.40 Other | | 0.01472 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339628 ave 339628 max 339628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339628 Ave neighs/atom = 169.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740103543981, Press = 0.495054176753509 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7129.9263 -7129.9263 -7207.1059 -7207.1059 298.69302 298.69302 24492.214 24492.214 3361.076 3361.076 54000 -7132.7445 -7132.7445 -7208.4016 -7208.4016 292.80071 292.80071 24563.311 24563.311 -2442.3 -2442.3 Loop time of 8.75203 on 1 procs for 1000 steps with 2000 atoms Performance: 9.872 ns/day, 2.431 hours/ns, 114.259 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5288 | 8.5288 | 8.5288 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048252 | 0.048252 | 0.048252 | 0.0 | 0.55 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.15973 | 0.15973 | 0.15973 | 0.0 | 1.83 Other | | 0.01515 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340162 ave 340162 max 340162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340162 Ave neighs/atom = 170.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732098198907, Press = -0.372634895748017 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7132.7445 -7132.7445 -7208.4016 -7208.4016 292.80071 292.80071 24563.311 24563.311 -2442.3 -2442.3 55000 -7129.9941 -7129.9941 -7207.4859 -7207.4859 299.90143 299.90143 24522.954 24522.954 907.52719 907.52719 Loop time of 9.42655 on 1 procs for 1000 steps with 2000 atoms Performance: 9.166 ns/day, 2.618 hours/ns, 106.083 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2214 | 9.2214 | 9.2214 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057276 | 0.057276 | 0.057276 | 0.0 | 0.61 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.13326 | 0.13326 | 0.13326 | 0.0 | 1.41 Other | | 0.01462 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339370 ave 339370 max 339370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339370 Ave neighs/atom = 169.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794999300172, Press = 1.06246832011183 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7129.9941 -7129.9941 -7207.4859 -7207.4859 299.90143 299.90143 24522.954 24522.954 907.52719 907.52719 56000 -7133.084 -7133.084 -7208.9747 -7208.9747 293.70489 293.70489 24534.476 24534.476 -263.09618 -263.09618 Loop time of 8.25599 on 1 procs for 1000 steps with 2000 atoms Performance: 10.465 ns/day, 2.293 hours/ns, 121.124 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0641 | 8.0641 | 8.0641 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046292 | 0.046292 | 0.046292 | 0.0 | 0.56 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.13028 | 0.13028 | 0.13028 | 0.0 | 1.58 Other | | 0.01521 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339730 ave 339730 max 339730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339730 Ave neighs/atom = 169.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845551901384, Press = -0.564438444410453 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7133.084 -7133.084 -7208.9747 -7208.9747 293.70489 293.70489 24534.476 24534.476 -263.09618 -263.09618 57000 -7129.2075 -7129.2075 -7205.2508 -7205.2508 294.29526 294.29526 24549.46 24549.46 -860.89365 -860.89365 Loop time of 8.84901 on 1 procs for 1000 steps with 2000 atoms Performance: 9.764 ns/day, 2.458 hours/ns, 113.007 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6232 | 8.6232 | 8.6232 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062674 | 0.062674 | 0.062674 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13737 | 0.13737 | 0.13737 | 0.0 | 1.55 Other | | 0.02576 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339744 ave 339744 max 339744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339744 Ave neighs/atom = 169.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88760990161, Press = 0.864282167001419 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7129.2075 -7129.2075 -7205.2508 -7205.2508 294.29526 294.29526 24549.46 24549.46 -860.89365 -860.89365 58000 -7133.3579 -7133.3579 -7207.9356 -7207.9356 288.62376 288.62376 24519.203 24519.203 969.35103 969.35103 Loop time of 9.78739 on 1 procs for 1000 steps with 2000 atoms Performance: 8.828 ns/day, 2.719 hours/ns, 102.172 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 | 9.532 | 9.532 | 9.532 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070869 | 0.070869 | 0.070869 | 0.0 | 0.72 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16967 | 0.16967 | 0.16967 | 0.0 | 1.73 Other | | 0.01485 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339630 ave 339630 max 339630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339630 Ave neighs/atom = 169.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892316931069, Press = -0.0620813811789587 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7133.3579 -7133.3579 -7207.9356 -7207.9356 288.62376 288.62376 24519.203 24519.203 969.35103 969.35103 59000 -7128.9096 -7128.9096 -7206.3533 -7206.3533 299.71533 299.71533 24550.53 24550.53 -936.23184 -936.23184 Loop time of 9.4193 on 1 procs for 1000 steps with 2000 atoms Performance: 9.173 ns/day, 2.616 hours/ns, 106.165 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2094 | 9.2094 | 9.2094 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044681 | 0.044681 | 0.044681 | 0.0 | 0.47 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 1.60 Other | | 0.01477 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339648 ave 339648 max 339648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339648 Ave neighs/atom = 169.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904718559493, Press = 0.344377957049417 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7128.9096 -7128.9096 -7206.3533 -7206.3533 299.71533 299.71533 24550.53 24550.53 -936.23184 -936.23184 60000 -7136.8522 -7136.8522 -7210.2176 -7210.2176 283.9318 283.9318 24496.693 24496.693 2328.0032 2328.0032 Loop time of 8.97091 on 1 procs for 1000 steps with 2000 atoms Performance: 9.631 ns/day, 2.492 hours/ns, 111.471 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7636 | 8.7636 | 8.7636 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057091 | 0.057091 | 0.057091 | 0.0 | 0.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12987 | 0.12987 | 0.12987 | 0.0 | 1.45 Other | | 0.02028 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339718 ave 339718 max 339718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339718 Ave neighs/atom = 169.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882126592934, Press = -0.380575160607709 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7136.8522 -7136.8522 -7210.2176 -7210.2176 283.9318 283.9318 24496.693 24496.693 2328.0032 2328.0032 61000 -7130.3443 -7130.3443 -7208.8687 -7208.8687 303.89773 303.89773 24588.439 24588.439 -4262.4791 -4262.4791 Loop time of 7.73358 on 1 procs for 1000 steps with 2000 atoms Performance: 11.172 ns/day, 2.148 hours/ns, 129.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5484 | 7.5484 | 7.5484 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046031 | 0.046031 | 0.046031 | 0.0 | 0.60 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12366 | 0.12366 | 0.12366 | 0.0 | 1.60 Other | | 0.01549 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339884 ave 339884 max 339884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339884 Ave neighs/atom = 169.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865762121174, Press = 0.22162899636057 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7130.3443 -7130.3443 -7208.8687 -7208.8687 303.89773 303.89773 24588.439 24588.439 -4262.4791 -4262.4791 62000 -7133.7546 -7133.7546 -7207.5104 -7207.5104 285.44259 285.44259 24491.644 24491.644 3164.9831 3164.9831 Loop time of 8.913 on 1 procs for 1000 steps with 2000 atoms Performance: 9.694 ns/day, 2.476 hours/ns, 112.196 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7283 | 8.7283 | 8.7283 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045975 | 0.045975 | 0.045975 | 0.0 | 0.52 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 1.38 Other | | 0.01544 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339478 ave 339478 max 339478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339478 Ave neighs/atom = 169.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855490718246, Press = 0.448098586775527 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7133.7546 -7133.7546 -7207.5104 -7207.5104 285.44259 285.44259 24491.644 24491.644 3164.9831 3164.9831 63000 -7128.614 -7128.614 -7203.4875 -7203.4875 289.76816 289.76816 24555.619 24555.619 -984.97305 -984.97305 Loop time of 8.50299 on 1 procs for 1000 steps with 2000 atoms Performance: 10.161 ns/day, 2.362 hours/ns, 117.606 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2688 | 8.2688 | 8.2688 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058441 | 0.058441 | 0.058441 | 0.0 | 0.69 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1341 | 0.1341 | 0.1341 | 0.0 | 1.58 Other | | 0.04159 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340220 ave 340220 max 340220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340220 Ave neighs/atom = 170.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879961904693, Press = -0.052252520684276 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7128.614 -7128.614 -7203.4875 -7203.4875 289.76816 289.76816 24555.619 24555.619 -984.97305 -984.97305 64000 -7131.7561 -7131.7561 -7205.9747 -7205.9747 287.23358 287.23358 24527.655 24527.655 699.36368 699.36368 Loop time of 7.49896 on 1 procs for 1000 steps with 2000 atoms Performance: 11.522 ns/day, 2.083 hours/ns, 133.352 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3066 | 7.3066 | 7.3066 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044476 | 0.044476 | 0.044476 | 0.0 | 0.59 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13298 | 0.13298 | 0.13298 | 0.0 | 1.77 Other | | 0.01484 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339676 ave 339676 max 339676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339676 Ave neighs/atom = 169.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852799641049, Press = 0.419497437683305 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7131.7561 -7131.7561 -7205.9747 -7205.9747 287.23358 287.23358 24527.655 24527.655 699.36368 699.36368 65000 -7133.9288 -7133.9288 -7209.3142 -7209.3142 291.74932 291.74932 24535.059 24535.059 -331.93766 -331.93766 Loop time of 8.00329 on 1 procs for 1000 steps with 2000 atoms Performance: 10.796 ns/day, 2.223 hours/ns, 124.949 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8061 | 7.8061 | 7.8061 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044793 | 0.044793 | 0.044793 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12434 | 0.12434 | 0.12434 | 0.0 | 1.55 Other | | 0.02802 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340012 ave 340012 max 340012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340012 Ave neighs/atom = 170.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8357076962, Press = -0.31978164473817 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7133.9288 -7133.9288 -7209.3142 -7209.3142 291.74932 291.74932 24535.059 24535.059 -331.93766 -331.93766 66000 -7129.4246 -7129.4246 -7204.8791 -7204.8791 292.01706 292.01706 24546.925 24546.925 -577.89849 -577.89849 Loop time of 8.34814 on 1 procs for 1000 steps with 2000 atoms Performance: 10.350 ns/day, 2.319 hours/ns, 119.787 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1539 | 8.1539 | 8.1539 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044593 | 0.044593 | 0.044593 | 0.0 | 0.53 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1317 | 0.1317 | 0.1317 | 0.0 | 1.58 Other | | 0.01789 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339898 ave 339898 max 339898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339898 Ave neighs/atom = 169.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816465363578, Press = 0.727919904964722 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7129.4246 -7129.4246 -7204.8791 -7204.8791 292.01706 292.01706 24546.925 24546.925 -577.89849 -577.89849 67000 -7130.8293 -7130.8293 -7207.4534 -7207.4534 296.54323 296.54323 24507.648 24507.648 2077.3072 2077.3072 Loop time of 7.44344 on 1 procs for 1000 steps with 2000 atoms Performance: 11.608 ns/day, 2.068 hours/ns, 134.346 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2696 | 7.2696 | 7.2696 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0438 | 0.0438 | 0.0438 | 0.0 | 0.59 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1157 | 0.1157 | 0.1157 | 0.0 | 1.55 Other | | 0.01428 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339852 ave 339852 max 339852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339852 Ave neighs/atom = 169.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826833555384, Press = -0.567512022438205 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7130.8293 -7130.8293 -7207.4534 -7207.4534 296.54323 296.54323 24507.648 24507.648 2077.3072 2077.3072 68000 -7131.5969 -7131.5969 -7208.4342 -7208.4342 297.36826 297.36826 24575.118 24575.118 -3225.1405 -3225.1405 Loop time of 7.52449 on 1 procs for 1000 steps with 2000 atoms Performance: 11.483 ns/day, 2.090 hours/ns, 132.899 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3303 | 7.3303 | 7.3303 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043995 | 0.043995 | 0.043995 | 0.0 | 0.58 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13597 | 0.13597 | 0.13597 | 0.0 | 1.81 Other | | 0.01415 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340098 ave 340098 max 340098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340098 Ave neighs/atom = 170.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878337714498, Press = 0.383458696060528 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7131.5969 -7131.5969 -7208.4342 -7208.4342 297.36826 297.36826 24575.118 24575.118 -3225.1405 -3225.1405 69000 -7129.0964 -7129.0964 -7205.592 -7205.592 296.04563 296.04563 24501.958 24501.958 2870.1137 2870.1137 Loop time of 10.1351 on 1 procs for 1000 steps with 2000 atoms Performance: 8.525 ns/day, 2.815 hours/ns, 98.667 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8826 | 9.8826 | 9.8826 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04529 | 0.04529 | 0.04529 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19216 | 0.19216 | 0.19216 | 0.0 | 1.90 Other | | 0.015 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339538 ave 339538 max 339538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339538 Ave neighs/atom = 169.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901307439566, Press = 0.388738226787591 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7129.0964 -7129.0964 -7205.592 -7205.592 296.04563 296.04563 24501.958 24501.958 2870.1137 2870.1137 70000 -7134.6957 -7134.6957 -7208.9734 -7208.9734 287.46249 287.46249 24555.743 24555.743 -1983.3352 -1983.3352 Loop time of 7.25455 on 1 procs for 1000 steps with 2000 atoms Performance: 11.910 ns/day, 2.015 hours/ns, 137.845 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0668 | 7.0668 | 7.0668 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043943 | 0.043943 | 0.043943 | 0.0 | 0.61 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11629 | 0.11629 | 0.11629 | 0.0 | 1.60 Other | | 0.02745 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340004 ave 340004 max 340004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340004 Ave neighs/atom = 170.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899758950688, Press = -0.300816862530735 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7134.6957 -7134.6957 -7208.9734 -7208.9734 287.46249 287.46249 24555.743 24555.743 -1983.3352 -1983.3352 71000 -7130.7001 -7130.7001 -7206.1348 -7206.1348 291.94009 291.94009 24517.232 24517.232 1502.2507 1502.2507 Loop time of 8.69626 on 1 procs for 1000 steps with 2000 atoms Performance: 9.935 ns/day, 2.416 hours/ns, 114.992 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4708 | 8.4708 | 8.4708 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045968 | 0.045968 | 0.045968 | 0.0 | 0.53 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16393 | 0.16393 | 0.16393 | 0.0 | 1.89 Other | | 0.0155 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339608 ave 339608 max 339608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339608 Ave neighs/atom = 169.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866921959561, Press = 0.867934106318584 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7130.7001 -7130.7001 -7206.1348 -7206.1348 291.94009 291.94009 24517.232 24517.232 1502.2507 1502.2507 72000 -7132.1187 -7132.1187 -7207.7586 -7207.7586 292.73411 292.73411 24539.633 24539.633 -375.82887 -375.82887 Loop time of 6.85275 on 1 procs for 1000 steps with 2000 atoms Performance: 12.608 ns/day, 1.904 hours/ns, 145.927 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6846 | 6.6846 | 6.6846 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042409 | 0.042409 | 0.042409 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11204 | 0.11204 | 0.11204 | 0.0 | 1.63 Other | | 0.01365 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339844 ave 339844 max 339844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339844 Ave neighs/atom = 169.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859257959057, Press = -0.901918185624976 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7132.1187 -7132.1187 -7207.7586 -7207.7586 292.73411 292.73411 24539.633 24539.633 -375.82887 -375.82887 73000 -7130.9627 -7130.9627 -7209.0626 -7209.0626 302.25483 302.25483 24546.319 24546.319 -1150.6832 -1150.6832 Loop time of 6.90507 on 1 procs for 1000 steps with 2000 atoms Performance: 12.513 ns/day, 1.918 hours/ns, 144.821 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7375 | 6.7375 | 6.7375 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042013 | 0.042013 | 0.042013 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11178 | 0.11178 | 0.11178 | 0.0 | 1.62 Other | | 0.01376 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339702 ave 339702 max 339702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339702 Ave neighs/atom = 169.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870640594599, Press = 1.76167917589382 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7130.9627 -7130.9627 -7209.0626 -7209.0626 302.25483 302.25483 24546.319 24546.319 -1150.6832 -1150.6832 74000 -7131.437 -7131.437 -7206.7317 -7206.7317 291.39859 291.39859 24505.907 24505.907 2245.7274 2245.7274 Loop time of 7.49371 on 1 procs for 1000 steps with 2000 atoms Performance: 11.530 ns/day, 2.082 hours/ns, 133.445 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3139 | 7.3139 | 7.3139 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045021 | 0.045021 | 0.045021 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1198 | 0.1198 | 0.1198 | 0.0 | 1.60 Other | | 0.01491 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339466 ave 339466 max 339466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339466 Ave neighs/atom = 169.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883757971685, Press = -0.928204971841399 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7131.437 -7131.437 -7206.7317 -7206.7317 291.39859 291.39859 24505.907 24505.907 2245.7274 2245.7274 75000 -7131.8365 -7131.8365 -7205.8388 -7205.8388 286.39647 286.39647 24553.177 24553.177 -1282.3111 -1282.3111 Loop time of 7.53002 on 1 procs for 1000 steps with 2000 atoms Performance: 11.474 ns/day, 2.092 hours/ns, 132.802 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3498 | 7.3498 | 7.3498 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044809 | 0.044809 | 0.044809 | 0.0 | 0.60 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12075 | 0.12075 | 0.12075 | 0.0 | 1.60 Other | | 0.01467 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339782 ave 339782 max 339782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339782 Ave neighs/atom = 169.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925632221186, Press = 0.461324565629859 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7131.8365 -7131.8365 -7205.8388 -7205.8388 286.39647 286.39647 24553.177 24553.177 -1282.3111 -1282.3111 76000 -7132.1461 -7132.1461 -7207.9081 -7207.9081 293.20698 293.20698 24504.714 24504.714 2205.8597 2205.8597 Loop time of 7.4941 on 1 procs for 1000 steps with 2000 atoms Performance: 11.529 ns/day, 2.082 hours/ns, 133.438 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3139 | 7.3139 | 7.3139 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045072 | 0.045072 | 0.045072 | 0.0 | 0.60 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.12004 | 0.12004 | 0.12004 | 0.0 | 1.60 Other | | 0.01506 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339870 ave 339870 max 339870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339870 Ave neighs/atom = 169.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949476323902, Press = 0.144947857984815 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7132.1461 -7132.1461 -7207.9081 -7207.9081 293.20698 293.20698 24504.714 24504.714 2205.8597 2205.8597 77000 -7134.2464 -7134.2464 -7208.3958 -7208.3958 286.96609 286.96609 24555.423 24555.423 -1882.3625 -1882.3625 Loop time of 7.2106 on 1 procs for 1000 steps with 2000 atoms Performance: 11.982 ns/day, 2.003 hours/ns, 138.685 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 | 7.0354 | 7.0354 | 7.0354 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043911 | 0.043911 | 0.043911 | 0.0 | 0.61 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11679 | 0.11679 | 0.11679 | 0.0 | 1.62 Other | | 0.01442 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339908 ave 339908 max 339908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339908 Ave neighs/atom = 169.954 Neighbor list builds = 0 Dangerous builds = 0 24534.3220635423 LAMMPS calculation completed