LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.9218 3.9218 3.9218 Created orthogonal box = (0 0 0) to (39.218 39.218 39.218) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000481844 secs Initial system volume: 60319.3728502665 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23228.389 -23228.389 -23400.598 -23400.598 333.15 333.15 60319.373 60319.373 3049.2624 3049.2624 1000 -23034.309 -23034.309 -23212.453 -23212.453 344.63266 344.63266 61254.827 61254.827 1276.8153 1276.8153 Loop time of 74.0148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.560 hours/ns, 13.511 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.628 | 73.628 | 73.628 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039116 | 0.039116 | 0.039116 | 0.0 | 0.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30822 | 0.30822 | 0.30822 | 0.0 | 0.42 Other | | 0.03985 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23034.309 -23034.309 -23212.453 -23212.453 344.63266 344.63266 61254.827 61254.827 1276.8153 1276.8153 2000 -23056.841 -23056.841 -23226.667 -23226.667 328.5399 328.5399 61188.369 61188.369 1116.3406 1116.3406 Loop time of 72.597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.166 hours/ns, 13.775 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.988 | 71.988 | 71.988 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039349 | 0.039349 | 0.039349 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46744 | 0.46744 | 0.46744 | 0.0 | 0.64 Other | | 0.1024 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 532888 ave 532888 max 532888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532888 Ave neighs/atom = 133.222 Neighbor list builds = 00 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23139.237 -23139.237 -23270.995 -23270.995 254.89532 254.89532 60983.045 60983.045 23.759552 23.759552 3000 -23129.995 -23129.995 -23263.06 -23263.06 257.4243 257.4243 61033.8 61033.8 -506.19536 -506.19536 Loop time of 71.2539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.793 hours/ns, 14.034 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.748 | 70.748 | 70.748 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099786 | 0.099786 | 0.099786 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.38671 | 0.38671 | 0.38671 | 0.0 | 0.54 Other | | 0.0198 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535526 ave 535526 max 535526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535526 Ave neighs/atom = 133.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -23129.995 -23129.995 -23263.06 -23263.06 257.4243 257.4243 61033.8 61033.8 -506.19536 -506.19536 4000 -23140.647 -23140.647 -23271.512 -23271.512 253.1676 253.1676 60969.398 60969.398 485.1292 485.1292 Loop time of 69.5612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.323 hours/ns, 14.376 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.065 | 69.065 | 69.065 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35625 | 0.35625 | 0.35625 | 0.0 | 0.51 Other | | 0.04007 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535310 ave 535310 max 535310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535310 Ave neighs/atom = 133.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -23140.647 -23140.647 -23271.512 -23271.512 253.1676 253.1676 60969.398 60969.398 485.1292 485.1292 5000 -23130.617 -23130.617 -23266.146 -23266.146 262.1897 262.1897 61028.015 61028.015 -803.55492 -803.55492 Loop time of 80.0421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.234 hours/ns, 12.493 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.413 | 79.413 | 79.413 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099674 | 0.099674 | 0.099674 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46959 | 0.46959 | 0.46959 | 0.0 | 0.59 Other | | 0.05966 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535584 ave 535584 max 535584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535584 Ave neighs/atom = 133.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 257.186320385153, Press = 46.0681940896419 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -23130.617 -23130.617 -23266.146 -23266.146 262.1897 262.1897 61028.015 61028.015 -803.55492 -803.55492 6000 -23139.072 -23139.072 -23269.328 -23269.328 251.98958 251.98958 60985.495 60985.495 197.53573 197.53573 Loop time of 82.1056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.807 hours/ns, 12.179 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.569 | 81.569 | 81.569 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39032 | 0.39032 | 0.39032 | 0.0 | 0.48 Other | | 0.03989 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 535438 ave 535438 max 535438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535438 Ave neighs/atom = 133.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.605004330594, Press = -11.3342882768062 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -23139.072 -23139.072 -23269.328 -23269.328 251.98958 251.98958 60985.495 60985.495 197.53573 197.53573 7000 -23132.102 -23132.102 -23263.176 -23263.176 253.57234 253.57234 61021.014 61021.014 62.187856 62.187856 Loop time of 73.9692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.547 hours/ns, 13.519 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.389 | 73.389 | 73.389 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099326 | 0.099326 | 0.099326 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44005 | 0.44005 | 0.44005 | 0.0 | 0.59 Other | | 0.04051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535100 ave 535100 max 535100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535100 Ave neighs/atom = 133.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182602239572, Press = -18.8831112685333 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -23111.173 -23111.173 -23251.935 -23251.935 272.31226 272.31226 61082.099 61082.099 -99.340584 -99.340584 8000 -23116.153 -23116.153 -23255.099 -23255.099 268.8011 268.8011 61057.161 61057.161 266.17542 266.17542 Loop time of 74.3986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.666 hours/ns, 13.441 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.779 | 73.779 | 73.779 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13953 | 0.13953 | 0.13953 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38021 | 0.38021 | 0.38021 | 0.0 | 0.51 Other | | 0.09978 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535010 ave 535010 max 535010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535010 Ave neighs/atom = 133.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.281521585187, Press = 5.6767818761493 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23116.153 -23116.153 -23255.099 -23255.099 268.8011 268.8011 61057.161 61057.161 266.17542 266.17542 9000 -23114.052 -23114.052 -23257.353 -23257.353 277.22595 277.22595 61064.657 61064.657 -455.51501 -455.51501 Loop time of 71.3301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.814 hours/ns, 14.019 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.886 | 70.886 | 70.886 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061922 | 0.061922 | 0.061922 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3013 | 0.3013 | 0.3013 | 0.0 | 0.42 Other | | 0.08077 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535058 ave 535058 max 535058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535058 Ave neighs/atom = 133.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928420507022, Press = -9.40652047295066 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -23114.052 -23114.052 -23257.353 -23257.353 277.22595 277.22595 61064.657 61064.657 -455.51501 -455.51501 10000 -23116.143 -23116.143 -23255.876 -23255.876 270.32143 270.32143 61026.647 61026.647 1484.6744 1484.6744 Loop time of 63.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.776 hours/ns, 15.627 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.544 | 63.544 | 63.544 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.19 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.27858 | 0.27858 | 0.27858 | 0.0 | 0.44 Other | | 0.04969 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 535130 ave 535130 max 535130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535130 Ave neighs/atom = 133.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265170792842, Press = -1.04014466070088 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -23116.143 -23116.143 -23255.876 -23255.876 270.32143 270.32143 61026.647 61026.647 1484.6744 1484.6744 11000 -23111.335 -23111.335 -23253.298 -23253.298 274.63761 274.63761 61085.828 61085.828 -513.36807 -513.36807 Loop time of 62.7993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.444 hours/ns, 15.924 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.461 | 62.461 | 62.461 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059243 | 0.059243 | 0.059243 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25966 | 0.25966 | 0.25966 | 0.0 | 0.41 Other | | 0.01975 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535084 ave 535084 max 535084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535084 Ave neighs/atom = 133.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.346937278567, Press = -5.66238599761952 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -23111.335 -23111.335 -23253.298 -23253.298 274.63761 274.63761 61085.828 61085.828 -513.36807 -513.36807 12000 -23120.242 -23120.242 -23257.336 -23257.336 265.21755 265.21755 61070.285 61070.285 -831.33648 -831.33648 Loop time of 70.7644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.657 hours/ns, 14.131 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.249 | 70.249 | 70.249 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11563 | 0.11563 | 0.11563 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38058 | 0.38058 | 0.38058 | 0.0 | 0.54 Other | | 0.01947 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534948 ave 534948 max 534948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534948 Ave neighs/atom = 133.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.312461134902, Press = -5.19688254876943 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -23120.242 -23120.242 -23257.336 -23257.336 265.21755 265.21755 61070.285 61070.285 -831.33648 -831.33648 13000 -23112.857 -23112.857 -23253.685 -23253.685 272.44269 272.44269 61039.766 61039.766 1419.1449 1419.1449 Loop time of 73.004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.279 hours/ns, 13.698 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.477 | 72.477 | 72.477 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098663 | 0.098663 | 0.098663 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36906 | 0.36906 | 0.36906 | 0.0 | 0.51 Other | | 0.05945 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534976 ave 534976 max 534976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534976 Ave neighs/atom = 133.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.270049314269, Press = -2.31711142670639 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -23112.857 -23112.857 -23253.685 -23253.685 272.44269 272.44269 61039.766 61039.766 1419.1449 1419.1449 14000 -23116.815 -23116.815 -23258.607 -23258.607 274.30623 274.30623 61079.556 61079.556 -1506.8509 -1506.8509 Loop time of 71.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.822 hours/ns, 14.014 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.801 | 70.801 | 70.801 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40954 | 0.40954 | 0.40954 | 0.0 | 0.57 Other | | 0.01941 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535108 ave 535108 max 535108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535108 Ave neighs/atom = 133.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213550736793, Press = 1.56077760090182 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -23116.815 -23116.815 -23258.607 -23258.607 274.30623 274.30623 61079.556 61079.556 -1506.8509 -1506.8509 15000 -23112.712 -23112.712 -23255.819 -23255.819 276.84967 276.84967 61040.318 61040.318 866.81125 866.81125 Loop time of 69.2618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.239 hours/ns, 14.438 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.703 | 68.703 | 68.703 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068537 | 0.068537 | 0.068537 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45111 | 0.45111 | 0.45111 | 0.0 | 0.65 Other | | 0.03948 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535180 ave 535180 max 535180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535180 Ave neighs/atom = 133.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.245772607823, Press = -5.83080662190885 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -23112.712 -23112.712 -23255.819 -23255.819 276.84967 276.84967 61040.318 61040.318 866.81125 866.81125 16000 -23115.494 -23115.494 -23254.786 -23254.786 269.46923 269.46923 61082.889 61082.889 -781.68089 -781.68089 Loop time of 70.8472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.680 hours/ns, 14.115 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.334 | 70.334 | 70.334 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13895 | 0.13895 | 0.13895 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35448 | 0.35448 | 0.35448 | 0.0 | 0.50 Other | | 0.01943 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535160 ave 535160 max 535160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535160 Ave neighs/atom = 133.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353207199314, Press = -0.660504053252925 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -23115.494 -23115.494 -23254.786 -23254.786 269.46923 269.46923 61082.889 61082.889 -781.68089 -781.68089 17000 -23111.1 -23111.1 -23255.247 -23255.247 278.86228 278.86228 61072.183 61072.183 -276.9699 -276.9699 Loop time of 70.1319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.481 hours/ns, 14.259 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.49 | 69.49 | 69.49 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098661 | 0.098661 | 0.098661 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46397 | 0.46397 | 0.46397 | 0.0 | 0.66 Other | | 0.07971 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 534976 ave 534976 max 534976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534976 Ave neighs/atom = 133.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393179220633, Press = -1.5124890768075 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -23111.1 -23111.1 -23255.247 -23255.247 278.86228 278.86228 61072.183 61072.183 -276.9699 -276.9699 18000 -23118.533 -23118.533 -23257.307 -23257.307 268.46838 268.46838 61043.418 61043.418 434.62157 434.62157 Loop time of 67.6979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.805 hours/ns, 14.772 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.261 | 67.261 | 67.261 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098601 | 0.098601 | 0.098601 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27921 | 0.27921 | 0.27921 | 0.0 | 0.41 Other | | 0.0594 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535072 ave 535072 max 535072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535072 Ave neighs/atom = 133.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428859453911, Press = 1.23285718223634 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -23118.533 -23118.533 -23257.307 -23257.307 268.46838 268.46838 61043.418 61043.418 434.62157 434.62157 19000 -23113.305 -23113.305 -23254.096 -23254.096 272.36997 272.36997 61101.815 61101.815 -1527.1743 -1527.1743 Loop time of 64.1906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.831 hours/ns, 15.579 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.745 | 63.745 | 63.745 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058259 | 0.058259 | 0.058259 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36829 | 0.36829 | 0.36829 | 0.0 | 0.57 Other | | 0.01928 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535152 ave 535152 max 535152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535152 Ave neighs/atom = 133.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.305817453304, Press = 1.23616857147825 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -23113.305 -23113.305 -23254.096 -23254.096 272.36997 272.36997 61101.815 61101.815 -1527.1743 -1527.1743 20000 -23118.969 -23118.969 -23256.441 -23256.441 265.94978 265.94978 61083.579 61083.579 -1151.5472 -1151.5472 Loop time of 63.6056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.145 | 63.145 | 63.145 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074666 | 0.074666 | 0.074666 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36648 | 0.36648 | 0.36648 | 0.0 | 0.58 Other | | 0.01944 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535056 ave 535056 max 535056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535056 Ave neighs/atom = 133.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220216689564, Press = -3.47016362868628 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -23118.969 -23118.969 -23256.441 -23256.441 265.94978 265.94978 61083.579 61083.579 -1151.5472 -1151.5472 21000 -23106.201 -23106.201 -23251.123 -23251.123 280.35979 280.35979 61072.643 61072.643 669.12061 669.12061 Loop time of 59.2152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.449 hours/ns, 16.888 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.726 | 58.726 | 58.726 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079071 | 0.079071 | 0.079071 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37093 | 0.37093 | 0.37093 | 0.0 | 0.63 Other | | 0.03963 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535162 ave 535162 max 535162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535162 Ave neighs/atom = 133.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.285758884125, Press = -1.82448513660382 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -23106.201 -23106.201 -23251.123 -23251.123 280.35979 280.35979 61072.643 61072.643 669.12061 669.12061 22000 -23114.971 -23114.971 -23254.246 -23254.246 269.43632 269.43632 61069.693 61069.693 -79.167431 -79.167431 Loop time of 73.2945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.360 hours/ns, 13.644 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.705 | 72.705 | 72.705 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05904 | 0.05904 | 0.05904 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44124 | 0.44124 | 0.44124 | 0.0 | 0.60 Other | | 0.08952 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534942 ave 534942 max 534942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534942 Ave neighs/atom = 133.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.317281006501, Press = -1.40358964117751 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -23114.971 -23114.971 -23254.246 -23254.246 269.43632 269.43632 61069.693 61069.693 -79.167431 -79.167431 23000 -23117.849 -23117.849 -23256.884 -23256.884 268.97284 268.97284 61035.315 61035.315 807.89646 807.89646 Loop time of 73.9026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.529 hours/ns, 13.531 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.388 | 73.388 | 73.388 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080046 | 0.080046 | 0.080046 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3851 | 0.3851 | 0.3851 | 0.0 | 0.52 Other | | 0.04967 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 535096 ave 535096 max 535096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535096 Ave neighs/atom = 133.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.232671917499, Press = -1.44591605464616 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -23117.849 -23117.849 -23256.884 -23256.884 268.97284 268.97284 61035.315 61035.315 807.89646 807.89646 24000 -23113.127 -23113.127 -23256.079 -23256.079 276.55002 276.55002 61050.61 61050.61 449.08004 449.08004 Loop time of 70.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.569 hours/ns, 14.195 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.006 | 70.006 | 70.006 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098641 | 0.098641 | 0.098641 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30332 | 0.30332 | 0.30332 | 0.0 | 0.43 Other | | 0.03972 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535116 ave 535116 max 535116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535116 Ave neighs/atom = 133.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.174868888189, Press = 0.494416888523952 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -23113.127 -23113.127 -23256.079 -23256.079 276.55002 276.55002 61050.61 61050.61 449.08004 449.08004 25000 -23117.074 -23117.074 -23257.788 -23257.788 272.21974 272.21974 61100.468 61100.468 -2217.2208 -2217.2208 Loop time of 64.9928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.054 hours/ns, 15.386 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.588 | 64.588 | 64.588 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089336 | 0.089336 | 0.089336 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29594 | 0.29594 | 0.29594 | 0.0 | 0.46 Other | | 0.01994 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535144 ave 535144 max 535144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535144 Ave neighs/atom = 133.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.169592793293, Press = -0.49466293798504 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -23117.074 -23117.074 -23257.788 -23257.788 272.21974 272.21974 61100.468 61100.468 -2217.2208 -2217.2208 26000 -23113.038 -23113.038 -23255.673 -23255.673 275.93634 275.93634 60984.016 60984.016 3457.1279 3457.1279 Loop time of 67.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.726 hours/ns, 14.834 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.854 | 66.854 | 66.854 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059033 | 0.059033 | 0.059033 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42164 | 0.42164 | 0.42164 | 0.0 | 0.63 Other | | 0.07949 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535152 ave 535152 max 535152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535152 Ave neighs/atom = 133.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198094979559, Press = -1.29648810118983 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23113.038 -23113.038 -23255.673 -23255.673 275.93634 275.93634 60984.016 60984.016 3457.1279 3457.1279 27000 -23111.363 -23111.363 -23253.154 -23253.154 274.30284 274.30284 61074.769 61074.769 16.070407 16.070407 Loop time of 65.4272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.174 hours/ns, 15.284 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.846 | 64.846 | 64.846 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099142 | 0.099142 | 0.099142 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40212 | 0.40212 | 0.40212 | 0.0 | 0.61 Other | | 0.07964 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535194 ave 535194 max 535194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535194 Ave neighs/atom = 133.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205507837713, Press = 0.320850634788445 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -23111.363 -23111.363 -23253.154 -23253.154 274.30284 274.30284 61074.769 61074.769 16.070407 16.070407 28000 -23116.583 -23116.583 -23255.657 -23255.657 269.04859 269.04859 61056.186 61056.186 151.4421 151.4421 Loop time of 63.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.673 hours/ns, 15.718 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.129 | 63.129 | 63.129 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079152 | 0.079152 | 0.079152 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35137 | 0.35137 | 0.35137 | 0.0 | 0.55 Other | | 0.06249 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535140 ave 535140 max 535140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535140 Ave neighs/atom = 133.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230993931707, Press = -0.582116578861819 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -23116.583 -23116.583 -23255.657 -23255.657 269.04859 269.04859 61056.186 61056.186 151.4421 151.4421 29000 -23110.218 -23110.218 -23252.75 -23252.75 275.73728 275.73728 61084.702 61084.702 -466.85562 -466.85562 Loop time of 59.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.659 hours/ns, 16.674 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.612 | 59.612 | 59.612 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079771 | 0.079771 | 0.079771 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26064 | 0.26064 | 0.26064 | 0.0 | 0.43 Other | | 0.01972 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 535046 ave 535046 max 535046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535046 Ave neighs/atom = 133.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234317240516, Press = 1.38881484033661 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -23110.218 -23110.218 -23252.75 -23252.75 275.73728 275.73728 61084.702 61084.702 -466.85562 -466.85562 30000 -23116.301 -23116.301 -23256.228 -23256.228 270.69848 270.69848 61106.533 61106.533 -2162.9337 -2162.9337 Loop time of 62.3982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.333 hours/ns, 16.026 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.998 | 61.998 | 61.998 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078942 | 0.078942 | 0.078942 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28129 | 0.28129 | 0.28129 | 0.0 | 0.45 Other | | 0.03956 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 534938 ave 534938 max 534938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534938 Ave neighs/atom = 133.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.244174187923, Press = -0.715584427727798 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -23116.301 -23116.301 -23256.228 -23256.228 270.69848 270.69848 61106.533 61106.533 -2162.9337 -2162.9337 31000 -23112.371 -23112.371 -23255.233 -23255.233 276.37775 276.37775 61019.381 61019.381 1940.9741 1940.9741 Loop time of 58.7434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.318 hours/ns, 17.023 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.263 | 58.263 | 58.263 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079062 | 0.079062 | 0.079062 | 0.0 | 0.13 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36124 | 0.36124 | 0.36124 | 0.0 | 0.61 Other | | 0.03965 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 535030 ave 535030 max 535030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535030 Ave neighs/atom = 133.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254210425183, Press = -0.727850503445806 Setting up Verlet run ... Unit style : metal Current step : 31000 Time sstep : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -23094.433 -23094.433 -23242.773 -23242.773 286.97397 286.97397 61178.094 61178.094 -2307.9603 -2307.9603 32000 -23090.062 -23090.062 -23244.51 -23244.51 298.79092 298.79092 61130.601 61130.601 -523.33205 -523.33205 Loop time of 59.4768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.521 hours/ns, 16.813 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.157 | 59.157 | 59.157 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058837 | 0.058837 | 0.058837 | 0.0 | 0.10 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22113 | 0.22113 | 0.22113 | 0.0 | 0.37 Other | | 0.03956 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534540 ave 534540 max 534540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534540 Ave neighs/atom = 133.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.399300986553, Press = -0.477109511829614 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -23090.062 -23090.062 -23244.51 -23244.51 298.79092 298.79092 61130.601 61130.601 -523.33205 -523.33205 33000 -23095.948 -23095.948 -23246.653 -23246.653 291.5493 291.5493 61076.03 61076.03 1428.5436 1428.5436 Loop time of 54.4815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.134 hours/ns, 18.355 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.066 | 54.066 | 54.066 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05879 | 0.05879 | 0.05879 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31729 | 0.31729 | 0.31729 | 0.0 | 0.58 Other | | 0.0395 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 534736 ave 534736 max 534736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534736 Ave neighs/atom = 133.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.407365307638, Press = -2.42895944739179 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -23095.948 -23095.948 -23246.653 -23246.653 291.5493 291.5493 61076.03 61076.03 1428.5436 1428.5436 34000 -23092.443 -23092.443 -23244.011 -23244.011 293.21838 293.21838 61049.361 61049.361 3244.3132 3244.3132 Loop time of 55.4393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.400 hours/ns, 18.038 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.115 | 55.115 | 55.115 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038141 | 0.038141 | 0.038141 | 0.0 | 0.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26666 | 0.26666 | 0.26666 | 0.0 | 0.48 Other | | 0.0195 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534790 ave 534790 max 534790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534790 Ave neighs/atom = 133.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398041877895, Press = -1.49029147994451 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -23092.443 -23092.443 -23244.011 -23244.011 293.21838 293.21838 61049.361 61049.361 3244.3132 3244.3132 35000 -23089.228 -23089.228 -23243.156 -23243.156 297.78474 297.78474 61112.752 61112.752 606.85972 606.85972 Loop time of 55.617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.449 hours/ns, 17.980 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.177 | 55.177 | 55.177 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078336 | 0.078336 | 0.078336 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32148 | 0.32148 | 0.32148 | 0.0 | 0.58 Other | | 0.03967 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534836 ave 534836 max 534836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534836 Ave neighs/atom = 133.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424029428013, Press = -0.27786581550382 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -23089.228 -23089.228 -23243.156 -23243.156 297.78474 297.78474 61112.752 61112.752 606.85972 606.85972 36000 -23092.764 -23092.764 -23244.876 -23244.876 294.27127 294.27127 61144.719 61144.719 -1206.551 -1206.551 Loop time of 49.2616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.684 hours/ns, 20.300 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.893 | 48.893 | 48.893 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048713 | 0.048713 | 0.048713 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28062 | 0.28062 | 0.28062 | 0.0 | 0.57 Other | | 0.03949 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 534746 ave 534746 max 534746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534746 Ave neighs/atom = 133.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.431453700796, Press = -0.772272928295105 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -23092.764 -23092.764 -23244.876 -23244.876 294.27127 294.27127 61144.719 61144.719 -1206.551 -1206.551 37000 -23095.821 -23095.821 -23246.527 -23246.527 291.55016 291.55016 61088.504 61088.504 772.86321 772.86321 Loop time of 53.2583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.794 hours/ns, 18.776 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.907 | 52.907 | 52.907 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0397 | 0.0397 | 0.0397 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29141 | 0.29141 | 0.29141 | 0.0 | 0.55 Other | | 0.02002 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534606 ave 534606 max 534606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534606 Ave neighs/atom = 133.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396375727594, Press = -0.34568086067376 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -23095.821 -23095.821 -23246.527 -23246.527 291.55016 291.55016 61088.504 61088.504 772.86321 772.86321 38000 -23090.292 -23090.292 -23243.267 -23243.267 295.94062 295.94062 61125.96 61125.96 -106.06308 -106.06308 Loop time of 54.7866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.218 hours/ns, 18.253 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.468 | 54.468 | 54.468 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038653 | 0.038653 | 0.038653 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26067 | 0.26067 | 0.26067 | 0.0 | 0.48 Other | | 0.01932 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 534690 ave 534690 max 534690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534690 Ave neighs/atom = 133.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437903260155, Press = -0.427860139889516 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -23090.292 -23090.292 -23243.267 -23243.267 295.94062 295.94062 61125.96 61125.96 -106.06308 -106.06308 39000 -23094.905 -23094.905 -23246.5 -23246.5 293.27071 293.27071 61114.871 61114.871 -198.47093 -198.47093 Loop time of 56.5945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.721 hours/ns, 17.670 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 | 56.295 | 56.295 | 56.295 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038696 | 0.038696 | 0.038696 | 0.0 | 0.07 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.24049 | 0.24049 | 0.24049 | 0.0 | 0.42 Other | | 0.02006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534670 ave 534670 max 534670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534670 Ave neighs/atom = 133.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.485303823281, Press = -1.55393213023402 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -23094.905 -23094.905 -23246.5 -23246.5 293.27071 293.27071 61114.871 61114.871 -198.47093 -198.47093 40000 -23089.703 -23089.703 -23239.064 -23239.064 288.94922 288.94922 61118.008 61118.008 1150.9544 1150.9544 Loop time of 53.7379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.927 hours/ns, 18.609 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.465 | 53.465 | 53.465 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21436 | 0.21436 | 0.21436 | 0.0 | 0.40 Other | | 0.01957 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534776 ave 534776 max 534776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534776 Ave neighs/atom = 133.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.478535047946, Press = -0.613201588067813 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -23089.703 -23089.703 -23239.064 -23239.064 288.94922 288.94922 61118.008 61118.008 1150.9544 1150.9544 41000 -23090.015 -23090.015 -23243.535 -23243.535 296.99491 296.99491 61110.357 61110.357 611.73422 611.73422 Loop time of 56.1412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.595 hours/ns, 17.812 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.86 | 55.86 | 55.86 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038983 | 0.038983 | 0.038983 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20221 | 0.20221 | 0.20221 | 0.0 | 0.36 Other | | 0.03975 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 534586 ave 534586 max 534586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534586 Ave neighs/atom = 133.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.477444536569, Press = -0.679916597054018 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -23090.015 -23090.015 -23243.535 -23243.535 296.99491 296.99491 61110.357 61110.357 611.73422 611.73422 42000 -23095.324 -23095.324 -23243.261 -23243.261 286.19514 286.19514 61053.89 61053.89 3171.6369 3171.6369 Loop time of 57.327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.924 hours/ns, 17.444 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 | 56.929 | 56.929 | 56.929 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058639 | 0.058639 | 0.058639 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3001 | 0.3001 | 0.3001 | 0.0 | 0.52 Other | | 0.03955 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534694 ave 534694 max 534694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534694 Ave neighs/atom = 133.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.492797762179, Press = -0.47914030212312 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -23095.324 -23095.324 -23243.261 -23243.261 286.19514 286.19514 61053.89 61053.89 3171.6369 3171.6369 43000 -23091.548 -23091.548 -23243.678 -23243.678 294.30628 294.30628 61109.037 61109.037 752.23619 752.23619 Loop time of 63.4338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.620 hours/ns, 15.764 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.016 | 63.016 | 63.016 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078666 | 0.078666 | 0.078666 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29981 | 0.29981 | 0.29981 | 0.0 | 0.47 Other | | 0.03942 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534848 ave 534848 max 534848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534848 Ave neighs/atom = 133.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.466725175237, Press = 0.262038196191497 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -23091.548 -23091.548 -23243.678 -23243.678 294.30628 294.30628 61109.037 61109.037 752.23619 752.23619 44000 -23095.97 -23095.97 -23246.657 -23246.657 291.51446 291.51446 61112.683 61112.683 -266.62558 -266.62558 Loop time of 77.3807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.495 hours/ns, 12.923 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.929 | 76.929 | 76.929 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0586 | 0.0586 | 0.0586 | 0.0 | 0.08 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34405 | 0.34405 | 0.34405 | 0.0 | 0.44 Other | | 0.0491 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534806 ave 534806 max 534806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534806 Ave neighs/atom = 133.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.463104412353, Press = 0.105518947362975 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -23095.97 -23095.97 -23246.657 -23246.657 291.51446 291.51446 61112.683 61112.683 -266.62558 -266.62558 45000 -23095.313 -23095.313 -23246.371 -23246.371 292.23207 292.23207 61130.694 61130.694 -878.97222 -878.97222 Loop time of 75.3796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.939 hours/ns, 13.266 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.903 | 74.903 | 74.903 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078588 | 0.078588 | 0.078588 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37882 | 0.37882 | 0.37882 | 0.0 | 0.50 Other | | 0.01949 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534826 ave 534826 max 534826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534826 Ave neighs/atom = 133.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428832551272, Press = -0.850864901942782 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -23095.313 -23095.313 -23246.371 -23246.371 292.23207 292.23207 61130.694 61130.694 -878.97222 -878.97222 46000 -23091.384 -23091.384 -23241.321 -23241.321 290.06242 290.06242 61113.906 61113.906 974.72006 974.72006 Loop time of 75.98 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.106 hours/ns, 13.161 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.424 | 75.424 | 75.424 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098294 | 0.098294 | 0.098294 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39869 | 0.39869 | 0.39869 | 0.0 | 0.52 Other | | 0.05933 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 534746 ave 534746 max 534746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534746 Ave neighs/atom = 133.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395083489147, Press = -1.18862105951094 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -23091.384 -23091.384 -23241.321 -23241.321 290.06242 290.06242 61113.906 61113.906 974.72006 974.72006 47000 -23095.765 -23095.765 -23245.455 -23245.455 289.58546 289.58546 61087.082 61087.082 1116.664 1116.664 Loop time of 74.5256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.702 hours/ns, 13.418 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.038 | 74.038 | 74.038 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057799 | 0.057799 | 0.057799 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38996 | 0.38996 | 0.38996 | 0.0 | 0.52 Other | | 0.0395 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 534660 ave 534660 max 534660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534660 Ave neighs/atom = 133.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.371760946314, Press = -0.596083305013991 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -23095.765 -23095.765 -23245.455 -23245.455 289.58546 289.58546 61087.082 61087.082 1116.664 1116.664 48000 -23092.119 -23092.119 -23244.963 -23244.963 295.68798 295.68798 61071.781 61071.781 1977.6849 1977.6849 Loop time of 73.4559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.404 hours/ns, 13.614 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.96 | 72.96 | 72.96 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078365 | 0.078365 | 0.078365 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37848 | 0.37848 | 0.37848 | 0.0 | 0.52 Other | | 0.03945 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 534834 ave 534834 max 534834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534834 Ave neighs/atom = 133.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351436323635, Press = -0.132968211616844 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -23092.119 -23092.119 -23244.963 -23244.963 295.68798 295.68798 61071.781 61071.781 1977.6849 1977.6849 49000 -23094.792 -23094.792 -23246.955 -23246.955 294.36978 294.36978 61140.148 61140.148 -1340.6089 -1340.6089 Loop time of 72.2935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.082 hours/ns, 13.833 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.605 | 71.605 | 71.605 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49522 | 0.49522 | 0.49522 | 0.0 | 0.69 Other | | 0.03954 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534844 ave 534844 max 534844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534844 Ave neighs/atom = 133.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.353207633938, Press = -1.09568842484877 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -23094.792 -23094.792 -23246.955 -23246.955 294.36978 294.36978 61140.148 61140.148 -1340.6089 -1340.6089 50000 -23091.891 -23091.891 -23241.471 -23241.471 289.37367 289.37367 61123.47 61123.47 558.31023 558.31023 Loop time of 69.1124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.198 hours/ns, 14.469 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.795 | 68.795 | 68.795 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099493 | 0.099493 | 0.099493 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19869 | 0.19869 | 0.19869 | 0.0 | 0.29 Other | | 0.01942 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534766 ave 534766 max 534766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534766 Ave neighs/atom = 133.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351558180095, Press = -0.827245604905507 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -23091.891 -23091.891 -23241.471 -23241.471 289.37367 289.37367 61123.47 61123.47 558.31023 558.31023 51000 -23093.03 -23093.03 -23244.728 -23244.728 293.47092 293.47092 61087.31 61087.31 1470.8911 1470.8911 Loop time of 68.9412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.150 hours/ns, 14.505 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.481 | 68.481 | 68.481 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057806 | 0.057806 | 0.057806 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38264 | 0.38264 | 0.38264 | 0.0 | 0.56 Other | | 0.01935 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 534482 ave 534482 max 534482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534482 Ave neighs/atom = 133.62 Neighbor list builds = 0 Dangerous builds = 0 61119.8166830576 LAMMPS calculation completed