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 = 4.07011 4.07011 4.07011 Created orthogonal box = (0 0 0) to (40.7011 40.7011 40.7011) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000482082 secs Initial system volume: 67424.6334437106 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15566.016 -15566.016 -15696.872 -15696.872 253.15 253.15 67424.633 67424.633 2072.9212 2072.9212 1000 -15423.222 -15423.222 -15559.602 -15559.602 263.8373 263.8373 67586.7 67586.7 440.97381 440.97381 Loop time of 15.0925 on 1 procs for 1000 steps with 4000 atoms Performance: 5.725 ns/day, 4.192 hours/ns, 66.258 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.612 | 14.612 | 14.612 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07987 | 0.07987 | 0.07987 | 0.0 | 0.53 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38137 | 0.38137 | 0.38137 | 0.0 | 2.53 Other | | 0.0197 | | | 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15423.222 -15423.222 -15559.602 -15559.602 263.8373 263.8373 67586.7 67586.7 440.97381 440.97381 2000 -15436.826 -15436.826 -15568.188 -15568.188 254.12957 254.12957 67578.165 67578.165 244.1224 244.1224 Loop time of 17.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.881 ns/day, 4.917 hours/ns, 56.499 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.322 | 17.322 | 17.322 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079334 | 0.079334 | 0.079334 | 0.0 | 0.45 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.27812 | 0.27812 | 0.27812 | 0.0 | 1.57 Other | | 0.01984 | | | 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: 372804 ave 372804 max 372804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372804 Ave neighs/atom = 93.201 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15436.826 -15436.826 -15568.188 -15568.188 254.12957 254.12957 67578.165 67578.165 244.1224 244.1224 3000 -15432.959 -15432.959 -15566.178 -15566.178 257.72252 257.72252 67604.573 67604.573 -547.67979 -547.67979 Loop time of 17.6509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.654 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.234 | 17.234 | 17.234 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059406 | 0.059406 | 0.059406 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33754 | 0.33754 | 0.33754 | 0.0 | 1.91 Other | | 0.01964 | | | 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: 370598 ave 370598 max 370598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370598 Ave neighs/atom = 92.6495 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15432.959 -15432.959 -15566.178 -15566.178 257.72252 257.72252 67604.573 67604.573 -547.67979 -547.67979 4000 -15432.866 -15432.866 -15563.376 -15563.376 252.48045 252.48045 67512.937 67512.937 2198.615 2198.615 Loop time of 18.6419 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.643 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.312 | 18.312 | 18.312 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092161 | 0.092161 | 0.092161 | 0.0 | 0.49 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.21786 | 0.21786 | 0.21786 | 0.0 | 1.17 Other | | 0.01973 | | | 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: 371314 ave 371314 max 371314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371314 Ave neighs/atom = 92.8285 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15432.866 -15432.866 -15563.376 -15563.376 252.48045 252.48045 67512.937 67512.937 2198.615 2198.615 5000 -15433.958 -15433.958 -15565.364 -15565.364 254.2136 254.2136 67637.849 67637.849 -1403.2109 -1403.2109 Loop time of 20.7036 on 1 procs for 1000 steps with 4000 atoms Performance: 4.173 ns/day, 5.751 hours/ns, 48.301 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.18 | 20.18 | 20.18 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099624 | 0.099624 | 0.099624 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34467 | 0.34467 | 0.34467 | 0.0 | 1.66 Other | | 0.07977 | | | 0.39 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: 372780 ave 372780 max 372780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372780 Ave neighs/atom = 93.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.766014065723, Press = 243.750936691521 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15433.958 -15433.958 -15565.364 -15565.364 254.2136 254.2136 67637.849 67637.849 -1403.2109 -1403.2109 6000 -15434.26 -15434.26 -15566.499 -15566.499 255.82518 255.82518 67565.614 67565.614 675.90199 675.90199 Loop time of 21.1034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.386 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 | 20.634 | 20.634 | 20.634 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039446 | 0.039446 | 0.039446 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37056 | 0.37056 | 0.37056 | 0.0 | 1.76 Other | | 0.0596 | | | 0.28 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: 370552 ave 370552 max 370552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370552 Ave neighs/atom = 92.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.489122897406, Press = 12.7795617805876 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15434.26 -15434.26 -15566.499 -15566.499 255.82518 255.82518 67565.614 67565.614 675.90199 675.90199 7000 -15432.253 -15432.253 -15563.362 -15563.362 253.63822 253.63822 67604.232 67604.232 -218.48261 -218.48261 Loop time of 20.9468 on 1 procs for 1000 steps with 4000 atoms Performance: 4.125 ns/day, 5.819 hours/ns, 47.740 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.491 | 20.491 | 20.491 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059765 | 0.059765 | 0.059765 | 0.0 | 0.29 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.31753 | 0.31753 | 0.31753 | 0.0 | 1.52 Other | | 0.07887 | | | 0.38 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: 371350 ave 371350 max 371350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371350 Ave neighs/atom = 92.8375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171174527162, Press = 18.6522360663374 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15432.253 -15432.253 -15563.362 -15563.362 253.63822 253.63822 67604.232 67604.232 -218.48261 -218.48261 8000 -15433.781 -15433.781 -15563.127 -15563.127 250.22731 250.22731 67598.4 67598.4 -148.03565 -148.03565 Loop time of 21.2132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.073 ns/day, 5.893 hours/ns, 47.141 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 | 20.74 | 20.74 | 20.74 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079463 | 0.079463 | 0.079463 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36415 | 0.36415 | 0.36415 | 0.0 | 1.72 Other | | 0.0298 | | | 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: 371500 ave 371500 max 371500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371500 Ave neighs/atom = 92.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448831368875, Press = 0.694315345138503 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15433.781 -15433.781 -15563.127 -15563.127 250.22731 250.22731 67598.4 67598.4 -148.03565 -148.03565 9000 -15432.934 -15432.934 -15564.948 -15564.948 255.39014 255.39014 67561.053 67561.053 857.85662 857.85662 Loop time of 20.2926 on 1 procs for 1000 steps with 4000 atoms Performance: 4.258 ns/day, 5.637 hours/ns, 49.279 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 | 19.727 | 19.727 | 19.727 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060097 | 0.060097 | 0.060097 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46528 | 0.46528 | 0.46528 | 0.0 | 2.29 Other | | 0.04 | | | 0.20 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: 371250 ave 371250 max 371250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371250 Ave neighs/atom = 92.8125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.204105208527, Press = 12.7453333610195 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15432.934 -15432.934 -15564.948 -15564.948 255.39014 255.39014 67561.053 67561.053 857.85662 857.85662 10000 -15433.169 -15433.169 -15565.071 -15565.071 255.17342 255.17342 67659.212 67659.212 -1860.0492 -1860.0492 Loop time of 20.5202 on 1 procs for 1000 steps with 4000 atoms Performance: 4.210 ns/day, 5.700 hours/ns, 48.732 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 | 19.954 | 19.954 | 19.954 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079623 | 0.079623 | 0.079623 | 0.0 | 0.39 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.44614 | 0.44614 | 0.44614 | 0.0 | 2.17 Other | | 0.0399 | | | 0.19 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: 371318 ave 371318 max 371318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371318 Ave neighs/atom = 92.8295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.292728131955, Press = -0.503440208971448 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15433.169 -15433.169 -15565.071 -15565.071 255.17342 255.17342 67659.212 67659.212 -1860.0492 -1860.0492 11000 -15431.158 -15431.158 -15565.449 -15565.449 259.79361 259.79361 67548.479 67548.479 1351.2985 1351.2985 Loop time of 20.5618 on 1 procs for 1000 steps with 4000 atoms Performance: 4.202 ns/day, 5.712 hours/ns, 48.634 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 | 20.091 | 20.091 | 20.091 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089316 | 0.089316 | 0.089316 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3618 | 0.3618 | 0.3618 | 0.0 | 1.76 Other | | 0.01937 | | | 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: 370186 ave 370186 max 370186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370186 Ave neighs/atom = 92.5465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356314214224, Press = 3.52264048825683 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15431.158 -15431.158 -15565.449 -15565.449 259.79361 259.79361 67548.479 67548.479 1351.2985 1351.2985 12000 -15432.404 -15432.404 -15564.028 -15564.028 254.63563 254.63563 67605.761 67605.761 -251.4633 -251.4633 Loop time of 20.2132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.274 ns/day, 5.615 hours/ns, 49.473 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 | 19.684 | 19.684 | 19.684 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14039 | 0.14039 | 0.14039 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34848 | 0.34848 | 0.34848 | 0.0 | 1.72 Other | | 0.03993 | | | 0.20 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: 371440 ave 371440 max 371440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371440 Ave neighs/atom = 92.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.490017824631, Press = 5.20420675937059 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15432.404 -15432.404 -15564.028 -15564.028 254.63563 254.63563 67605.761 67605.761 -251.4633 -251.4633 13000 -15435.96 -15435.96 -15565.66 -15565.66 250.91354 250.91354 67588.019 67588.019 11.270013 11.270013 Loop time of 19.5496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.152 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.128 | 19.128 | 19.128 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079879 | 0.079879 | 0.079879 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28187 | 0.28187 | 0.28187 | 0.0 | 1.44 Other | | 0.06004 | | | 0.31 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: 370786 ave 370786 max 370786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370786 Ave neighs/atom = 92.6965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.485310626908, Press = 3.67502590573774 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15435.96 -15435.96 -15565.66 -15565.66 250.91354 250.91354 67588.019 67588.019 11.270013 11.270013 14000 -15431.351 -15431.351 -15563.344 -15563.344 255.34824 255.34824 67589.474 67589.474 197.01663 197.01663 Loop time of 19.8778 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.522 hours/ns, 50.307 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 | 19.352 | 19.352 | 19.352 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099609 | 0.099609 | 0.099609 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40626 | 0.40626 | 0.40626 | 0.0 | 2.04 Other | | 0.01985 | | | 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: 371146 ave 371146 max 371146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371146 Ave neighs/atom = 92.7865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.540372975944, Press = 1.26579070412904 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal TemVolume v_V_metal Press v_P_metal 14000 -15389.804 -15389.804 -15542.646 -15542.646 295.68348 295.68348 67671.506 67671.506 -427.48217 -427.48217 15000 -15393.046 -15393.046 -15543.264 -15543.264 290.60627 290.60627 67590.388 67590.388 1554.1408 1554.1408 Loop time of 19.8698 on 1 procs for 1000 steps with 4000 atoms Performance: 4.348 ns/day, 5.519 hours/ns, 50.328 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.393 | 19.393 | 19.393 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099744 | 0.099744 | 0.099744 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33749 | 0.33749 | 0.33749 | 0.0 | 1.70 Other | | 0.03967 | | | 0.20 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: 373982 ave 373982 max 373982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373982 Ave neighs/atom = 93.4955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.299756708881, Press = 5.59307734290294 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15393.046 -15393.046 -15543.264 -15543.264 290.60627 290.60627 67590.388 67590.388 1554.1408 1554.1408 16000 -15390.119 -15390.119 -15540.425 -15540.425 290.77618 290.77618 67603.733 67603.733 1446.2998 1446.2998 Loop time of 18.8406 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.077 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.282 | 18.282 | 18.282 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10963 | 0.10963 | 0.10963 | 0.0 | 0.58 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39868 | 0.39868 | 0.39868 | 0.0 | 2.12 Other | | 0.04997 | | | 0.27 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: 375032 ave 375032 max 375032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375032 Ave neighs/atom = 93.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.365626787344, Press = 1.9305283446094 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15390.119 -15390.119 -15540.425 -15540.425 290.77618 290.77618 67603.733 67603.733 1446.2998 1446.2998 17000 -15393.761 -15393.761 -15543.312 -15543.312 289.31568 289.31568 67634.755 67634.755 451.59753 451.59753 Loop time of 17.9 on 1 procs for 1000 steps with 4000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.866 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.485 | 17.485 | 17.485 | 0.0 | 97.68 Neigh | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039496 | 0.039496 | 0.039496 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34483 | 0.34483 | 0.34483 | 0.0 | 1.93 Other | | 0.05992 | | | 0.34 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: 372458 ave 372458 max 372458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372458 Ave neighs/atom = 93.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.273884054367, Press = -4.44604056944958 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15411.302 -15411.302 -15553.502 -15553.502 275.09638 275.09638 67634.864 67634.864 -324.3864 -324.3864 18000 -15411.739 -15411.739 -15550.47 -15550.47 268.38385 268.38385 67651.386 67651.386 -682.38166 -682.38166 Loop time of 16.9712 on 1 procs for 1000 steps with 4000 atoms Performance: 5.091 ns/day, 4.714 hours/ns, 58.923 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.549 | 16.549 | 16.549 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099639 | 0.099639 | 0.099639 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30284 | 0.30284 | 0.30284 | 0.0 | 1.78 Other | | 0.01986 | | | 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: 372578 ave 372578 max 372578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372578 Ave neighs/atom = 93.1445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210472300155, Press = -3.48150528536845 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15411.739 -15411.739 -15550.47 -15550.47 268.38385 268.38385 67651.386 67651.386 -682.38166 -682.38166 19000 -15416.574 -15416.574 -15556.496 -15556.496 270.68802 270.68802 67617.716 67617.716 -26.040492 -26.040492 Loop time of 16.6731 on 1 procs for 1000 steps with 4000 atoms Performance: 5.182 ns/day, 4.631 hours/ns, 59.977 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.292 | 16.292 | 16.292 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11909 | 0.11909 | 0.11909 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22262 | 0.22262 | 0.22262 | 0.0 | 1.34 Other | | 0.03983 | | | 0.24 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: 373092 ave 373092 max 373092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373092 Ave neighs/atom = 93.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.164701493587, Press = -2.43516646020862 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15416.574 -15416.574 -15556.496 -15556.496 270.68802 270.68802 67617.716 67617.716 -26.040492 -26.040492 20000 -15412.287 -15412.287 -15553.47 -15553.47 273.12815 273.12815 67614.325 67614.325 12.591156 12.591156 Loop time of 16.6126 on 1 procs for 1000 steps with 4000 atoms Performance: 5.201 ns/day, 4.615 hours/ns, 60.195 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.269 | 16.269 | 16.269 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080013 | 0.080013 | 0.080013 | 0.0 | 0.48 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24374 | 0.24374 | 0.24374 | 0.0 | 1.47 Other | | 0.01999 | | | 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: 372268 ave 372268 max 372268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372268 Ave neighs/atom = 93.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.004113927913, Press = -1.91471261014013 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15412.287 -15412.287 -15553.47 -15553.47 273.12815 273.12815 67614.325 67614.325 12.591156 12.591156 21000 -15412.011 -15412.011 -15553.458 -15553.458 273.63833 273.63833 67651.453 67651.453 -985.68286 -985.68286 Loop time of 15.2421 on 1 procs for 1000 steps with 4000 atoms Performance: 5.669 ns/day, 4.234 hours/ns, 65.608 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 | 14.919 | 14.919 | 14.919 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059759 | 0.059759 | 0.059759 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24364 | 0.24364 | 0.24364 | 0.0 | 1.60 Other | | 0.01987 | | | 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: 373460 ave 373460 max 373460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373460 Ave neighs/atom = 93.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035494800481, Press = -2.04517759607464 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15412.011 -15412.011 -15553.458 -15553.458 273.63833 273.63833 67651.453 67651.453 -985.68286 -985.68286 22000 -15414.694 -15414.694 -15553.513 -15553.513 268.55341 268.55341 67661.088 67661.088 -1300.3324 -1300.3324 Loop time of 13.4929 on 1 procs for 1000 steps with 4000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.113 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.17 | 13.17 | 13.17 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039499 | 0.039499 | 0.039499 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2629 | 0.2629 | 0.2629 | 0.0 | 1.95 Other | | 0.02007 | | | 0.15 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: 372968 ave 372968 max 372968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372968 Ave neighs/atom = 93.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.038867122598, Press = -3.82574385543074 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15414.694 -15414.694 -15553.513 -15553.513 268.55341 268.55341 67661.088 67661.088 -1300.3324 -1300.3324 23000 -15409.937 -15409.937 -15551.986 -15551.986 274.80345 274.80345 67618.205 67618.205 247.91929 247.91929 Loop time of 12.6129 on 1 procs for 1000 steps with 4000 atoms Performance: 6.850 ns/day, 3.504 hours/ns, 79.284 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.331 | 12.331 | 12.331 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079618 | 0.079618 | 0.079618 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1825 | 0.1825 | 0.1825 | 0.0 | 1.45 Other | | 0.01995 | | | 0.16 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: 373004 ave 373004 max 373004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373004 Ave neighs/atom = 93.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.044228685703, Press = -4.47566643942905 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15409.937 -15409.937 -15551.986 -15551.986 274.80345 274.80345 67618.205 67618.205 247.91929 247.91929 24000 -15415.038 -15415.038 -15554.525 -15554.525 269.84847 269.84847 67586.856 67586.856 681.67674 681.67674 Loop time of 15.6402 on 1 procs for 1000 steps with 4000 atoms Performance: 5.524 ns/day, 4.345 hours/ns, 63.938 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.237 | 15.237 | 15.237 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03956 | 0.03956 | 0.03956 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34388 | 0.34388 | 0.34388 | 0.0 | 2.20 Other | | 0.01983 | | | 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: 373266 ave 373266 max 373266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373266 Ave neighs/atom = 93.3165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.02612112715, Press = -3.84496271522112 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15415.038 -15415.038 -15554.525 -15554.525 269.84847 269.84847 67586.856 67586.856 681.67674 681.67674 25000 -15413.888 -15413.888 -15553.414 -15553.414 269.92341 269.92341 67610.304 67610.304 247.66545 247.66545 Loop time of 13.6003 on 1 procs for 1000 steps with 4000 atoms Performance: 6.353 ns/day, 3.778 hours/ns, 73.528 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.275 | 13.275 | 13.275 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040873 | 0.040873 | 0.040873 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26407 | 0.26407 | 0.26407 | 0.0 | 1.94 Other | | 0.02035 | | | 0.15 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: 373454 ave 373454 max 373454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373454 Ave neighs/atom = 93.3635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.071123665754, Press = -2.03652203544509 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15413.888 -15413.888 -15553.414 -15553.414 269.92341 269.92341 67610.304 67610.304 247.66545 247.66545 26000 -15410.818 -15410.818 -15551.858 -15551.858 272.85144 272.85144 67644.957 67644.957 -416.10153 -416.10153 Loop time of 12.1851 on 1 procs for 1000 steps with 4000 atoms Performance: 7.091 ns/day, 3.385 hours/ns, 82.067 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.803 | 11.803 | 11.803 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039215 | 0.039215 | 0.039215 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30286 | 0.30286 | 0.30286 | 0.0 | 2.49 Other | | 0.04 | | | 0.33 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: 373404 ave 373404 max 373404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373404 Ave neighs/atom = 93.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.115717127838, Press = -1.67271060214888 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15410.818 -15410.818 -15551.858 -15551.858 272.85144 272.85144 67644.957 67644.957 -416.10153 -416.10153 27000 -15414.802 -15414.802 -15556.48 -15556.48 274.0865 274.0865 67652.365 67652.365 -1156.268 -1156.268 Loop time of 15.6951 on 1 procs for 1000 steps with 4000 atoms Performance: 5.505 ns/day, 4.360 hours/ns, 63.714 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.312 | 15.312 | 15.312 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0799 | 0.0799 | 0.0799 | 0.0 | 0.51 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26372 | 0.26372 | 0.26372 | 0.0 | 1.68 Other | | 0.03997 | | | 0.25 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: 372434 ave 372434 max 372434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372434 Ave neighs/atom = 93.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.066234243535, Press = -1.79640125341457 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15414.802 -15414.802 -15556.48 -15556.48 274.0865 274.0865 67652.365 67652.365 -1156.268 -1156.268 28000 -15409.444 -15409.444 -15554.571 -15554.571 280.75877 280.75877 67678.963 67678.963 -1548.3589 -1548.3589 Loop time of 12.0662 on 1 procs for 1000 steps with 4000 atoms Performance: 7.160 ns/day, 3.352 hours/ns, 82.876 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.803 | 11.803 | 11.803 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039753 | 0.039753 | 0.039753 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20347 | 0.20347 | 0.20347 | 0.0 | 1.69 Other | | 0.02005 | | | 0.17 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: 372514 ave 372514 max 372514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372514 Ave neighs/atom = 93.1285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.078808296533, Press = -2.63842163272566 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15409.444 -15409.444 -15554.571 -15554.571 280.75877 280.75877 67678.963 67678.963 -1548.3589 -1548.3589 29000 -15413.627 -15413.627 -15554.574 -15554.574 272.6716 272.6716 67608.651 67608.651 109.67755 109.67755 Loop time of 11.4149 on 1 procs for 1000 steps with 4000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.605 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.134 | 11.134 | 11.134 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059372 | 0.059372 | 0.059372 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20194 | 0.20194 | 0.20194 | 0.0 | 1.77 Other | | 0.01987 | | | 0.17 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: 371920 ave 371920 max 371920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371920 Ave neighs/atom = 92.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.10097115474, Press = -3.46917325876585 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15413.627 -15413.627 -15554.574 -15554.574 272.6716 272.6716 67608.651 67608.651 109.67755 109.67755 30000 -15408.638 -15408.638 -15550.881 -15550.881 275.1797 275.1797 67599.407 67599.407 748.28379 748.28379 Loop time of 11.8996 on 1 procs for 1000 steps with 4000 atoms Performance: 7.261 ns/day, 3.305 hours/ns, 84.036 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.545 | 11.545 | 11.545 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079597 | 0.079597 | 0.079597 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23481 | 0.23481 | 0.23481 | 0.0 | 1.97 Other | | 0.03997 | | | 0.34 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: 373172 ave 373172 max 373172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373172 Ave neighs/atom = 93.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.101171774399, Press = -2.55262365904263 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15408.638 -15408.638 -15550.881 -15550.881 275.1797 275.1797 67599.407 67599.407 748.28379 748.28379 31000 -15412.037 -15412.037 -15555.113 -15555.113 276.79011 276.79011 67579.2 67579.2 1228.6866 1228.6866 Loop time of 12.6105 on 1 procs for 1000 steps with 4000 atoms Performance: 6.851 ns/day, 3.503 hours/ns, 79.299 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.307 | 12.307 | 12.307 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059891 | 0.059891 | 0.059891 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22406 | 0.22406 | 0.22406 | 0.0 | 1.78 Other | | 0.01994 | | | 0.16 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: 373752 ave 373752 max 373752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373752 Ave neighs/atom = 93.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.129065281746, Press = -1.31353178262201 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15412.037 -15412.037 -15555.113 -15555.113 276.79011 276.79011 67579.2 67579.2 1228.6866 1228.6866 32000 -15411.763 -15411.763 -15552.795 -15552.795 272.83624 272.83624 67564.309 67564.309 1741.5029 1741.5029 Loop time of 12.9162 on 1 procs for 1000 steps with 4000 atoms Performance: 6.689 ns/day, 3.588 hours/ns, 77.422 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.626 | 12.626 | 12.626 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039249 | 0.039249 | 0.039249 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21139 | 0.21139 | 0.21139 | 0.0 | 1.64 Other | | 0.03967 | | | 0.31 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: 373442 ave 373442 max 373442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373442 Ave neighs/atom = 93.3605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.088896761369, Press = -1.36588311301968 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15411.763 -15411.763 -15552.795 -15552.795 272.83624 272.83624 67564.309 67564.309 1741.5029 1741.5029 33000 -15417.014 -15417.014 -15558.096 -15558.096 272.93377 272.93377 67566.983 67566.983 1251.3499 1251.3499 Loop time of 16.9626 on 1 procs for 1000 steps with 4000 atoms Performance: 5.094 ns/day, 4.712 hours/ns, 58.953 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.505 | 16.505 | 16.505 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08 | 0.08 | 0.08 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33746 | 0.33746 | 0.33746 | 0.0 | 1.99 Other | | 0.03983 | | | 0.23 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: 374072 ave 374072 max 374072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374072 Ave neighs/atom = 93.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.08151825841, Press = -1.56891609496862 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15417.014 -15417.014 -15558.096 -15558.096 272.93377 272.93377 67566.983 67566.983 1251.3499 1251.3499 34000 -15410.445 -15410.445 -15554.403 -15554.403 278.49606 278.49606 67591.019 67591.019 680.20364 680.20364 Loop time of 16.8835 on 1 procs for 1000 steps with 4000 atoms Performance: 5.117 ns/day, 4.690 hours/ns, 59.229 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 | 16.539 | 16.539 | 16.539 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08025 | 0.08025 | 0.08025 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24448 | 0.24448 | 0.24448 | 0.0 | 1.45 Other | | 0.01989 | | | 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: 373222 ave 373222 max 373222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373222 Ave neighs/atom = 93.3055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.110265372709, Press = -1.6782448349215 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15410.445 -15410.445 -15554.403 -15554.403 278.49606 278.49606 67591.019 67591.019 680.20364 680.20364 35000 -15412.88 -15412.88 -15553.352 -15553.352 271.75187 271.75187 67627.922 67627.922 -243.5439 -243.5439 Loop time of 16.5157 on 1 procs for 1000 steps with 4000 atoms Performance: 5.231 ns/day, 4.588 hours/ns, 60.549 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.169 | 16.169 | 16.169 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059762 | 0.059762 | 0.059762 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24682 | 0.24682 | 0.24682 | 0.0 | 1.49 Other | | 0.04027 | | | 0.24 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: 373932 ave 373932 max 373932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373932 Ave neighs/atom = 93.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.093677025458, Press = -1.95043477511175 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15412.88 -15412.88 -15553.352 -15553.352 271.75187 271.75187 67627.922 67627.922 -243.5439 -243.5439 36000 -15413.166 -15413.166 -15555.554 -15555.554 275.4589 275.4589 67570.158 67570.158 1229.671 1229.671 Loop time of 17.5581 on 1 procs for 1000 steps with 4000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.954 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.199 | 17.199 | 17.199 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079822 | 0.079822 | 0.079822 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23937 | 0.23937 | 0.23937 | 0.0 | 1.36 Other | | 0.04005 | | | 0.23 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: 373120 ave 373120 max 373120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373120 Ave neighs/atom = 93.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.127827377571, Press = -1.92951324086772 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15413.166 -15413.166 -15555.554 -15555.554 275.4589 275.4589 67570.158 67570.158 1229.671 1229.671 37000 -15418.34 -15418.34 -15559.158 -15559.158 272.42276 272.42276 67571.633 67571.633 924.89632 924.89632 Loop time of 16.7541 on 1 procs for 1000 steps with 4000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.687 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.288 | 16.288 | 16.288 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080534 | 0.080534 | 0.080534 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34568 | 0.34568 | 0.34568 | 0.0 | 2.06 Other | | 0.04024 | | | 0.24 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: 373638 ave 373638 max 373638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373638 Ave neighs/atom = 93.4095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.093524441516, Press = -1.33225004397977 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15418.34 -15418.34 -15559.158 -15559.158 272.42276 272.42276 67571.633 67571.633 924.89632 924.89632 38000 -15408.057 -15408.057 -15550.821 -15550.821 276.18595 276.18595 67611.197 67611.197 390.64925 390.64925 Loop time of 16.4175 on 1 procs for 1000 steps with 4000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.911 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.99 | 15.99 | 15.99 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080866 | 0.080866 | 0.080866 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2863 | 0.2863 | 0.2863 | 0.0 | 1.74 Other | | 0.0604 | | | 0.37 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: 373296 ave 373296 max 373296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373296 Ave neighs/atom = 93.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.107786191877, Press = -0.863246418391482 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15408.057 -15408.057 -15550.821 -15550.821 276.18595 276.18595 67611.197 67611.197 390.64925 390.64925 39000 -15414.578 -15414.578 -15554.932 -15554.932 271.52392 271.52392 67649.944 67649.944 -984.57627 -984.57627 Loop time of 16.4746 on 1 procs for 1000 steps with 4000 atoms Performance: 5.244 ns/day, 4.576 hours/ns, 60.700 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.968 | 15.968 | 15.968 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3456 | 0.3456 | 0.3456 | 0.0 | 2.10 Other | | 0.06023 | | | 0.37 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: 374034 ave 374034 max 374034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374034 Ave neighs/atom = 93.5085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.0991736371, Press = -1.52757873844763 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15414.578 -15414.578 -15554.932 -15554.932 271.52392 271.52392 67649.944 67649.944 -984.57627 -984.57627 40000 -15408.389 -15408.389 -15549.056 -15549.056 272.13109 272.13109 67666.328 67666.328 -879.73176 -879.73176 Loop time of 17.7271 on 1 procs for 1000 steps with 4000 atoms Performance: 4.874 ns/day, 4.924 hours/ns, 56.411 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.266 | 17.266 | 17.266 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060586 | 0.060586 | 0.060586 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38005 | 0.38005 | 0.38005 | 0.0 | 2.14 Other | | 0.02029 | | | 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: 372530 ave 372530 max 372530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372530 Ave neighs/atom = 93.1325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.137718783159, Press = -1.24973752775134 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15408.389 -15408.389 -15549.056 -15549.056 272.13109 272.13109 67666.328 67666.328 -879.73176 -879.73176 41000 -15414.089 -15414.089 -15554.1 -15554.1 270.86073 270.86073 67673.958 67673.958 -1548.8928 -1548.8928 Loop time of 13.7089 on 1 procs for 1000 steps with 4000 atoms Performance: 6.302 ns/day, 3.808 hours/ns, 72.945 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.364 | 13.364 | 13.364 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040038 | 0.040038 | 0.040038 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26482 | 0.26482 | 0.26482 | 0.0 | 1.93 Other | | 0.03989 | | | 0.29 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: 373048 ave 373048 max 373048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373048 Ave neighs/atom = 93.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.091714509974, Press = -0.841615347731865 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15414.089 -15414.089 -15554.1 -15554.1 270.86073 270.86073 67673.958 67673.958 -1548.8928 -1548.8928 42000 -15411.928 -15411.928 -15553.61 -15553.61 274.0946 274.0946 67685.316 67685.316 -1703.4975 -1703.4975 Loop time of 15.5667 on 1 procs for 1000 steps with 4000 atoms Performance: 5.550 ns/day, 4.324 hours/ns, 64.240 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.112 | 15.112 | 15.112 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060092 | 0.060092 | 0.060092 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35438 | 0.35438 | 0.35438 | 0.0 | 2.28 Other | | 0.04017 | | | 0.26 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: 372006 ave 372006 max 372006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372006 Ave neighs/atom = 93.0015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.078827196683, Press = -1.42187400678713 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15411.928 -15411.928 -15553.61 -15553.61 274.0946 274.0946 67685.316 67685.316 -1703.4975 -1703.4975 43000 -15415.407 -15415.407 -15554.632 -15554.632 269.33951 269.33951 67631.138 67631.138 -441.61794 -441.61794 Loop time of 15.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 5.643 ns/day, 4.253 hours/ns, 65.318 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.966 | 14.966 | 14.966 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059861 | 0.059861 | 0.059861 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26362 | 0.26362 | 0.26362 | 0.0 | 1.72 Other | | 0.01987 | | | 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: 371696 ave 371696 max 371696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371696 Ave neighs/atom = 92.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.05030831285, Press = -1.94794660444109 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15415.407 -15415.407 -15554.632 -15554.632 269.33951 269.33951 67631.138 67631.138 -441.61794 -441.61794 44000 -15410.726 -15410.726 -15551.457 -15551.457 272.25258 272.25258 67621.93 67621.93 93.303925 93.303925 Loop time of 15.7122 on 1 procs for 1000 steps with 4000 atoms Performance: 5.499 ns/day, 4.365 hours/ns, 63.645 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.33 | 15.33 | 15.33 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079467 | 0.079467 | 0.079467 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28279 | 0.28279 | 0.28279 | 0.0 | 1.80 Other | | 0.01981 | | | 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: 372584 ave 372584 max 372584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372584 Ave neighs/atom = 93.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.050758022796, Press = -1.62520063056877 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15410.726 -15410.726 -15551.457 -15551.457 272.25258 272.25258 67621.93 67621.93 93.303925 93.303925 45000 -15414.294 -15414.294 -15554.448 -15554.448 271.13739 271.13739 67594.761 67594.761 884.90813 884.90813 Loop time of 14.3924 on 1 procs for 1000 steps with 4000 atoms Performance: 6.003 ns/day, 3.998 hours/ns, 69.481 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.027 | 14.027 | 14.027 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060316 | 0.060316 | 0.060316 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26472 | 0.26472 | 0.26472 | 0.0 | 1.84 Other | | 0.0399 | | | 0.28 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: 373350 ave 373350 max 373350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373350 Ave neighs/atom = 93.3375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.071948564339, Press = -1.13635927880244 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15414.294 -15414.294 -15554.448 -15554.448 271.13739 271.13739 67594.761 67594.761 884.90813 884.90813 46000 -15413.191 -15413.191 -15554.852 -15554.852 274.0532 274.0532 67580.717 67580.717 1086.1937 1086.1937 Loop time of 12.4916 on 1 procs for 1000 steps with 4000 atoms Performance: 6.917 ns/day, 3.470 hours/ns, 80.054 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 | 12.209 | 12.209 | 12.209 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099968 | 0.099968 | 0.099968 | 0.0 | 0.80 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.16324 | 0.16324 | 0.16324 | 0.0 | 1.31 Other | | 0.01967 | | | 0.16 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: 372898 ave 372898 max 372898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372898 Ave neighs/atom = 93.2245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.07593780108, Press = -0.948465161950057 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15413.191 -15413.191 -15554.852 -15554.852 274.0532 274.0532 67580.717 67580.717 1086.1937 1086.1937 47000 -15412.959 -15412.959 -15552.631 -15552.631 270.20455 270.20455 67646.932 67646.932 -787.58826 -787.58826 Loop time of 14.4945 on 1 procs for 1000 steps with 4000 atoms Performance: 5.961 ns/day, 4.026 hours/ns, 68.992 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.12 | 14.12 | 14.12 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070331 | 0.070331 | 0.070331 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24366 | 0.24366 | 0.24366 | 0.0 | 1.68 Other | | 0.06003 | | | 0.41 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: 373392 ave 373392 max 373392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373392 Ave neighs/atom = 93.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.075267541259, Press = -0.412333869211863 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15412.959 -15412.959 -15552.631 -15552.631 270.20455 270.20455 67646.932 67646.932 -787.58826 -787.58826 48000 -15411.231 -15411.231 -15553.129 -15553.129 274.51183 274.51183 67664.672 67664.672 -1205.8407 -1205.8407 Loop time of 16.4931 on 1 procs for 1000 steps with 4000 atoms Performance: 5.239 ns/day, 4.581 hours/ns, 60.632 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 | 16.079 | 16.079 | 16.079 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060255 | 0.060255 | 0.060255 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.294 | 0.294 | 0.294 | 0.0 | 1.78 Other | | 0.05994 | | | 0.36 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: 373070 ave 373070 max 373070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373070 Ave neighs/atom = 93.2675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.029254718853, Press = -0.898126651551683 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15411.231 -15411.231 -15553.129 -15553.129 274.51183 274.51183 67664.672 67664.672 -1205.8407 -1205.8407 49000 -15408.557 -15408.557 -15553.375 -15553.375 280.15991 280.15991 67657.33 67657.33 -979.27232 -979.27232 Loop time of 18.213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.744 ns/day, 5.059 hours/ns, 54.906 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.866 | 17.866 | 17.866 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060495 | 0.060495 | 0.060495 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24604 | 0.24604 | 0.24604 | 0.0 | 1.35 Other | | 0.04015 | | | 0.22 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: 372686 ave 372686 max 372686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372686 Ave neighs/atom = 93.1715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.022306625372, Press = -1.65171489842473 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15408.557 -15408.557 -15553.375 -15553.375 280.15991 280.15991 67657.33 67657.33 -979.27232 -979.27232 50000 -15411.753 -15411.753 -15554.494 -15554.494 276.14271 276.14271 67624.968 67624.968 -88.212052 -88.212052 Loop time of 18.1982 on 1 procs for 1000 steps with 4000 atoms Performance: 4.748 ns/day, 5.055 hours/ns, 54.951 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.78 | 17.78 | 17.78 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060734 | 0.060734 | 0.060734 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33688 | 0.33688 | 0.33688 | 0.0 | 1.85 Other | | 0.02024 | | | 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: 372450 ave 372450 max 372450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372450 Ave neighs/atom = 93.1125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.026278645882, Press = -1.75500528587106 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15411.753 -15411.753 -15554.494 -15554.494 276.14271 276.14271 67624.968 67624.968 -88.212052 -88.212052 51000 -15412.887 -15412.887 -15551.127 -15551.127 267.43494 267.43494 67601.29 67601.29 723.13388 723.13388 Loop time of 18.1227 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.034 hours/ns, 55.179 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.715 | 17.715 | 17.715 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060682 | 0.060682 | 0.060682 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28629 | 0.28629 | 0.28629 | 0.0 | 1.58 Other | | 0.06034 | | | 0.33 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: 372776 ave 372776 max 372776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372776 Ave neighs/atom = 93.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.001076991247, Press = -1.44061745446133 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15412.887 -15412.887 -15551.127 -15551.127 267.43494 267.43494 67601.29 67601.29 723.13388 723.13388 52000 -15409.182 -15409.182 -15550.303 -15550.303 273.00827 273.00827 67616.018 67616.018 300.91682 300.91682 Loop time of 13.8413 on 1 procs for 1000 steps with 4000 atoms Performance: 6.242 ns/day, 3.845 hours/ns, 72.248 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081636 | 0.081636 | 0.081636 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24641 | 0.24641 | 0.24641 | 0.0 | 1.78 Other | | 0.02051 | | | 0.15 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: 373296 ave 373296 max 373296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373296 Ave neighs/atom = 93.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.013660556064, Press = -1.16196026193353 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15409.182 -15409.182 -15550.303 -15550.303 273.00827 273.00827 67616.018 67616.018 300.91682 300.91682 53000 -15416.145 -15416.145 -15556.41 -15556.41 271.35208 271.35208 67606.741 67606.741 216.10108 216.10108 Loop time of 17.2939 on 1 procs for 1000 steps with 4000 atoms Performance: 4.996 ns/day, 4.804 hours/ns, 57.824 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.807 | 16.807 | 16.807 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08058 | 0.08058 | 0.08058 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36654 | 0.36654 | 0.36654 | 0.0 | 2.12 Other | | 0.04012 | | | 0.23 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: 373780 ave 373780 max 373780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373780 Ave neighs/atom = 93.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.99001702726, Press = -0.630017853581379 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15416.145 -15416.145 -15556.41 -15556.41 271.35208 271.35208 67606.741 67606.741 216.10108 216.10108 54000 -15411.71 -15411.71 -15555.344 -15555.344 277.87001 277.87001 67634.737 67634.737 -367.41857 -367.41857 Loop time of 17.9807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.805 ns/day, 4.995 hours/ns, 55.615 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.495 | 17.495 | 17.495 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080755 | 0.080755 | 0.080755 | 0.0 | 0.45 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.36493 | 0.36493 | 0.36493 | 0.0 | 2.03 Other | | 0.04017 | | | 0.22 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: 372382 ave 372382 max 372382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372382 Ave neighs/atom = 93.0955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.005318817367, Press = -0.722394635115951 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15411.71 -15411.71 -15555.344 -15555.344 277.87001 277.87001 67634.737 67634.737 -367.41857 -367.41857 55000 -15414.469 -15414.469 -15553.212 -15553.212 268.40666 268.40666 67689.193 67689.193 -1825.758 -1825.758 Loop time of 17.9323 on 1 procs for 1000 steps with 4000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.765 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.368 | 17.368 | 17.368 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060199 | 0.060199 | 0.060199 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44406 | 0.44406 | 0.44406 | 0.0 | 2.48 Other | | 0.05998 | | | 0.33 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: 372034 ave 372034 max 372034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372034 Ave neighs/atom = 93.0085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.010626519837, Press = -0.892975480259382 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15414.469 -15414.469 -15553.212 -15553.212 268.40666 268.40666 67689.193 67689.193 -1825.758 -1825.758 56000 -15412.31 -15412.31 -15552.619 -15552.619 271.43583 271.43583 67709.685 67709.685 -2507.6031 -2507.6031 Loop time of 16.8726 on 1 procs for 1000 steps with 4000 atoms Performance: 5.121 ns/day, 4.687 hours/ns, 59.268 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.404 | 16.404 | 16.404 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080384 | 0.080384 | 0.080384 | 0.0 | 0.48 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.36435 | 0.36435 | 0.36435 | 0.0 | 2.16 Other | | 0.02344 | | | 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: 372018 ave 372018 max 372018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372018 Ave neighs/atom = 93.0045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.027856948227, Press = -1.14141466499371 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15412.31 -15412.31 -15552.619 -15552.619 271.43583 271.43583 67709.685 67709.685 -2507.6031 -2507.6031 57000 -15412.43 -15412.43 -15553.442 -15553.442 272.79703 272.79703 67657.593 67657.593 -991.89785 -991.89785 Loop time of 14.9769 on 1 procs for 1000 steps with 4000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.769 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.495 | 14.495 | 14.495 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060542 | 0.060542 | 0.060542 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36578 | 0.36578 | 0.36578 | 0.0 | 2.44 Other | | 0.05546 | | | 0.37 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: 371766 ave 371766 max 371766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371766 Ave neighs/atom = 92.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.026728284656, Press = -1.11053349575263 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15412.43 -15412.43 -15553.442 -15553.442 272.79703 272.79703 67657.593 67657.593 -991.89785 -991.89785 58000 -15413.175 -15413.175 -15554.544 -15554.544 273.4874 273.4874 67623.973 67623.973 -127.94686 -127.94686 Loop time of 18.1759 on 1 procs for 1000 steps with 4000 atoms Performance: 4.754 ns/day, 5.049 hours/ns, 55.018 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 | 17.807 | 17.807 | 17.807 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060678 | 0.060678 | 0.060678 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26743 | 0.26743 | 0.26743 | 0.0 | 1.47 Other | | 0.04033 | | | 0.22 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: 372128 ave 372128 max 372128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372128 Ave neighs/atom = 93.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.003305775804, Press = -1.3322171998695 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15413.175 -15413.175 -15554.544 -15554.544 273.4874 273.4874 67623.973 67623.973 -127.94686 -127.94686 59000 -15419.068 -15419.068 -15558.608 -15558.608 269.94979 269.94979 67594.46 67594.46 325.53061 325.53061 Loop time of 18.1825 on 1 procs for 1000 steps with 4000 atoms Performance: 4.752 ns/day, 5.051 hours/ns, 54.998 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.737 | 17.737 | 17.737 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08027 | 0.08027 | 0.08027 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34462 | 0.34462 | 0.34462 | 0.0 | 1.90 Other | | 0.02059 | | | 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: 372808 ave 372808 max 372808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372808 Ave neighs/atom = 93.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990263606028, Press = -1.21236779265154 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15419.068 -15419.068 -15558.608 -15558.608 269.94979 269.94979 67594.46 67594.46 325.53061 325.53061 60000 -15410.197 -15410.197 -15551.185 -15551.185 272.7518 272.7518 67618.841 67618.841 175.28025 175.28025 Loop time of 18.1322 on 1 procs for 1000 steps with 4000 atoms Performance: 4.765 ns/day, 5.037 hours/ns, 55.151 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.727 | 17.727 | 17.727 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26452 | 0.26452 | 0.26452 | 0.0 | 1.46 Other | | 0.04011 | | | 0.22 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: 373200 ave 373200 max 373200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373200 Ave neighs/atom = 93.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.965949344209, Press = -1.23626066070846 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15410.197 -15410.197 -15551.185 -15551.185 272.7518 272.7518 67618.841 67618.841 175.28025 175.28025 61000 -15410.564 -15410.564 -15552.034 -15552.034 273.68309 273.68309 67566.212 67566.212 1745.9792 1745.9792 Loop time of 18.1761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.753 ns/day, 5.049 hours/ns, 55.017 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.711 | 17.711 | 17.711 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32475 | 0.32475 | 0.32475 | 0.0 | 1.79 Other | | 0.04017 | | | 0.22 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: 373620 ave 373620 max 373620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373620 Ave neighs/atom = 93.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.959239466149, Press = -1.27886156695114 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15410.564 -15410.564 -15552.034 -15552.034 273.68309 273.68309 67566.212 67566.212 1745.9792 1745.9792 62000 -15408.8 -15408.8 -15550.21 -15550.21 273.56734 273.56734 67545.178 67545.178 2398.5748 2398.5748 Loop time of 17.7881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.857 ns/day, 4.941 hours/ns, 56.217 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.301 | 17.301 | 17.301 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14032 | 0.14032 | 0.14032 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32631 | 0.32631 | 0.32631 | 0.0 | 1.83 Other | | 0.01995 | | | 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: 373674 ave 373674 max 373674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373674 Ave neighs/atom = 93.4185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951566249344, Press = -0.513705225199604 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15408.8 -15408.8 -15550.21 -15550.21 273.56734 273.56734 67545.178 67545.178 2398.5748 2398.5748 63000 -15414.141 -15414.141 -15554.031 -15554.031 270.62508 270.62508 67593.134 67593.134 762.54729 762.54729 Loop time of 18.1285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.162 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.763 | 17.763 | 17.763 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080414 | 0.080414 | 0.080414 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26458 | 0.26458 | 0.26458 | 0.0 | 1.46 Other | | 0.02013 | | | 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: 374460 ave 374460 max 374460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374460 Ave neighs/atom = 93.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951145110806, Press = -0.42815140228419 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15414.141 -15414.141 -15554.031 -15554.031 270.62508 270.62508 67593.134 67593.134 762.54729 762.54729 64000 -15411.391 -15411.391 -15552.188 -15552.188 272.3815 272.3815 67612.543 67612.543 338.49385 338.49385 Loop time of 18.2176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.743 ns/day, 5.060 hours/ns, 54.892 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.831 | 17.831 | 17.831 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080402 | 0.080402 | 0.080402 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26543 | 0.26543 | 0.26543 | 0.0 | 1.46 Other | | 0.04027 | | | 0.22 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: 373164 ave 373164 max 373164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373164 Ave neighs/atom = 93.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.937138792725, Press = -0.346924741273055 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15411.391 -15411.391 -15552.188 -15552.188 272.3815 272.3815 67612.543 67612.543 338.49385 338.49385 65000 -15414.777 -15414.777 -15552.756 -15552.756 266.92971 266.92971 67637.636 67637.636 -382.77377 -382.77377 Loop time of 18.116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.769 ns/day, 5.032 hours/ns, 55.200 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.649 | 17.649 | 17.649 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10076 | 0.10076 | 0.10076 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34593 | 0.34593 | 0.34593 | 0.0 | 1.91 Other | | 0.02036 | | | 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: 373030 ave 373030 max 373030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373030 Ave neighs/atom = 93.2575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951306759852, Press = -0.850324986307491 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15414.777 -15414.777 -15552.756 -15552.756 266.92971 266.92971 67637.636 67637.636 -382.77377 -382.77377 66000 -15413.997 -15413.997 -15553.335 -15553.335 269.55905 269.55905 67616.26 67616.26 109.18028 109.18028 Loop time of 18.2089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.745 ns/day, 5.058 hours/ns, 54.918 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.822 | 17.822 | 17.822 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060474 | 0.060474 | 0.060474 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30566 | 0.30566 | 0.30566 | 0.0 | 1.68 Other | | 0.02038 | | | 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: 372372 ave 372372 max 372372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372372 Ave neighs/atom = 93.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.948260777132, Press = -0.930265564309011 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15413.997 -15413.997 -15553.335 -15553.335 269.55905 269.55905 67616.26 67616.26 109.18028 109.18028 67000 -15412.526 -15412.526 -15555.154 -15555.154 275.92333 275.92333 67583.753 67583.753 949.57778 949.57778 Loop time of 18.3083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.620 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.881 | 17.881 | 17.881 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080958 | 0.080958 | 0.080958 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30602 | 0.30602 | 0.30602 | 0.0 | 1.67 Other | | 0.04064 | | | 0.22 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: 373006 ave 373006 max 373006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373006 Ave neighs/atom = 93.2515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939994711447, Press = -0.881052679167163 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15412.526 -15412.526 -15555.154 -15555.154 275.92333 275.92333 67583.753 67583.753 949.57778 949.57778 68000 -15413.351 -15413.351 -15556.432 -15556.432 276.8009 276.8009 67553.726 67553.726 1817.2864 1817.2864 Loop time of 18.1412 on 1 procs for 1000 steps with 4000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.123 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.716 | 17.716 | 17.716 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12063 | 0.12063 | 0.12063 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24433 | 0.24433 | 0.24433 | 0.0 | 1.35 Other | | 0.0603 | | | 0.33 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: 373192 ave 373192 max 373192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373192 Ave neighs/atom = 93.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964388755245, Press = -0.653231864065875 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15413.351 -15413.351 -15556.432 -15556.432 276.8009 276.8009 67553.726 67553.726 1817.2864 1817.2864 69000 -15409.389 -15409.389 -15552.227 -15552.227 276.32973 276.32973 67567.614 67567.614 1789.1108 1789.1108 Loop time of 18.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.343 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.635 | 17.635 | 17.635 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31343 | 0.31343 | 0.31343 | 0.0 | 1.73 Other | | 0.01999 | | | 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: 373324 ave 373324 max 373324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373324 Ave neighs/atom = 93.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.966106001783, Press = -0.447696520883296 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15409.389 -15409.389 -15552.227 -15552.227 276.32973 276.32973 67567.614 67567.614 1789.1108 1789.1108 70000 -15415.084 -15415.084 -15555.157 -15555.157 270.9804 270.9804 67589.993 67589.993 781.76576 781.76576 Loop time of 18.1265 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.035 hours/ns, 55.168 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.681 | 17.681 | 17.681 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14084 | 0.14084 | 0.14084 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2644 | 0.2644 | 0.2644 | 0.0 | 1.46 Other | | 0.04018 | | | 0.22 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: 373944 ave 373944 max 373944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373944 Ave neighs/atom = 93.486 Neighbor list builds = 0 Dangerous builds = 0 67620.7942113343 LAMMPS calculation completed