LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.58984 3.58984 3.58984 Created orthogonal box = (0 0 0) to (35.8984 35.8984 35.8984) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000335932 secs Initial system volume: 46261.956833336 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13926.945 -13926.945 -14068.139 -14068.139 273.15 273.15 46261.957 46261.957 3259.9541 3259.9541 1000 -13771.279 -13771.279 -13916.219 -13916.219 280.39679 280.39679 47119.213 47119.213 -1616.0332 -1616.0332 Loop time of 79.2967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.027 hours/ns, 12.611 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.844 | 78.844 | 78.844 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.16 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.28218 | 0.28218 | 0.28218 | 0.0 | 0.36 Other | | 0.04057 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13771.279 -13771.279 -13916.219 -13916.219 280.39679 280.39679 47119.213 47119.213 -1616.0332 -1616.0332 2000 -13785.658 -13785.658 -13925.543 -13925.543 270.6183 270.6183 46997.058 46997.058 565.55356 565.55356 Loop time of 83.1862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.107 hours/ns, 12.021 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.591 | 82.591 | 82.591 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15407 | 0.15407 | 0.15407 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.38047 | 0.38047 | 0.38047 | 0.0 | 0.46 Other | | 0.06041 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608232 ave 608232 max 608232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608232 Ave neighs/atom = 152.058 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13785.658 -13785.658 -13925.543 -13925.543 270.6183 270.6183 46997.058 46997.058 565.55356 565.55356 3000 -13778.152 -13778.152 -13917.962 -13917.962 270.47067 270.47067 47077.942 47077.942 -717.09454 -717.09454 Loop time of 81.1228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.534 hours/ns, 12.327 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.668 | 80.668 | 80.668 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0612 | 0.0612 | 0.0612 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.37309 | 0.37309 | 0.37309 | 0.0 | 0.46 Other | | 0.02059 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610840 ave 610840 max 610840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610840 Ave neighs/atom = 152.71 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13778.152 -13778.152 -13917.962 -13917.962 270.47067 270.47067 47077.942 47077.942 -717.09454 -717.09454 4000 -13783.479 -13783.479 -13923.332 -13923.332 270.55553 270.55553 46973.29 46973.29 1490.0597 1490.0597 Loop time of 91.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.480 hours/ns, 10.902 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.199 | 91.199 | 91.199 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16758 | 0.16758 | 0.16758 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32215 | 0.32215 | 0.32215 | 0.0 | 0.35 Other | | 0.04042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608674 ave 608674 max 608674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608674 Ave neighs/atom = 152.168 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13783.479 -13783.479 -13923.332 -13923.332 270.55553 270.55553 46973.29 46973.29 1490.0597 1490.0597 5000 -13781.004 -13781.004 -13920.846 -13920.846 270.53513 270.53513 47060.582 47060.582 -677.91541 -677.91541 Loop time of 94.5648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.268 hours/ns, 10.575 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.944 | 93.944 | 93.944 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.13 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.47358 | 0.47358 | 0.47358 | 0.0 | 0.50 Other | | 0.02045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612196 ave 612196 max 612196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612196 Ave neighs/atom = 153.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.830704006367, Press = 499.734921221711 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13781.004 -13781.004 -13920.846 -13920.846 270.53513 270.53513 47060.582 47060.582 -677.91541 -677.91541 6000 -13781.086 -13781.086 -13922.77 -13922.77 274.09762 274.09762 46999.835 46999.835 852.57201 852.57201 Loop time of 96.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.737 hours/ns, 10.389 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.581 | 95.581 | 95.581 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13101 | 0.13101 | 0.13101 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4774 | 0.4774 | 0.4774 | 0.0 | 0.50 Other | | 0.0633 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609550 ave 609550 max 609550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609550 Ave neighs/atom = 152.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850371683593, Press = 16.084943029876 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13781.086 -13781.086 -13922.77 -13922.77 274.09762 274.09762 46999.835 46999.835 852.57201 852.57201 7000 -13782.741 -13782.741 -13925.452 -13925.452 276.08505 276.08505 47063.082 47063.082 -1249.1544 -1249.1544 Loop time of 91.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.554 hours/ns, 10.870 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.495 | 91.495 | 91.495 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090286 | 0.090286 | 0.090286 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34799 | 0.34799 | 0.34799 | 0.0 | 0.38 Other | | 0.06036 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610756 ave 610756 max 610756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610756 Ave neighs/atom = 152.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.092928137633, Press = 18.7462654631455 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13782.741 -13782.741 -13925.452 -13925.452 276.08505 276.08505 47063.082 47063.082 -1249.1544 -1249.1544 8000 -13778.538 -13778.538 -13920.798 -13920.798 275.21297 275.21297 47007.979 47007.979 911.0997 911.0997 Loop time of 92.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.937 ns/day, 25.602 hours/ns, 10.850 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.598 | 91.598 | 91.598 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090824 | 0.090824 | 0.090824 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43662 | 0.43662 | 0.43662 | 0.0 | 0.47 Other | | 0.0404 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608766 ave 608766 max 608766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608766 Ave neighs/atom = 152.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.027496298688, Press = 7.08698873919955 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13778.538 -13778.538 -13920.798 -13920.798 275.21297 275.21297 47007.979 47007.979 911.0997 911.0997 9000 -13782.471 -13782.471 -13920.266 -13920.266 266.57377 266.57377 47057.76 47057.76 -517.12217 -517.12217 Loop time of 91.9829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.551 hours/ns, 10.872 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.433 | 91.433 | 91.433 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39888 | 0.39888 | 0.39888 | 0.0 | 0.43 Other | | 0.0203 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610392 ave 610392 max 610392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610392 Ave neighs/atom = 152.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.021525472765, Press = 7.05939424161485 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13782.471 -13782.471 -13920.266 -13920.266 266.57377 266.57377 47057.76 47057.76 -517.12217 -517.12217 10000 -13780.482 -13780.482 -13923.834 -13923.834 277.32465 277.32465 46985.815 46985.815 1156.5573 1156.5573 Loop time of 90.7466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.207 hours/ns, 11.020 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.228 | 90.228 | 90.228 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090908 | 0.090908 | 0.090908 | 0.0 | 0.10 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.38754 | 0.38754 | 0.38754 | 0.0 | 0.43 Other | | 0.04043 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609024 ave 609024 max 609024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609024 Ave neighs/atom = 152.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968893498649, Press = 7.10139668946272 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13780.482 -13780.482 -13923.834 -13923.834 277.32465 277.32465 46985.815 46985.815 1156.5573 1156.5573 11000 -13783.535 -13783.535 -13924.658 -13924.658 273.01072 273.01072 47072.287 47072.287 -1406.1201 -1406.1201 Loop time of 91.2661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.352 hours/ns, 10.957 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.778 | 90.778 | 90.778 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29682 | 0.29682 | 0.29682 | 0.0 | 0.33 Other | | 0.04031 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611476 ave 611476 max 611476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611476 Ave neighs/atom = 152.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.636707188467, Press = -0.393133935667281 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13783.535 -13783.535 -13924.658 -13924.658 273.01072 273.01072 47072.287 47072.287 -1406.1201 -1406.1201 12000 -13781.262 -13781.262 -13923.531 -13923.531 275.22953 275.22953 46974.466 46974.466 1499.353 1499.353 Loop time of 88.8332 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.676 hours/ns, 11.257 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.338 | 88.338 | 88.338 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34598 | 0.34598 | 0.34598 | 0.0 | 0.39 Other | | 0.04033 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608678 ave 608678 max 608678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608678 Ave neighs/atom = 152.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.662673965481, Press = 7.70222157680132 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13781.262 -13781.262 -13923.531 -13923.531 275.22953 275.22953 46974.466 46974.466 1499.353 1499.353 13000 -13781.757 -13781.757 -13922.055 -13922.055 271.41697 271.41697 47087.571 47087.571 -1541.358 -1541.358 Loop time of 87.0072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.169 hours/ns, 11.493 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.449 | 86.449 | 86.449 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13068 | 0.13068 | 0.13068 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40701 | 0.40701 | 0.40701 | 0.0 | 0.47 Other | | 0.02029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611454 ave 611454 max 611454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611454 Ave neighs/atom = 152.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.447187943643, Press = 0.918775847526545 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13781.757 -13781.757 -13922.055 -13922.055 271.41697 271.41697 47087.571 47087.571 -1541.358 -1541.358 14000 -13784.113 -13784.113 -13924.323 -13924.323 271.24557 271.24557 46971.715 46971.715 1451.3563 1451.3563 Loop time of 85.989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.886 hours/ns, 11.629 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.47 | 85.47 | 85.47 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34738 | 0.34738 | 0.34738 | 0.0 | 0.40 Other | | 0.04039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608332 ave 608332 max 608332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608332 Ave neighs/atom = 152.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.53635930709, Press = 4.85513783604905 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13784.113 -13784.113 -13924.323 -13924.323 271.24557 271.24557 46971.715 46971.715 1451.3563 1451.3563 15000 -13779.13 -13779.13 -13921.182 -13921.182 274.80875 274.80875 47073.2 47073.2 -1040.6889 -1040.6889 Loop time of 88.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.624 hours/ns, 11.281 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.998 | 87.998 | 87.998 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43761 | 0.43761 | 0.43761 | 0.0 | 0.49 Other | | 0.0807 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611442 ave 611442 max 611442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611442 Ave neighs/atom = 152.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.729020474382, Press = 2.17084646153731 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13779.13 -13779.13 -13921.182 -13921.182 274.80875 274.80875 47073.2 47073.2 -1040.6889 -1040.6889 16000 -13783.945 -13783.945 -13923.718 -13923.718 270.40086 270.40086 47015.054 47015.054 259.41623 259.41623 Loop time of 86.8451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.124 hours/ns, 11.515 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.296 | 86.296 | 86.296 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17126 | 0.17126 | 0.17126 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35735 | 0.35735 | 0.35735 | 0.0 | 0.41 Other | | 0.02049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608940 ave 608940 max 608940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608940 Ave neighs/atom = 152.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.676892807109, Press = 2.74753067158241 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13783.945 -13783.945 -13923.718 -13923.718 270.40086 270.40086 47015.054 47015.054 259.41623 259.41623 17000 -13778.373 -13778.373 -13922.131 -13922.131 278.11086 278.11086 47036.394 47036.394 -46.974924 -46.974924 Loop time of 89.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.740 hours/ns, 11.228 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.611 | 88.611 | 88.611 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051418 | 0.051418 | 0.051418 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34037 | 0.34037 | 0.34037 | 0.0 | 0.38 Other | | 0.06031 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610130 ave 610130 max 610130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610130 Ave neighs/atom = 152.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.651137463649, Press = 1.97859000339053 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13778.373 -13778.373 -13922.131 -13922.131 278.11086 278.11086 47036.394 47036.394 -46.974924 -46.974924 18000 -13784.686 -13784.686 -13924.747 -13924.747 270.95747 270.95747 47025.326 47025.326 -148.6331 -148.6331 Loop time of 86.264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.962 hours/ns, 11.592 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 | 85.736 | 85.736 | 85.736 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33635 | 0.33635 | 0.33635 | 0.0 | 0.39 Other | | 0.06025 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609540 ave 609540 max 609540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609540 Ave neighs/atom = 152.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.645446128612, Press = 1.99028884469201 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13784.686 -13784.686 -13924.747 -13924.747 270.95747 270.95747 47025.326 47025.326 -148.6331 -148.6331 19000 -13779.147 -13779.147 -13920.821 -13920.821 274.07739 274.07739 47035.722 47035.722 69.766981 69.766981 Loop time of 81.4174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.616 hours/ns, 12.282 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.804 | 80.804 | 80.804 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42142 | 0.42142 | 0.42142 | 0.0 | 0.52 Other | | 0.04053 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610064 ave 610064 max 610064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610064 Ave neighs/atom = 152.516 Neighbor list builds = 0 Dangest builds = 0 Dangerous builds = 0 flag: Temp = 332.874486439526, Press = -0.375943416583498 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13715.891 -13715.891 -13888.249 -13888.249 333.43859 333.43859 47272.731 47272.731 -1601.9195 -1601.9195 20000 -13717.306 -13717.306 -13887.665 -13887.665 329.57136 329.57136 47263.655 47263.655 -1268.6674 -1268.6674 Loop time of 83.7661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.268 hours/ns, 11.938 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.207 | 83.207 | 83.207 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36767 | 0.36767 | 0.36767 | 0.0 | 0.44 Other | | 0.06065 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605850 ave 605850 max 605850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605850 Ave neighs/atom = 151.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898001746788, Press = 0.774692935891364 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13717.306 -13717.306 -13887.665 -13887.665 329.57136 329.57136 47263.655 47263.655 -1268.6674 -1268.6674 21000 -13714.219 -13714.219 -13886.937 -13886.937 334.13352 334.13352 47278.669 47278.669 -1639.6647 -1639.6647 Loop time of 75.4874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.969 hours/ns, 13.247 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.077 | 75.077 | 75.077 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10141 | 0.10141 | 0.10141 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28855 | 0.28855 | 0.28855 | 0.0 | 0.38 Other | | 0.02045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606124 ave 606124 max 606124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606124 Ave neighs/atom = 151.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890333461381, Press = 2.47882893922524 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13714.219 -13714.219 -13886.937 -13886.937 334.13352 334.13352 47278.669 47278.669 -1639.6647 -1639.6647 22000 -13721.826 -13721.826 -13889.874 -13889.874 325.10009 325.10009 47228.399 47228.399 -694.34845 -694.34845 Loop time of 72.6043 on 1 procs for 1000 steps with 4000 atoms Perfor0.085 hours/ns, 13.830 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 | 71.71 | 71.71 | 71.71 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082265 | 0.082265 | 0.082265 | 0.0 | 0.11 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.46402 | 0.46402 | 0.46402 | 0.0 | 0.64 Other | | 0.05085 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611042 ave 611042 max 611042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611042 Ave neighs/atom = 152.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.570047076127, Press = 2.28424700400176 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13781.58 -13781.58 -13924.497 -13924.497 276.48261 276.48261 47085.925 47085.925 -1765.3408 -1765.3408 23000 -13779.347 -13779.347 -13923.386 -13923.386 278.6517 278.6517 46984.532 46984.532 1229.1257 1229.1257 Loop time of 74.1946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.610 hours/ns, 13.478 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.579 | 73.579 | 73.579 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14033 | 0.14033 | 0.14033 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.45497 | 0.45497 | 0.45497 | 0.0 | 0.61 Other | | 0.02021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608636 ave 608636 max 608636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608636 Ave neighs/atom = 152.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.682053475616, Press = 0.865190706304907 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13779.347 -13779.347 -13923.386 -13923.386 278.6517 278.6517 46984.532 46984.532 1229.1257 1229.1257 24000 -13783.673 -13783.673 -13921.858 -13921.858 267.32834 267.32834 47092.145 47092.145 -1679.2666 -1679.2666 Loop time of 77.6055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.557 hours/ns, 12.886 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.087 | 77.087 | 77.087 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36731 | 0.36731 | 0.36731 | 0.0 | 0.47 Other | | 0.04039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611818 ave 611818 max 611818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611818 Ave neighs/atom = 152.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.777280295788, Press = 1.56686654989554 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13783.673 -13783.673 -13921.858 -13921.858 267.32834 267.32834 47092.145 47092.145 -1679.2666 -1679.2666 25000 -13784.038 -13784.038 -13923.711 -13923.711 270.20675 270.20675 46954.838 46954.838 1911.2628 1911.2628 Loop time of 76.3174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.199 hours/ns, 13.103 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.902 | 75.902 | 75.902 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060022 | 0.060022 | 0.060022 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31525 | 0.31525 | 0.31525 | 0.0 | 0.41 Other | | 0.03993 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608480 ave 608480 max 608480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608480 Ave neighs/atom = 152.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.834555812774, Press = 0.781815734550467 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13784.038 -13784.038 -13923.711 -13923.711 270.20675 270.20675 46954.838 46954.838 1911.2628 1911.2628 26000 -13778.998 -13778.998 -13919.733 -13919.733 272.26307 272.26307 47073.181 47073.181 -815.31007 -815.31007 Loop time of 76.0613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.136 ns/day, 21.128 hours/ns, 13.147 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.545 | 75.545 | 75.545 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38567 | 0.38567 | 0.38567 | 0.0 | 0.51 Other | | 0.02015 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612526 ave 612526 max 612526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612526 Ave neighs/atom = 153.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.851531460191, Press = 1.25575343359853 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13778.998 -13778.998 -13919.733 -13919.733 272.26307 272.26307 47073.181 47073.181 -815.31007 -815.31007 27000 -13785.071 -13785.071 -13922.927 -13922.927 266.69105 266.69105 47004.843 47004.843 612.89683 612.89683 Loop time of 74.4925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.692 hours/ns, 13.424 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.005 | 74.005 | 74.005 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070454 | 0.070454 | 0.070454 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35686 | 0.35686 | 0.35686 | 0.0 | 0.48 Other | | 0.06032 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609226 ave 609226 max 609226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609226 Ave neighs/atom = 152.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842080305778, Press = 0.181343431137986 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13785.071 -13785.071 -13922.927 -13922.927 266.69105 266.69105 47004.843 47004.843 612.89683 612.89683 28000 -13779.193 -13779.193 -13922.725 -13922.725 277.6734 277.6734 47071.623 47071.623 -1047.8077 -1047.8077 Loop time of 72.5607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.156 hours/ns, 13.782 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.052 | 72.052 | 72.052 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3372 | 0.3372 | 0.3372 | 0.0 | 0.46 Other | | 0.06035 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610950 ave 610950 max 610950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610950 Ave neighs/atom = 152.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.810652336965, Press = 0.764202616260715 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13779.193 -13779.193 -13922.725 -13922.725 277.6734 277.6734 47071.623 47071.623 -1047.8077 -1047.8077 29000 -13779.229 -13779.229 -13922.273 -13922.273 276.72788 276.72788 46971.648 46971.648 1698.4069 1698.4069 Loop time of 72.3111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.086 hours/ns, 13.829 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 | 71.913 | 71.913 | 71.913 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25714 | 0.25714 | 0.25714 | 0.0 | 0.36 Other | | 0.04029 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609058 ave 609058 max 609058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609058 Ave neighs/atom = 152.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.763409625274, Press = 1.26863784694207 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13779.229 -13779.229 -13922.273 -13922.273 276.72788 276.72788 46971.648 46971.648 1698.4069 1698.4069 30000 -13782.212 -13782.212 -13926.153 -13926.153 278.46424 278.46424 47107.174 47107.174 -2526.5274 -2526.5274 Loop time of 71.0115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.725 hours/ns, 14.082 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 | 70.403 | 70.403 | 70.403 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45784 | 0.45784 | 0.45784 | 0.0 | 0.64 Other | | 0.04053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612096 ave 612096 max 612096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612096 Ave neighs/atom = 153.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.707153755237, Press = 0.550421066421616 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13782.212 -13782.212 -13926.153 -13926.153 278.46424 278.46424 47107.174 47107.174 -2526.5274 -2526.5274 31000 -13781.773 -13781.773 -13925.12 -13925.12 277.31404 277.31404 46962.457 46962.457 1605.5953 1605.5953 Loop time of 78.1347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.704 hours/ns, 12.798 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.556 | 77.556 | 77.556 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20138 | 0.20138 | 0.20138 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.297 | 0.297 | 0.297 | 0.0 | 0.38 Other | | 0.08047 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607622 ave 607622 max 607622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607622 Ave neighs/atom = 151.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.726521415526, Press = 1.36176402092814 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13781.773 -13781.773 -13925.12 -13925.12 277.31404 277.31404 46962.457 46962.457 1605.5953 1605.5953 32000 -13782.92 -13782.92 -13922.584 -13922.584 270.18956 270.18956 47066.533 47066.533 -1026.9686 -1026.9686 Loop time of 83.2792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.133 hours/ns, 12.008 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.792 | 82.792 | 82.792 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33614 | 0.33614 | 0.33614 | 0.0 | 0.40 Other | | 0.04031 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612032 ave 612032 max 612032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612032 Ave neighs/atom = 153.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.653064163514, Press = 0.97100794635672 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13782.92 -13782.92 -13922.584 -13922.584 270.18956 270.18956 47066.533 47066.533 -1026.9686 -1026.9686 33000 -13783.244 -13783.244 -13924.721 -13924.721 273.69786 273.69786 47002.908 47002.908 531.3246 531.3246 Loop time of 78.9964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.943 hours/ns, 12.659 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.479 | 78.479 | 78.479 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28661 | 0.28661 | 0.28661 | 0.0 | 0.36 Other | | 0.07033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609364 ave 609364 max 609364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609364 Ave neighs/atom = 152.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.695384790029, Press = 1.11757553070689 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13783.244 -13783.244 -13924.721 -13924.721 273.69786 273.69786 47002.908 47002.908 531.3246 531.3246 34000 -13778.739 -13778.739 -13922.954 -13922.954 278.99471 278.99471 47069.816 47069.816 -1082.1717 -1082.1717 Loop time of 75.0496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.847 hours/ns, 13.325 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.742 | 74.742 | 74.742 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05042 | 0.05042 | 0.05042 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.23711 | 0.23711 | 0.23711 | 0.0 | 0.32 Other | | 0.02007 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610548 ave 610548 max 610548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610548 Ave neighs/atom = 152.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.708350051497, Press = 0.384120342025437 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13778.739 -13778.739 -13922.954 -13922.954 278.99471 278.99471 47069.816 47069.816 -1082.1717 -1082.1717 35000 -13781.243 -13781.243 -13921.016 -13921.016 270.40061 270.40061 46980.805 46980.805 1563.2911 1563.2911 Loop time of 72.2668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.074 hours/ns, 13.838 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.789 | 71.789 | 71.789 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090293 | 0.090293 | 0.090293 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34687 | 0.34687 | 0.34687 | 0.0 | 0.48 Other | | 0.04028 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609358 ave 609358 max 609358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609358 Ave neighs/atom = 152.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.77402301584, Press = 1.26664010912916 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13781.243 -13781.243 -13921.016 -13921.016 270.40061 270.40061 46980.805 46980.805 1563.2911 1563.2911 36000 -13783.759 -13783.759 -13922.941 -13922.941 269.25698 269.25698 47098.644 47098.644 -1985.5803 -1985.5803 Loop time of 70.9636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.712 hours/ns, 14.092 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.548 | 70.548 | 70.548 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090376 | 0.090376 | 0.090376 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28536 | 0.28536 | 0.28536 | 0.0 | 0.40 Other | | 0.04007 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611936 ave 611936 max 611936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611936 Ave neighs/atom = 152.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.749642831686, Press = 0.220960850763509 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13783.759 -13783.759 -13922.941 -13922.941 269.25698 269.25698 47098.644 47098.644 -1985.5803 -1985.5803 37000 -13777.108 -13777.108 -13920.61 -13920.61 277.61573 277.61573 46940.482 46940.482 2814.6307 2814.6307 Loop time of 63.3854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.607 hours/ns, 15.777 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.003 | 63.003 | 63.003 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084652 | 0.084652 | 0.084652 | 0.0 | 0.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27718 | 0.27718 | 0.27718 | 0.0 | 0.44 Other | | 0.02028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608540 ave 608540 max 608540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608540 Ave neighs/atom = 152.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.753925257318, Press = 1.68578203237 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13777.108 -13777.108 -13920.61 -13920.61 277.61573 277.61573 46940.482 46940.482 2814.6307 2814.6307 38000 -13783.567 -13783.567 -13922.425 -13922.425 268.63041 268.63041 47053.378 47053.378 -645.69615 -645.69615 Loop time of 69.1569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.210 hours/ns, 14.460 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.655 | 68.655 | 68.655 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36034 | 0.36034 | 0.36034 | 0.0 | 0.52 Other | | 0.02036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612868 ave 612868 max 612868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612868 Ave neighs/atom = 153.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.76416900859, Press = 0.378373768068252 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13783.567 -13783.567 -13922.425 -13922.425 268.63041 268.63041 47053.378 47053.378 -645.69615 -645.69615 39000 -13779.771 -13779.771 -13921.82 -13921.82 274.80438 274.80438 47007.58 47007.58 747.74421 747.74421 Loop time of 76.2954 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.193 hours/ns, 13.107 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.838 | 75.838 | 75.838 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090572 | 0.090572 | 0.090572 | 0.0 | 0.12 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.34668 | 0.34668 | 0.34668 | 0.0 | 0.45 Other | | 0.02026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609650 ave 609650 max 609650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609650 Ave neighs/atom = 152.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.750703461442, Press = 0.595712859167079 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13779.771 -13779.771 -13921.82 -13921.82 274.80438 274.80438 47007.58 47007.58 747.74421 747.74421 40000 -13781.659 -13781.659 -13922.129 -13922.129 271.74791 271.74791 47058.402 47058.402 -696.27368 -696.27368 Loop time of 75.7837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.051 hours/ns, 13.195 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.317 | 75.317 | 75.317 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13079 | 0.13079 | 0.13079 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29509 | 0.29509 | 0.29509 | 0.0 | 0.39 Other | | 0.04083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611122 ave 611122 max 611122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611122 Ave neighs/atom = 152.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.782966651619, Press = 0.586121851494854 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13781.659 -13781.659 -13922.129 -13922.129 271.74791 271.74791 47058.402 47058.402 -696.27368 -696.27368 41000 -13775.593 -13775.593 -13920.213 -13920.213 279.77656 279.77656 46993.702 46993.702 1449.2983 1449.2983 Loop time of 75.3441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.929 hours/ns, 13.272 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.806 | 74.806 | 74.806 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14072 | 0.14072 | 0.14072 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33671 | 0.33671 | 0.33671 | 0.0 | 0.45 Other | | 0.06037 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609532 ave 609532 max 609532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609532 Ave neighs/atom = 152.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838314261483, Press = 1.41554634526296 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13775.593 -13775.593 -13920.213 -13920.213 279.77656 279.77656 46993.702 46993.702 1449.2983 1449.2983 42000 -13781.79 -13781.79 -13922.258 -13922.258 271.7452 271.7452 47102.986 47102.986 -1922.4871 -1922.4871 Loop time of 71.558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.877 hours/ns, 13.975 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 | 71.078 | 71.078 | 71.078 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31822 | 0.31822 | 0.31822 | 0.0 | 0.44 Other | | 0.04043 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611370 ave 611370 max 611370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611370 Ave neighs/atom = 152.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884659356703, Press = -0.0033955613496922 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13781.79 -13781.79 -13922.258 -13922.258 271.7452 271.7452 47102.986 47102.986 -1922.4871 -1922.4871 43000 -13778.701 -13778.701 -13920.349 -13920.349 274.0261 274.0261 46993.384 46993.384 1367.6977 1367.6977 Loop time of 66.9763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.605 hours/ns, 14.931 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.619 | 66.619 | 66.619 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070721 | 0.070721 | 0.070721 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24675 | 0.24675 | 0.24675 | 0.0 | 0.37 Other | | 0.04006 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608190 ave 608190 max 608190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608190 Ave neighs/atom = 152.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884734972711, Press = 1.0468376341359 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13778.701 -13778.701 -13920.349 -13920.349 274.0261 274.0261 46993.384 46993.384 1367.6977 1367.6977 44000 -13782.712 -13782.712 -13922.751 -13922.751 270.91478 270.91478 47040.437 47040.437 -289.3538 -289.3538 Loop time of 62.8135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.448 hours/ns, 15.920 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 | 62.524 | 62.524 | 62.524 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070491 | 0.070491 | 0.070491 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19848 | 0.19848 | 0.19848 | 0.0 | 0.32 Other | | 0.02012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611620 ave 611620 max 611620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611620 Ave neighs/atom = 152.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874292483413, Press = 0.229228939209437 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13782.712 -13782.712 -13922.751 -13922.751 270.91478 270.91478 47040.437 47040.437 -289.3538 -289.3538 45000 -13780.452 -13780.452 -13922.104 -13922.104 274.03474 274.03474 47039.85 47039.85 -209.84537 -209.84537 Loop time of 65.4089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.169 hours/ns, 15.288 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.05 | 65.05 | 65.05 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081795 | 0.081795 | 0.081795 | 0.0 | 0.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23699 | 0.23699 | 0.23699 | 0.0 | 0.36 Other | | 0.04043 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610164 ave 610164 max 610164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610164 Ave neighs/atom = 152.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870266726076, Press = 0.766207623379366 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13780.452 -13780.452 -13922.104 -13922.104 274.03474 274.03474 47039.85 47039.85 -209.84537 -209.84537 46000 -13785.051 -13785.051 -13924.061 -13924.061 268.924 268.924 47011.607 47011.607 346.68989 346.68989 Loop time of 61.5067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.085 hours/ns, 16.258 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.168 | 61.168 | 61.168 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09051 | 0.09051 | 0.09051 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29644 | 0.29644 | 0.29644 | 0.0 | 0.44 Other | | 0.02014 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609534 ave 609534 max 609534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609534 Ave neighs/atom = 152.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.534955415195, Press = -0.357726923840482 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13714.381 -13714.381 -13887.917 -13887.917 335.71816 335.71816 47175.571 47175.571 1085.526 1085.526 47000 -13721.359 -13721.359 -13890.978 -13890.978 328.13937 328.13937 47172.947 47172.947 764.94883 764.94883 Loop time of 63.9497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.764 hours/ns, 15.637 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.563 | 63.563 | 63.563 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090849 | 0.090849 | 0.090849 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25551 | 0.25551 | 0.25551 | 0.0 | 0.40 Other | | 0.04039 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608882 ave 608882 max 608882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608882 Ave neighs/atom = 152.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.521734064539, Press = -0.733887192624901 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13721.359 -13721.359 -13890.978 -13890.978 328.13937 328.13937 47172.947 47172.947 764.94883 764.94883 48000 -13717.682 -13717.682 -13890.638 -13890.638 334.59516 334.59516 47199.043 47199.043 180.10753 180.10753 Loop time of 59.7317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.592 hours/ns, 16.742 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.357 | 59.357 | 59.357 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050618 | 0.050618 | 0.050618 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26331 | 0.26331 | 0.26331 | 0.0 | 0.44 Other | | 0.06028 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608658 ave 608658 max 608658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608658 Ave neighs/atom = 152.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.553579509022, Press = -0.91543994716019 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13717.682 -13717.682 -13890.638 -13890.638 334.59516 334.59516 47199.043 47199.043 180.10753 180.10753 49000 -13712.28 -13712.28 -13886.469 -13886.469 336.98138 336.98138 47216.967 47216.967 309.18365 309.18365 Loop time of 58.8239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.340 hours/ns, 17.000 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.497 | 58.497 | 58.497 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050597 | 0.050597 | 0.050597 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23718 | 0.23718 | 0.23718 | 0.0 | 0.40 Other | | 0.03887 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607716 ave 607716 max 607716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607716 Ave neighs/atom = 151.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.591101762789, Press = -1.02865150696707 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13712.28 -13712.28 -13886.469 -13886.469 336.98138 336.98138 47216.967 47216.967 309.18365 309.18365 50000 -13718.751 -13718.751 -13888.198 -13888.198 327.80663 327.80663 47183.823 47183.823 757.30198 757.30198 Loop time of 54.1291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.036 hours/ns, 18.474 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.861 | 53.861 | 53.861 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070655 | 0.070655 | 0.070655 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17675 | 0.17675 | 0.17675 | 0.0 | 0.33 Other | | 0.02034 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607340 ave 607340 max 607340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607340 Ave neighs/atom = 151.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.66190591635, Press = -1.1943049710175 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13718.751 -13718.751 -13888.198 -13888.198 327.80663 327.80663 47183.823 47183.823 757.30198 757.30198 51000 -13714.409 -13714.409 -13887.758 -13887.758 335.35591 335.35591 47211.853 47211.853 159.94213 159.94213 Loop time of 62.3739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.326 hours/ns, 16.032 timesteps/s 58. threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.223 | 58.223 | 58.223 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050547 | 0.050547 | 0.050547 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25711 | 0.25711 | 0.25711 | 0.0 | 0.44 Other | | 0.04047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611060 ave 611060 max 611060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611060 Ave neighs/atom = 152.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940515944977, Press = 0.923606442141019 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13784.053 -13784.053 -13922.383 -13922.383 267.60772 267.60772 47050.018 47050.018 -525.55676 -525.55676 52000 -13778.679 -13778.679 -13919.329 -13919.329 272.09662 272.09662 47021.143 47021.143 641.39558 641.39558 Loop time of 60.0652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.685 hours/ns, 16.649 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.635 | 59.635 | 59.635 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050473 | 0.050473 | 0.050473 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31942 | 0.31942 | 0.31942 | 0.0 | 0.53 Other | | 0.06029 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609468 ave 609468 max 609468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609468 Ave neighs/atom = 152.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936262589375, Press = 0.606018082030106 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13778.679 -13778.679 -13919.329 -13919.329 272.09662 272.09662 47021.143 47021.143 641.39558 641.39558 53000 -13786.614 -13786.614 -13923.558 -13923.558 264.92777 264.92777 47019.889 47019.889 42.752079 42.752079 Loop time of 57.9277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.091 hours/ns, 17.263 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.56 | 57.56 | 57.56 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13037 | 0.13037 | 0.13037 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2167 | 0.2167 | 0.2167 | 0.0 | 0.37 Other | | 0.02025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610836 ave 610836 max 610836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610836 Ave neighs/atom = 152.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917843535263, Press = 0.809639388681185 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13786.614 -13786.614 -13923.558 -13923.558 264.92777 264.92777 47019.889 47019.889 42.752079 42.752079 54000 -13781.436 -13781.436 -13923.751 -13923.751 275.31883 275.31883 46982.892 46982.892 1196.9286 1196.9286 Loop time of 54.8509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.236 hours/ns, 18.231 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.541 | 54.541 | 54.541 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071681 | 0.071681 | 0.071681 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19802 | 0.19802 | 0.19802 | 0.0 | 0.36 Other | | 0.04029 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610348 ave 610348 max 610348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610348 Ave neighs/atom = 152.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903384008004, Press = 0.0600661702010037 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13781.436 -13781.436 -13923.751 -13923.751 275.31883 275.31883 46982.892 46982.892 1196.9286 1196.9286 55000 -13775.742 -13775.742 -13918.33 -13918.33 275.84728 275.84728 47131.132 47131.132 -2185.9159 -2185.9159 Loop time of 54.9818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.273 hours/ns, 18.188 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.58 | 54.58 | 54.58 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27671 | 0.27671 | 0.27671 | 0.0 | 0.50 Other | | 0.02012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611316 ave 611316 max 611316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611316 Ave neighs/atom = 152.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90836407482, Press = 0.439579965210621 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13775.742 -13775.742 -13918.33 -13918.33 275.84728 275.84728 47131.132 47131.132 -2185.9159 -2185.9159 56000 -13782.928 -13782.928 56000 -13714.786 -13714.786 -13886.512 -13886.512 332.21673 332.21673 47250.382 47250.382 -771.97296 -771.97296 Loop time of 57.2175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.894 hours/ns, 17.477 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.851 | 56.851 | 56.851 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070471 | 0.070471 | 0.070471 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25634 | 0.25634 | 0.25634 | 0.0 | 0.45 Other | | 0.04017 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606922 ave 606922 max 606922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606922 Ave neighs/atom = 151.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.597342832428, Press = -0.609674834328009 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13714.786 -13714.786 -13886.512 -13886.512 332.21673 332.21673 47250.382 47250.382 -771.97296 -771.97296 57000 -13720.233 -13720.233 -13892.606 -13892.606 333.46816 333.46816 47218.179 47218.179 -610.10631 -610.10631 Loop time of 56.4579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.683 hours/ns, 17.712 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.153 | 56.153 | 56.153 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069989 | 0.069989 | 0.069989 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21507 | 0.21507 | 0.21507 | 0.0 | 0.38 Other | | 0.02005 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606702 ave 606702 max 606702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606702 Ave neighs/atom = 151.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.600066721124, Press = -0.550987330259702 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13720.233 -13720.233 -13892.606 -13892.606 333.46816 333.46816 47218.179 47218.179 -610.10631 -610.10631 58000 -13713.999 -13713.999 -13887.223 -13887.223 335.11382 335.11382 47214.122 47214.122 182.91209 182.91209 Loop time of 61.8182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.172 hours/ns, 16.176 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.487 | 61.487 | 61.487 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071435 | 0.071435 | 0.071435 | 0.0 | 0.12 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23932 | 0.23932 | 0.23932 | 0.0 | 0.39 Other | | 0.02058 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607092 ave 607092 max 607092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607092 Ave neighs/atom = 151.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.633103465929, Press = -0.319572166905293 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13713.999 -13713.999 -13887.223 -13887.223 335.11382 335.11382 47214.122 47214.122 182.91209 182.91209 59000 -13715.847 -13715.847 -13886.607 -13886.607 330.34622 330.34622 47181.035 47181.035 1063.9329 1063.9329 Loop time of 64.0162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.782 hours/ns, 15.621 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.623 | 63.623 | 63.623 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092101 | 0.092101 | 0.092101 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28034 | 0.28034 | 0.28034 | 0.0 | 0.44 Other | | 0.02084 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607566 ave 607566 max 607566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607566 Ave neighs/atom = 151.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.659510196762, Press = 0.52095191742437 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13715.847 -13715.847 -13886.607 -13886.607 330.34622 330.34622 47181.035 47181.035 1063.9329 1063.9329 60000 -13719.643 -13719.643 -13891.438 -13891.438 332.34965 332.34965 47132.018 47132.018 1854.6425 1854.6425 Loop time of 61.2059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.002 hours/ns, 16.338 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.771 | 60.771 | 60.771 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13281 | 0.13281 | 0.13281 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28155 | 0.28155 | 0.28155 | 0.0 | 0.46 Other | | 0.02091 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608468 ave 608468 max 608468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608468 Ave neighs/atom = 152.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.698737465675, Press = 0.556971060545526 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13719.643 -13719.643 -13891.438 -13891.438 332.34965 332.34965 47132.018 47132.018 1854.6425 1854.6425 61000 -13717.459 -13717.459 -13889.847 -13889.847 333.49545 333.49545 47139.915 47139.915 1805.6108 1805.6108 Loop time of 54.8042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.223 hours/ns, 18.247 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.402 | 54.402 | 54.402 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22842 | 0.22842 | 0.22842 | 0.0 | 0.42 Other | | 0.06086 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609680 ave 609680 max 609680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609680 Ave neighs/atom = 152.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.674365918089, Press = -0.429490680880023 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13717.459 -13717.459 -13889.847 -13889.847 333.49545 333.49545 47139.915 47139.915 1805.6108 1805.6108 62000 -13717.97 -13717.97 -13890.747 -13890.747 334.24887 334.24887 47183.758 47183.758 488.83276 488.83276 Loop time of 54.6548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.182 hours/ns, 18.297 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.301 | 54.301 | 54.301 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092305 | 0.092305 | 0.092305 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2209 | 0.2209 | 0.2209 | 0.0 | 0.40 Other | | 0.04082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609512 ave 609512 max 609512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609512 Ave neighs/atom = 152.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.680873516353, Press = -0.709032876919908 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13717.97 -13717.97 -13890.747 -13890.747 334.24887 334.24887 47183.758 47183.758 488.83276 488.83276 63000 -13708.352 -13708.352 -13883.54 -13883.54 338.91396 338.91396 47195.912 47195.912 1186.1725 1186.1725 Loop time of 53.1723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.770 hours/ns, 18.807 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 | 52.836 | 52.836 | 52.836 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073087 | 0.073087 | 0.073087 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22186 | 0.22186 | 0.22186 | 0.0 | 0.42 Other | | 0.04103 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608690 ave 608690 max 608690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608690 Ave neighs/atom = 152.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.708513105506, Press = -0.946567181761641 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13708.352 -13708.352 -13883.54 -13883.54 338.91396 338.91396 47195.912 47195.912 1186.1725 1186.1725 64000 -13717.567 -13717.567 -13888.74 -13888.74 331.14639 331.14639 47177.446 47177.446 907.97697 907.97697 Loop time of 51.4815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.300 hours/ns, 19.424 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.202 | 51.202 | 51.202 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052753 | 0.052753 | 0.052753 | 0.0 | 0.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20566 | 0.20566 | 0.20566 | 0.0 | 0.40 Other | | 0.02137 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608390 ave 608390 max 608390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608390 Ave neighs/atom = 152.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743978665492, Press = -1.16069187670011 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13717.567 -13717.567 -13888.74 -13888.74 331.14639 331.14639 47177.446 47177.446 907.97697 907.97697 65000 -13718.378 -13718.378 -13890.139 -13890.139 332.283 332.283 47215.095 47215.095 -273.01175 -273.01175 Loop time of 51.0166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.171 hours/ns, 19.601 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.746 | 50.746 | 50.746 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052868 | 0.052868 | 0.052868 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17634 | 0.17634 | 0.17634 | 0.0 | 0.35 Other | | 0.04087 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608590 ave 608590 max 608590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608590 Ave neighs/atom = 152.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730599650607, Press = -1.90004393097535 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13718.378 -13718.378 -13890.139 -13890.139 332.283 332.283 47215.095 47215.095 -273.01175 -273.01175 66000 -13714.7 -13714.7 -13888.717 -13888.717 336.64917 336.64917 47250.674 47250.674 -1015.7505 -1015.7505 Loop time of 51.6709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.353 hours/ns, 19.353 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.335 | 51.335 | 51.335 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073285 | 0.073285 | 0.073285 | 0.0 | 0.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22164 | 0.22164 | 0.22164 | 0.0 | 0.43 Other | | 0.04102 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607756 ave 607756 max 607756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607756 Ave neighs/atom = 151.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742587731108, Press = -1.67071931710529 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13714.7 -13714.7 -13888.717 -13888.717 336.64917 336.64917 47250.674 47250.674 -1015.7505 -1015.7505 67000 -13715.328 -13715.328 -13886.404 -13886.404 330.95726 330.95726 47239.731 47239.731 -535.51625 -535.51625 Loop time of 47.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.804 ns/day, 13.307 hours/ns, 20.875 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.668 | 47.668 | 47.668 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053148 | 0.053148 | 0.053148 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16181 | 0.16181 | 0.16181 | 0.0 | 0.34 Other | | 0.02128 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606202 ave 606202 max 606202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606202 Ave neighs/atom = 151.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748121210999, Press = -0.958459670041751 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13715.328 -13715.328 -13886.404 -13886.404 330.95726 330.95726 47239.731 47239.731 -535.51625 -535.51625 68000 -13718.586 -13718.586 -13888.254 -13888.254 328.23508 328.23508 47220.587 47220.587 -264.23247 -264.23247 Loop time of 48.6003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.778 ns/day, 13.500 hours/ns, 20.576 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.209 | 48.209 | 48.209 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11574 | 0.11574 | 0.11574 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25376 | 0.25376 | 0.25376 | 0.0 | 0.52 Other | | 0.02132 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606992 ave 606992 max 606992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606992 Ave neighs/atom = 151.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784379038507, Press = -0.918627446155355 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13718.586 -13718.586 -13888.254 -13888.254 328.23508 328.23508 47220.587 47220.587 -264.23247 -264.23247 69000 -13715.29 -13715.29 -13889.239 -13889.239 336.5156 336.5156 47241.13 47241.13 -834.2666 -834.2666 Loop time of 62.4596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.350 hours/ns, 16.010 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.036 | 62.036 | 62.036 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095351 | 0.095351 | 0.095351 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30643 | 0.30643 | 0.30643 | 0.0 | 0.49 Other | | 0.02221 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607474 ave 607474 max 607474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607474 Ave neighs/atom = 151.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801087042344, Press = -0.988897305577107 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13715.29 -13715.29 -13889.239 -13889.239 336.5156 336.5156 47241.13 47241.13 -834.2666 -834.2666 70000 -13717.5 -13717.5 -13890.127 -13890.127 333.95809 333.95809 47321.5 47321.5 -3137.1068 -3137.1068 Loop time of 60.6005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.833 hours/ns, 16.502 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.275 | 60.275 | 60.275 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18788 | 0.18788 | 0.18788 | 0.0 | 0.31 Other | | 0.02206 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606858 ave 606858 max 606858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606858 Ave neighs/atom = 151.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.797570471347, Press = -1.1118095214379 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13717.5 -13717.5 -13890.127 -13890.127 333.95809 333.95809 47321.5 47321.5 -3137.1068 -3137.1068 71000 -13711.982 -13711.982 -13885.39 -13885.39 335.46963 335.46963 47303.259 47303.259 -2099.6076 -2099.6076 Loop time of 61.256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.016 hours/ns, 16.325 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.851 | 60.851 | 60.851 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095394 | 0.095394 | 0.095394 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26747 | 0.26747 | 0.26747 | 0.0 | 0.44 Other | | 0.04212 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604558 ave 604558 max 604558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604558 Ave neighs/atom = 151.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840049829056, Press = -0.559065047066933 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13711.982 -13711.982 -13885.39 -13885.39 335.46963 335.46963 47303.259 47303.259 -2099.6076 -2099.6076 72000 -13717.442 -13717.442 -13888.798 -13888.798 331.5002 331.5002 47272.85 47272.85 -1712.5528 -1712.5528 Loop time of 61.0442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.957 hours/ns, 16.382 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.511 | 60.511 | 60.511 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15492 | 0.15492 | 0.15492 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33596 | 0.33596 | 0.33596 | 0.0 | 0.55 Other | | 0.04188 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605790 ave 605790 max 605790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605790 Ave neighs/atom = 151.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855853202009, Press = -0.55267488298427 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13717.442 -13717.442 -13888.798 -13888.798 331.5002 331.5002 47272.85 47272.85 -1712.5528 -1712.5528 73000 -13717.951 -13717.951 -13890.925 -13890.925 334.62856 334.62856 47247.612 47247.612 -1243.4241 -1243.4241 Loop time of 60.3352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.760 hours/ns, 16.574 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.993 | 59.993 | 59.993 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074665 | 0.074665 | 0.074665 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22608 | 0.22608 | 0.22608 | 0.0 | 0.37 Other | | 0.04164 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606206 ave 606206 max 606206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606206 Ave neighs/atom = 151.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892984736437, Press = -0.413078790961233 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13717.951 -13717.951 -13890.925 -13890.925 334.62856 334.62856 47247.612 47247.612 -1243.4241 -1243.4241 74000 -13714.158 -13714.158 -13886.121 -13886.121 332.67392 332.67392 47257.957 47257.957 -975.63888 -975.63888 Loop time of 55.5746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.437 hours/ns, 17.994 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.278 | 55.278 | 55.278 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055235 | 0.055235 | 0.055235 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21781 | 0.21781 | 0.21781 | 0.0 | 0.39 Other | | 0.02302 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606468 ave 606468 max 606468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606468 Ave neighs/atom = 151.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905505753874, Press = -0.194301224415626 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13714.158 -13714.158 -13886.121 -13886.121 332.67392 332.67392 47257.957 47257.957 -975.63888 -975.63888 75000 -13713.931 -13713.931 -13887.449 -13887.449 335.68078 335.68078 47259.261 47259.261 -1130.3784 -1130.3784 Loop time of 55.748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.486 hours/ns, 17.938 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.385 | 55.385 | 55.385 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11472 | 0.11472 | 0.11472 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20619 | 0.20619 | 0.20619 | 0.0 | 0.37 Other | | 0.04189 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606888 ave 606888 max 606888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606888 Ave neighs/atom = 151.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913152012022, Press = 0.083296644942868 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13713.931 -13713.931 -13887.449 -13887.449 335.68078 335.68078 47259.261 47259.261 -1130.3784 -1130.3784 76000 -13721.743 -13721.743 -13888.554 -13888.554 322.70789 322.70789 47241.029 47241.029 -854.9726 -854.9726 Loop time of 52.9026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.633 ns/day, 14.695 hours/ns, 18.903 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.599 | 52.599 | 52.599 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075095 | 0.075095 | 0.075095 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20659 | 0.20659 | 0.20659 | 0.0 | 0.39 Other | | 0.02197 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606728 ave 606728 max 606728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606728 Ave neighs/atom = 151.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89570794665, Press = 0.788420675296297 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13721.743 -13721.743 -13888.554 -13888.554 322.70789 322.70789 47241.029 47241.029 -854.9726 -854.9726 77000 -13714.609 -13714.609 -13887.294 -13887.294 334.07065 334.07065 47231.91 47231.91 -372.79439 -372.79439 Loop time of 68.2868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.969 hours/ns, 14.644 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.856 | 67.856 | 67.856 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12438 | 0.12438 | 0.12438 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28466 | 0.28466 | 0.28466 | 0.0 | 0.42 Other | | 0.02163 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606634 ave 606634 max 606634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606634 Ave neighs/atom = 151.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882950993666, Press = 0.382702656432503 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13714.609 -13714.609 -13887.294 -13887.294 334.07065 334.07065 47231.91 47231.91 -372.79439 -372.79439 78000 -13719.823 -13719.823 -13888.8 -13888.8 326.89838 326.89838 47208.484 47208.484 44.002125 44.002125 Loop time of 69.5103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.308 hours/ns, 14.386 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.041 | 69.041 | 69.041 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075082 | 0.075082 | 0.075082 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37214 | 0.37214 | 0.37214 | 0.0 | 0.54 Other | | 0.02201 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607328 ave 607328 max 607328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607328 Ave neighs/atom = 151.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86661521603, Press = 0.318627606959112 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13719.823 -13719.823 -13888.8 -13888.8 326.89838 326.89838 47208.484 47208.484 44.002125 44.002125 79000 -13713.384 -13713.384 -13888.872 -13888.872 339.49443 339.49443 47208.181 47208.181 130.03111 130.03111 Loop time of 67.5787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.772 hours/ns, 14.798 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.126 | 67.126 | 67.126 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13576 | 0.13576 | 0.13576 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29534 | 0.29534 | 0.29534 | 0.0 | 0.44 Other | | 0.02159 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607890 ave 607890 max 607890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607890 Ave neighs/atom = 151.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848940292382, Press = 0.23891953015645 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13713.384 -13713.384 -13888.872 -13888.872 339.49443 339.49443 47208.181 47208.181 130.03111 130.03111 80000 -13717.096 -13717.096 -13888.624 -13888.624 331.83327 331.83327 47152.673 47152.673 1609.7724 1609.7724 Loop time of 68.4464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.013 hours/ns, 14.610 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.966 | 67.966 | 67.966 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11398 | 0.11398 | 0.11398 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30486 | 0.30486 | 0.30486 | 0.0 | 0.45 Other | | 0.06155 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607456 ave 607456 max 607456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607456 Ave neighs/atom = 151.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853657758696, Press = 0.0510325646920337 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13717.096 -13717.096 -13888.624 -13888.624 331.83327 331.83327 47152.673 47152.673 1609.7724 1609.7724 81000 -13715.675 -13715.675 -13889.63 -13889.63 336.52832 336.52832 47139.424 47139.424 1894.395 1894.395 Loop time of 71.1301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 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 | 70.812 | 70.812 | 70.812 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073554 | 0.073554 | 0.073554 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22299 | 0.22299 | 0.22299 | 0.0 | 0.31 Other | | 0.02145 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609196 ave 609196 max 609196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609196 Ave neighs/atom = 152.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858585358792, Press = 0.0464019032799836 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13715.675 -13715.675 -13889.63 -13889.63 336.52832 336.52832 47139.424 47139.424 1894.395 1894.395 82000 -13716.1 -13716.1 -13892.658 -13892.658 341.56404 341.56404 47067.718 47067.718 3596.5611 3596.5611 Loop time of 69.4078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.280 hours/ns, 14.408 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 | 68.966 | 68.966 | 68.966 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24536 | 0.24536 | 0.24536 | 0.0 | 0.35 Other | | 0.0816 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609588 ave 609588 max 609588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609588 Ave neighs/atom = 152.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849315362053, Press = -0.0786788399508844 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13716.1 -13716.1 -13892.658 -13892.658 341.56404 341.56404 47067.718 47067.718 3596.5611 3596.5611 83000 -13712.985 -13712.985 -13885.803 -13885.803 334.32825 334.32825 47164.398 47164.398 1770.8617 1770.8617 Loop time of 69.2085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.225 hours/ns, 14.449 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.728 | 68.728 | 68.728 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094682 | 0.094682 | 0.094682 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32457 | 0.32457 | 0.32457 | 0.0 | 0.47 Other | | 0.06171 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611136 ave 611136 max 611136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611136 Ave neighs/atom = 152.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83814059601, Press = -0.18356981454713 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13712.985 -13712.985 -13885.803 -13885.803 334.32825 334.32825 47164.398 47164.398 1770.8617 1770.8617 84000 -13718.038 -13718.038 -13889.105 -13889.105 330.94027 330.94027 47191.119 47191.119 565.17752 565.17752 Loop time of 63.2889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.580 hours/ns, 15.801 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.929 | 62.929 | 62.929 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0739 | 0.0739 | 0.0739 | 0.0 | 0.12 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.26447 | 0.26447 | 0.26447 | 0.0 | 0.42 Other | | 0.02175 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608748 ave 608748 max 608748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608748 Ave neighs/atom = 152.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857681088484, Press = -0.447330907392802 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13718.038 -13718.038 -13889.105 -13889.105 330.94027 330.94027 47191.119 47191.119 565.17752 565.17752 85000 -13715.588 -13715.588 -13889.448 -13889.448 336.34344 336.34344 47191.295 47191.295 444.975 444.975 Loop time of 62.8557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.460 hours/ns, 15.909 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.527 | 62.527 | 62.527 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093264 | 0.093264 | 0.093264 | 0.0 | 0.15 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.21378 | 0.21378 | 0.21378 | 0.0 | 0.34 Other | | 0.02156 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607824 ave 607824 max 607824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607824 Ave neighs/atom = 151.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860645858371, Press = -0.631404705003349 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13715.588 -13715.588 -13889.448 -13889.448 336.34344 336.34344 47191.295 47191.295 444.975 444.975 86000 -13719.727 -13719.727 -13890.648 -13890.648 330.65841 330.65841 47201.192 47201.192 9.5104371 9.5104371 Loop time of 62.1698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.390 ns/day, 17.269 hours/ns, 16.085 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.693 | 61.693 | 61.693 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32223 | 0.32223 | 0.32223 | 0.0 | 0.52 Other | | 0.04113 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608190 ave 608190 max 608190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608190 Ave neighs/atom = 152.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868498877862, Press = -1.07843670926243 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13719.727 -13719.727 -13890.648 -13890.648 330.65841 330.65841 47201.192 47201.192 9.5104371 9.5104371 87000 -13713.929 -13713.929 -13886.349 -13886.349 333.55769 333.55769 47262.801 47262.801 -1153.3251 -1153.3251 Loop time of 47.6432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.234 hours/ns, 20.989 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.347 | 47.347 | 47.347 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072725 | 0.072725 | 0.072725 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20191 | 0.20191 | 0.20191 | 0.0 | 0.42 Other | | 0.02116 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607818 ave 607818 max 607818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607818 Ave neighs/atom = 151.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853535413714, Press = -1.10961182283811 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13713.929 -13713.929 -13886.349 -13886.349 333.55769 333.55769 47262.801 47262.801 -1153.3251 -1153.3251 88000 -13712.974 -13712.974 -13884.406 -13884.406 331.64587 331.64587 47235.894 47235.894 -90.695729 -90.695729 Loop time of 50.1019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.917 hours/ns, 19.959 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.768 | 49.768 | 49.768 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052169 | 0.052169 | 0.052169 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24083 | 0.24083 | 0.24083 | 0.0 | 0.48 Other | | 0.04092 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606686 ave 606686 max 606686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606686 Ave neighs/atom = 151.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865667668326, Press = -0.547764266090693 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13712.974 -13712.974 -13884.406 -13884.406 331.64587 331.64587 47235.894 47235.894 -90.695729 -90.695729 89000 -13718.432 -13718.432 -13888.604 -13888.604 329.20895 329.20895 47177.654 47177.654 950.90061 950.90061 Loop time of 49.2605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.683 hours/ns, 20.300 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.865 | 48.865 | 48.865 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26178 | 0.26178 | 0.26178 | 0.0 | 0.53 Other | | 0.02107 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607492 ave 607492 max 607492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607492 Ave neighs/atom = 151.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871684345597, Press = -0.46819996464948 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13718.432 -13718.432 -13888.604 -13888.604 329.20895 329.20895 47177.654 47177.654 950.90061 950.90061 90000 -13718.897 -13718.897 -13889.967 -13889.967 330.94711 330.94711 47188.986 47188.986 464.43707 464.43707 Loop time of 48.5052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.474 hours/ns, 20.616 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.167 | 48.167 | 48.167 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055389 | 0.055389 | 0.055389 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2619 | 0.2619 | 0.2619 | 0.0 | 0.54 Other | | 0.0211 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608596 ave 608596 max 608596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608596 Ave neighs/atom = 152.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895571843724, Press = -0.791611294505818 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13718.897 -13718.897 -13889.967 -13889.967 330.94711 330.94711 47188.986 47188.986 464.43707 464.43707 91000 -13716.342 -13716.342 -13887.289 -13887.289 330.70752 330.70752 47202.381 47202.381 419.22126 419.22126 Loop time of 55.4012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.389 hours/ns, 18.050 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.105 | 55.105 | 55.105 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072371 | 0.072371 | 0.072371 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20216 | 0.20216 | 0.20216 | 0.0 | 0.36 Other | | 0.02133 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608262 ave 608262 max 608262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608262 Ave neighs/atom = 152.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891349147687, Press = -0.907044614731847 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13716.342 -13716.342 -13887.289 -13887.289 330.70752 330.70752 47202.381 47202.381 419.22126 419.22126 92000 -13722.157 -13722.157 -13894.17 -13894.17 332.77174 332.77174 47194.393 47194.393 -213.74094 -213.74094 Loop time of 50.1716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.937 hours/ns, 19.932 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.877 | 49.877 | 49.877 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05288 | 0.05288 | 0.05288 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22055 | 0.22055 | 0.22055 | 0.0 | 0.44 Other | | 0.02084 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607976 ave 607976 max 607976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607976 Ave neighs/atom = 151.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875539685277, Press = -0.875112994937579 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13722.157 -13722.157 -13894.17 -13894.17 332.77174 332.77174 47194.393 47194.393 -213.74094 -213.74094 93000 -13714.181 -13714.181 -13887.046 -13887.046 334.41888 334.41888 47222.747 47222.747 -36.103936 -36.103936 Loop time of 50.5043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.029 hours/ns, 19.800 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 | 50.17 | 50.17 | 50.17 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073675 | 0.073675 | 0.073675 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22491 | 0.22491 | 0.22491 | 0.0 | 0.45 Other | | 0.03607 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607554 ave 607554 max 607554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607554 Ave neighs/atom = 151.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881177810811, Press = -0.908073418013047 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13714.181 -13714.181 -13887.046 -13887.046 334.41888 334.41888 47222.747 47222.747 -36.103936 -36.103936 94000 -13714.889 -13714.889 -13889.295 -13889.295 337.40162 337.40162 47233.923 47233.923 -634.89943 -634.89943 Loop time of 50.2036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.945 hours/ns, 19.919 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.948 | 49.948 | 49.948 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052818 | 0.052818 | 0.052818 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18173 | 0.18173 | 0.18173 | 0.0 | 0.36 Other | | 0.02101 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607472 ave 607472 max 607472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607472 Ave neighs/atom = 151.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887111677203, Press = -0.384960725339025 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13714.889 -13714.889 -13889.295 -13889.295 337.40162 337.40162 47233.923 47233.923 -634.89943 -634.89943 95000 -13721.736 -13721.736 -13893.351 -13893.351 332.00017 332.00017 47204.473 47204.473 -340.7921 -340.7921 Loop time of 54.7445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.207 hours/ns, 18.267 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.309 | 54.309 | 54.309 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29172 | 0.29172 | 0.29172 | 0.0 | 0.53 Other | | 0.02122 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607306 ave 607306 max 607306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607306 Ave neighs/atom = 151.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886147669965, Press = -0.163220972587041 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13721.736 -13721.736 -13893.351 -13893.351 332.00017 332.00017 47204.473 47204.473 -340.7921 -340.7921 96000 -13713.296 -13713.296 -13887.116 -13887.116 336.26636 336.26636 47244.53 47244.53 -646.58594 -646.58594 Loop time of 53.8733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.604 ns/day, 14.965 hours/ns, 18.562 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.596 | 53.596 | 53.596 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052836 | 0.052836 | 0.052836 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20247 | 0.20247 | 0.20247 | 0.0 | 0.38 Other | | 0.02181 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607360 ave 607360 max 607360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607360 Ave neighs/atom = 151.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884245759156, Press = -0.0683925105006477 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13713.296 -13713.296 -13887.116 -13887.116 336.26636 336.26636 47244.53 47244.53 -646.58594 -646.58594 97000 -13715.418 -13715.418 -13890.443 -13890.443 338.59794 338.59794 47256.408 47256.408 -1376.6128 -1376.6128 Loop time of 58.3984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.222 hours/ns, 17.124 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.063 | 58.063 | 58.063 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072546 | 0.072546 | 0.072546 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24111 | 0.24111 | 0.24111 | 0.0 | 0.41 Other | | 0.02127 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606586 ave 606586 max 606586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606586 Ave neighs/atom = 151.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875893090306, Press = -0.0355791597765744 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13715.418 -13715.418 -13890.443 -13890.443 338.59794 338.59794 47256.408 47256.408 -1376.6128 -1376.6128 98000 -13714.631 -13714.631 -13886.237 -13886.237 331.98382 331.98382 47289.557 47289.557 -1761.1232 -1761.1232 Loop time of 70.8503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.681 hours/ns, 14.114 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 | 70.374 | 70.374 | 70.374 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052933 | 0.052933 | 0.052933 | 0.0 | 0.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38159 | 0.38159 | 0.38159 | 0.0 | 0.54 Other | | 0.04123 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606340 ave 606340 max 606340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606340 Ave neighs/atom = 151.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862601048721, Press = 0.0276296096008741 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13714.631 -13714.631 -13886.237 -13886.237 331.98382 331.98382 47289.557 47289.557 -1761.1232 -1761.1232 99000 -13718.359 -13718.359 -13890.999 -13890.999 333.98425 333.98425 47270.871 47270.871 -1911.076 -1911.076 Loop time of 73.8705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.520 hours/ns, 13.537 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 | 73.254 | 73.254 | 73.254 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15321 | 0.15321 | 0.15321 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40174 | 0.40174 | 0.40174 | 0.0 | 0.54 Other | | 0.06151 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605808 ave 605808 max 605808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605808 Ave neighs/atom = 151.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857745231976, Press = 0.0422518456249701 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13718.359 -13718.359 -13890.999 -13890.999 333.98425 333.98425 47270.871 47270.871 -1911.076 -1911.076 100000 -13718.11 -13718.11 -13891.299 -13891.299 335.04485 335.04485 47235.81 47235.81 -990.75472 -990.75472 Loop time of 79.5945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.110 hours/ns, 12.564 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.147 | 79.147 | 79.147 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073117 | 0.073117 | 0.073117 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33289 | 0.33289 | 0.33289 | 0.0 | 0.42 Other | | 0.0413 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605952 ave 605952 max 605952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605952 Ave neighs/atom = 151.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881168591264, Press = -0.109811714391924 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13718.11 -13718.11 -13891.299 -13891.299 335.04485 335.04485 47235.81 47235.81 -990.75472 -990.75472 101000 -13719.684 -13719.684 -13894.4 -13894.4 338.00001 338.00001 47216.346 47216.346 -818.41209 -818.41209 Loop time of 80.3092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.308 hours/ns, 12.452 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.735 | 79.735 | 79.735 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15278 | 0.15278 | 0.15278 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34053 | 0.34053 | 0.34053 | 0.0 | 0.42 Other | | 0.0811 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606990 ave 606990 max 606990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606990 Ave neighs/atom = 151.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893523128962, Press = -0.33225758108049 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13719.684 -13719.684 -13894.4 -13894.4 338.00001 338.00001 47216.346 47216.346 -818.41209 -818.41209 102000 -13721.325 -13721.325 -13892.55 -13892.55 331.24674 331.24674 47210.909 47210.909 -519.12572 -519.12572 Loop time of 81.708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.697 hours/ns, 12.239 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.089 | 81.089 | 81.089 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13569 | 0.13569 | 0.13569 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42253 | 0.42253 | 0.42253 | 0.0 | 0.52 Other | | 0.06124 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606956 ave 606956 max 606956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606956 Ave neighs/atom = 151.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89550549832, Press = -0.262569767350528 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13721.325 -13721.325 -13892.55 -13892.55 331.24674 331.24674 47210.909 47210.909 -519.12572 -519.12572 103000 -13718.592 -13718.592 -13890.555 -13890.555 332.67341 332.67341 47201.354 47201.354 75.71341 75.71341 Loop time of 80.4953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.360 hours/ns, 12.423 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.872 | 79.872 | 79.872 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44885 | 0.44885 | 0.44885 | 0.0 | 0.56 Other | | 0.06141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607558 ave 607558 max 607558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607558 Ave neighs/atom = 151.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872303611203, Press = -0.184005333813377 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13718.592 -13718.592 -13890.555 -13890.555 332.67341 332.67341 47201.354 47201.354 75.71341 75.71341 104000 -13717.02 -13717.02 -13886.386 -13886.386 327.65141 327.65141 47153.488 47153.488 1811.9453 1811.9453 Loop time of 81.4563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.627 hours/ns, 12.277 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.899 | 80.899 | 80.899 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13288 | 0.13288 | 0.13288 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34293 | 0.34293 | 0.34293 | 0.0 | 0.42 Other | | 0.08175 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607746 ave 607746 max 607746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607746 Ave neighs/atom = 151.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879078221493, Press = -0.230208437243689 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13717.02 -13717.02 -13886.386 -13886.386 327.65141 327.65141 47153.488 47153.488 1811.9453 1811.9453 105000 -13717.573 -13717.573 -13891.645 -13891.645 336.75534 336.75534 47078.646 47078.646 3353.487 3353.487 Loop time of 82.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.938 hours/ns, 12.110 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.12 | 82.12 | 82.12 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2829 | 0.2829 | 0.2829 | 0.0 | 0.34 Other | | 0.02131 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609086 ave 609086 max 609086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609086 Ave neighs/atom = 152.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884578856466, Press = -0.0332083266262824 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13717.573 -13717.573 -13891.645 -13891.645 336.75534 336.75534 47078.646 47078.646 3353.487 3353.487 106000 -13712.619 -13712.619 -13886.089 -13886.089 335.5899 335.5899 47155.212 47155.212 1895.8861 1895.8861 Loop time of 84.4935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.470 hours/ns, 11.835 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.938 | 83.938 | 83.938 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092595 | 0.092595 | 0.092595 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42154 | 0.42154 | 0.42154 | 0.0 | 0.50 Other | | 0.04116 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610856 ave 610856 max 610856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610856 Ave neighs/atom = 152.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913352346487, Press = -0.30145509604421 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13712.619 -13712.619 -13886.089 -13886.089 335.5899 335.5899 47155.212 47155.212 1895.8861 1895.8861 107000 -13714.785 -13714.785 -13888.754 -13888.754 336.55491 336.55491 47201.362 47201.362 269.9986 269.9986 Loop time of 81.2652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.574 hours/ns, 12.305 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.79 | 80.79 | 80.79 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13308 | 0.13308 | 0.13308 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32103 | 0.32103 | 0.32103 | 0.0 | 0.40 Other | | 0.02121 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608888 ave 608888 max 608888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608888 Ave neighs/atom = 152.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907097687255, Press = -0.187854684312268 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13714.785 -13714.785 -13888.754 -13888.754 336.55491 336.55491 47201.362 47201.362 269.9986 269.9986 108000 -13725.224 -13725.224 -13894.421 -13894.421 327.32263 327.32263 47156.295 47156.295 740.33746 740.33746 Loop time of 81.489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.060 ns/day, 22.636 hours/ns, 12.272 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.071 | 81.071 | 81.071 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093448 | 0.093448 | 0.093448 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30312 | 0.30312 | 0.30312 | 0.0 | 0.37 Other | | 0.02129 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608212 ave 608212 max 608212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608212 Ave neighs/atom = 152.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901132526202, Press = -0.369899878209977 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13725.224 -13725.224 -13894.421 -13894.421 327.32263 327.32263 47156.295 47156.295 740.33746 740.33746 109000 -13715.144 -13715.144 -13889.515 -13889.515 337.33328 337.33328 47175.194 47175.194 963.56886 963.56886 Loop time of 81.1668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.546 hours/ns, 12.320 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.682 | 80.682 | 80.682 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17295 | 0.17295 | 0.17295 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27085 | 0.27085 | 0.27085 | 0.0 | 0.33 Other | | 0.04114 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608710 ave 608710 max 608710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608710 Ave neighs/atom = 152.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885403203061, Press = -0.577032796394183 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13715.144 -13715.144 -13889.515 -13889.515 337.33328 337.33328 47175.194 47175.194 963.56886 963.56886 110000 -13722.091 -13722.091 -13889.842 -13889.842 324.52523 324.52523 47155.169 47155.169 1305.6867 1305.6867 Loop time of 84.1005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.361 hours/ns, 11.891 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.564 | 83.564 | 83.564 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13254 | 0.13254 | 0.13254 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32262 | 0.32262 | 0.32262 | 0.0 | 0.38 Other | | 0.08134 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608218 ave 608218 max 608218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608218 Ave neighs/atom = 152.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879960143724, Press = -1.22951576658283 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13722.091 -13722.091 -13889.842 -13889.842 324.52523 324.52523 47155.169 47155.169 1305.6867 1305.6867 111000 -13715.365 -13715.365 -13889.044 -13889.044 335.99281 335.99281 47214.136 47214.136 -85.834699 -85.834699 Loop time of 77.6095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.558 hours/ns, 12.885 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.215 | 77.215 | 77.215 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092295 | 0.092295 | 0.092295 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28084 | 0.28084 | 0.28084 | 0.0 | 0.36 Other | | 0.02134 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608966 ave 608966 max 608966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608966 Ave neighs/atom = 152.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868301286762, Press = -0.848448264845549 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13715.365 -13715.365 -13889.044 -13889.044 335.99281 335.99281 47214.136 47214.136 -85.834699 -85.834699 112000 -13723.401 -13723.401 -13893.842 -13893.842 329.73051 329.73051 47167.178 47167.178 511.7876 511.7876 Loop time of 79.7046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.140 hours/ns, 12.546 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.231 | 79.231 | 79.231 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093909 | 0.093909 | 0.093909 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34179 | 0.34179 | 0.34179 | 0.0 | 0.43 Other | | 0.0374 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607786 ave 607786 max 607786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607786 Ave neighs/atom = 151.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859156879528, Press = -0.561989247894469 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13723.401 -13723.401 -13893.842 -13893.842 329.73051 329.73051 47167.178 47167.178 511.7876 511.7876 113000 -13715.307 -13715.307 -13886.098 -13886.098 330.40695 330.40695 47201.084 47201.084 636.49254 636.49254 Loop time of 82.8092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.003 hours/ns, 12.076 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.361 | 82.361 | 82.361 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28447 | 0.28447 | 0.28447 | 0.0 | 0.34 Other | | 0.02105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608136 ave 608136 max 608136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608136 Ave neighs/atom = 152.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8491105995, Press = -0.517939564479247 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13715.307 -13715.307 -13886.098 -13886.098 330.40695 330.40695 47201.084 47201.084 636.49254 636.49254 114000 -13721.747 -13721.747 -13893.855 -13893.855 332.9529 332.9529 47198.688 47198.688 -299.20364 -299.20364 Loop time of 79.8656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.185 hours/ns, 12.521 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.461 | 79.461 | 79.461 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.14 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.25038 | 0.25038 | 0.25038 | 0.0 | 0.31 Other | | 0.04115 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608400 ave 608400 max 608400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608400 Ave neighs/atom = 152.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836091205806, Press = -0.565055395850903 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13721.747 -13721.747 -13893.855 -13893.855 332.9529 332.9529 47198.688 47198.688 -299.20364 -299.20364 115000 -13713.402 -13713.402 -13885.972 -13885.972 333.847 333.847 47205.206 47205.206 546.43927 546.43927 Loop time of 81.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.618 hours/ns, 12.281 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.879 | 80.879 | 80.879 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11359 | 0.11359 | 0.11359 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39176 | 0.39176 | 0.39176 | 0.0 | 0.48 Other | | 0.04136 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608046 ave 608046 max 608046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608046 Ave neighs/atom = 152.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830491589334, Press = -0.41353893084709 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13713.402 -13713.402 -13885.972 -13885.972 333.847 333.847 47205.206 47205.206 546.43927 546.43927 116000 -13722.406 -13722.406 -13893.599 -13893.599 331.18599 331.18599 47195.88 47195.88 -202.01541 -202.01541 Loop time of 82.073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.798 hours/ns, 12.184 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.448 | 81.448 | 81.448 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14203 | 0.14203 | 0.14203 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42116 | 0.42116 | 0.42116 | 0.0 | 0.51 Other | | 0.06145 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608030 ave 608030 max 608030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608030 Ave neighs/atom = 152.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820133251186, Press = -0.319494488675442 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13722.406 -13722.406 -13893.599 -13893.599 331.18599 331.18599 47195.88 47195.88 -202.01541 -202.01541 117000 -13714.797 -13714.797 -13887.199 -13887.199 333.52426 333.52426 47226.826 47226.826 -190.92235 -190.92235 Loop time of 80.1152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.254 hours/ns, 12.482 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.639 | 79.639 | 79.639 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30207 | 0.30207 | 0.30207 | 0.0 | 0.38 Other | | 0.04141 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607998 ave 607998 max 607998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607998 Ave neighs/atom = 152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81910544295, Press = -0.294442323504202 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13714.797 -13714.797 -13887.199 -13887.199 333.52426 333.52426 47226.826 47226.826 -190.92235 -190.92235 118000 -13711.354 -13711.354 -13886.298 -13886.298 338.43984 338.43984 47260.499 47260.499 -918.05436 -918.05436 Loop time of 80.3848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.329 hours/ns, 12.440 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.956 | 79.956 | 79.956 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13253 | 0.13253 | 0.13253 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27568 | 0.27568 | 0.27568 | 0.0 | 0.34 Other | | 0.02088 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607428 ave 607428 max 607428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607428 Ave neighs/atom = 151.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8261485417, Press = -0.251553857520275 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13711.354 -13711.354 -13886.298 -13886.298 338.43984 338.43984 47260.499 47260.499 -918.05436 -918.05436 119000 -13718.699 -13718.699 -13888.522 -13888.522 328.53412 328.53412 47248.288 47248.288 -1012.591 -1012.591 Loop time of 81.9834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.773 hours/ns, 12.198 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.388 | 81.388 | 81.388 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13396 | 0.13396 | 0.13396 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31936 | 0.31936 | 0.31936 | 0.0 | 0.39 Other | | 0.1416 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606120 ave 606120 max 606120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606120 Ave neighs/atom = 151.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845138041028, Press = -0.181192941973256 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13718.699 -13718.699 -13888.522 -13888.522 328.53412 328.53412 47248.288 47248.288 -1012.591 -1012.591 120000 -13712.612 -13712.612 -13884.891 -13884.891 333.28618 333.28618 47261.704 47261.704 -911.56181 -911.56181 Loop time of 79.4706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.075 hours/ns, 12.583 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.936 | 78.936 | 78.936 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11249 | 0.11249 | 0.11249 | 0.0 | 0.14 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.38103 | 0.38103 | 0.38103 | 0.0 | 0.48 Other | | 0.04109 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606692 ave 606692 max 606692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606692 Ave neighs/atom = 151.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858160719026, Press = -0.123743592226808 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13712.612 -13712.612 -13884.891 -13884.891 333.28618 333.28618 47261.704 47261.704 -911.56181 -911.56181 121000 -13718.594 -13718.594 -13888.65 -13888.65 328.98525 328.98525 47258.752 47258.752 -1324.1581 -1324.1581 Loop time of 81.1238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.534 hours/ns, 12.327 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.577 | 80.577 | 80.577 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092879 | 0.092879 | 0.092879 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41219 | 0.41219 | 0.41219 | 0.0 | 0.51 Other | | 0.04133 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606654 ave 606654 max 606654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606654 Ave neighs/atom = 151.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862271209529, Press = -0.0972582081826274 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13718.594 -13718.594 -13888.65 -13888.65 328.98525 328.98525 47258.752 47258.752 -1324.1581 -1324.1581 122000 -13718.47 -13718.47 -13888.051 -13888.051 328.06731 328.06731 47281.218 47281.218 -1857.3337 -1857.3337 Loop time of 81.9199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.756 hours/ns, 12.207 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.357 | 81.357 | 81.357 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20911 | 0.20911 | 0.20911 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31186 | 0.31186 | 0.31186 | 0.0 | 0.38 Other | | 0.04191 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606264 ave 606264 max 606264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606264 Ave neighs/atom = 151.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862175467645, Press = 0.123262489637068 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13718.47 -13718.47 -13888.051 -13888.051 328.06731 328.06731 47281.218 47281.218 -1857.3337 -1857.3337 123000 -13729.107 -13729.107 -13893.315 -13893.315 317.67271 317.67271 47211.501 47211.501 -708.39615 -708.39615 Loop time of 75.8268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.063 hours/ns, 13.188 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.37 | 75.37 | 75.37 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093353 | 0.093353 | 0.093353 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3421 | 0.3421 | 0.3421 | 0.0 | 0.45 Other | | 0.02097 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605846 ave 605846 max 605846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605846 Ave neighs/atom = 151.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839303567932, Press = 0.262525984171954 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13729.107 -13729.107 -13893.315 -13893.315 317.67271 317.67271 47211.501 47211.501 -708.39615 -708.39615 124000 -13716.442 -13716.442 -13889.341 -13889.341 334.48369 334.48369 47219.586 47219.586 -269.8382 -269.8382 Loop time of 78.8633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.906 hours/ns, 12.680 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.306 | 78.306 | 78.306 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13318 | 0.13318 | 0.13318 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38271 | 0.38271 | 0.38271 | 0.0 | 0.49 Other | | 0.04123 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607408 ave 607408 max 607408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607408 Ave neighs/atom = 151.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829427963687, Press = -0.0952367187212749 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13716.442 -13716.442 -13889.341 -13889.341 334.48369 334.48369 47219.586 47219.586 -269.8382 -269.8382 125000 -13717.726 -13717.726 -13890.662 -13890.662 334.55522 334.55522 47205.237 47205.237 -44.778342 -44.778342 Loop time of 82.2246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.840 hours/ns, 12.162 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.716 | 81.716 | 81.716 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072923 | 0.072923 | 0.072923 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41443 | 0.41443 | 0.41443 | 0.0 | 0.50 Other | | 0.02105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607104 ave 607104 max 607104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607104 Ave neighs/atom = 151.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828673353988, Press = -0.0924323387632023 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13717.726 -13717.726 -13890.662 -13890.662 334.55522 334.55522 47205.237 47205.237 -44.778342 -44.778342 126000 -13714.327 -13714.327 -13887.172 -13887.172 334.38018 334.38018 47206.847 47206.847 350.88685 350.88685 Loop time of 79.6711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.131 hours/ns, 12.552 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.098 | 79.098 | 79.098 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37887 | 0.37887 | 0.37887 | 0.0 | 0.48 Other | | 0.08147 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608154 ave 608154 max 608154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608154 Ave neighs/atom = 152.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840712843945, Press = 0.0233574692687807 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13714.327 -13714.327 -13887.172 -13887.172 334.38018 334.38018 47206.847 47206.847 350.88685 350.88685 127000 -13722.392 -13722.392 -13892.689 -13892.689 329.45018 329.45018 47183.431 47183.431 273.87636 273.87636 Loop time of 86.4892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.025 hours/ns, 11.562 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 | 85.935 | 85.935 | 85.935 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092265 | 0.092265 | 0.092265 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4008 | 0.4008 | 0.4008 | 0.0 | 0.46 Other | | 0.06119 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607604 ave 607604 max 607604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607604 Ave neighs/atom = 151.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834654584817, Press = 0.232047348402144 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13722.392 -13722.392 -13892.689 -13892.689 329.45018 329.45018 47183.431 47183.431 273.87636 273.87636 128000 -13713.153 -13713.153 -13885.125 -13885.125 332.6915 332.6915 47158.301 47158.301 1923.9945 1923.9945 Loop time of 92.3049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.936 ns/day, 25.640 hours/ns, 10.834 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.67 | 91.67 | 91.67 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13245 | 0.13245 | 0.13245 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48177 | 0.48177 | 0.48177 | 0.0 | 0.52 Other | | 0.02094 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608066 ave 608066 max 608066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608066 Ave neighs/atom = 152.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827235185613, Press = 0.424654547519903 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13713.153 -13713.153 -13885.125 -13885.125 332.6915 332.6915 47158.301 47158.301 1923.9945 1923.9945 129000 -13720.276 -13720.276 -13891.31 -13891.31 330.87853 330.87853 47164.22 47164.22 900.49563 900.49563 Loop time of 93.0813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.856 hours/ns, 10.743 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.447 | 92.447 | 92.447 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092451 | 0.092451 | 0.092451 | 0.0 | 0.10 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.46075 | 0.46075 | 0.46075 | 0.0 | 0.49 Other | | 0.08103 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609166 ave 609166 max 609166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609166 Ave neighs/atom = 152.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824936114353, Press = 0.00266133165306018 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13720.276 -13720.276 -13891.31 -13891.31 330.87853 330.87853 47164.22 47164.22 900.49563 900.49563 130000 -13712.955 -13712.955 -13887.234 -13887.234 337.15539 337.15539 47175.53 47175.53 1187.5551 1187.5551 Loop time of 92.9606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.822 hours/ns, 10.757 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.403 | 92.403 | 92.403 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11288 | 0.11288 | 0.11288 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38375 | 0.38375 | 0.38375 | 0.0 | 0.41 Other | | 0.06118 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608602 ave 608602 max 608602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608602 Ave neighs/atom = 152.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827932813766, Press = -0.0487008163322263 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13712.955 -13712.955 -13887.234 -13887.234 337.15539 337.15539 47175.53 47175.53 1187.5551 1187.5551 131000 -13718.136 -13718.136 -13890.826 -13890.826 334.08035 334.08035 47173.772 47173.772 798.25277 798.25277 Loop time of 92.4713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.686 hours/ns, 10.814 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.916 | 91.916 | 91.916 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13278 | 0.13278 | 0.13278 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3813 | 0.3813 | 0.3813 | 0.0 | 0.41 Other | | 0.04098 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608750 ave 608750 max 608750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608750 Ave neighs/atom = 152.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824545929411, Press = -0.110275736277454 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13718.136 -13718.136 -13890.826 -13890.826 334.08035 334.08035 47173.772 47173.772 798.25277 798.25277 132000 -13714.322 -13714.322 -13884.333 -13884.333 328.89877 328.89877 47135.249 47135.249 2583.5203 2583.5203 Loop time of 93.4498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.958 hours/ns, 10.701 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.915 | 92.915 | 92.915 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21333 | 0.21333 | 0.21333 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28069 | 0.28069 | 0.28069 | 0.0 | 0.30 Other | | 0.04099 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608452 ave 608452 max 608452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608452 Ave neighs/atom = 152.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821186038178, Press = -0.299383358193907 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13714.322 -13714.322 -13884.333 -13884.333 328.89877 328.89877 47135.249 47135.249 2583.5203 2583.5203 133000 -13719.868 -13719.868 -13893.968 -13893.968 336.80729 336.80729 47085.843 47085.843 2854.5482 2854.5482 Loop time of 92.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.769 hours/ns, 10.779 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.273 | 92.273 | 92.273 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07283 | 0.07283 | 0.07283 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40283 | 0.40283 | 0.40283 | 0.0 | 0.43 Other | | 0.02097 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609816 ave 609816 max 609816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609816 Ave neighs/atom = 152.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82628752884, Press = -0.471093735830309 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13719.868 -13719.868 -13893.968 -13893.968 336.80729 336.80729 47085.843 47085.843 2854.5482 2854.5482 134000 -13712.552 -13712.552 -13888.588 -13888.588 340.55417 340.55417 47177.165 47177.165 987.21997 987.21997 Loop time of 91.8112 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.503 hours/ns, 10.892 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.219 | 91.219 | 91.219 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1729 | 0.1729 | 0.1729 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33756 | 0.33756 | 0.33756 | 0.0 | 0.37 Other | | 0.08173 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610188 ave 610188 max 610188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610188 Ave neighs/atom = 152.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844008270004, Press = -0.347136910861713 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13712.552 -13712.552 -13888.588 -13888.588 340.55417 340.55417 47177.165 47177.165 987.21997 987.21997 135000 -13715.746 -13715.746 -13888.365 -13888.365 333.94431 333.94431 47176.042 47176.042 1082.3606 1082.3606 Loop time of 95.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.452 hours/ns, 10.501 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.53 | 94.53 | 94.53 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50391 | 0.50391 | 0.50391 | 0.0 | 0.53 Other | | 0.06115 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608352 ave 608352 max 608352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608352 Ave neighs/atom = 152.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84563869712, Press = -0.278426195732338 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13715.746 -13715.746 -13888.365 -13888.365 333.94431 333.94431 47176.042 47176.042 1082.3606 1082.3606 136000 -13710.05 -13710.05 -13887 -13887 342.32158 342.32158 47193.207 47193.207 839.41891 839.41891 Loop time of 93.3763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.938 hours/ns, 10.709 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.869 | 92.869 | 92.869 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14521 | 0.14521 | 0.14521 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30102 | 0.30102 | 0.30102 | 0.0 | 0.32 Other | | 0.06101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608450 ave 608450 max 608450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608450 Ave neighs/atom = 152.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854028077489, Press = -0.364721695965236 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13710.05 -13710.05 -13887 -13887 342.32158 342.32158 47193.207 47193.207 839.41891 839.41891 137000 -13717.017 -13717.017 -13889.794 -13889.794 334.24905 334.24905 47181.84 47181.84 732.35686 732.35686 Loop time of 91.6906 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.470 hours/ns, 10.906 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.079 | 91.079 | 91.079 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12823 | 0.12823 | 0.12823 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42245 | 0.42245 | 0.42245 | 0.0 | 0.46 Other | | 0.06091 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607994 ave 607994 max 607994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607994 Ave neighs/atom = 151.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871525648374, Press = -0.508840542813457 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13717.017 -13717.017 -13889.794 -13889.794 334.24905 334.24905 47181.84 47181.84 732.35686 732.35686 138000 -13714.494 -13714.494 -13888.541 -13888.541 336.70666 336.70666 47226.458 47226.458 -283.45417 -283.45417 Loop time of 87.8059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.391 hours/ns, 11.389 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.322 | 87.322 | 87.322 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13265 | 0.13265 | 0.13265 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32995 | 0.32995 | 0.32995 | 0.0 | 0.38 Other | | 0.02079 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607712 ave 607712 max 607712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607712 Ave neighs/atom = 151.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87124995399, Press = -0.37316166514128 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13714.494 -13714.494 -13888.541 -13888.541 336.70666 336.70666 47226.458 47226.458 -283.45417 -283.45417 139000 -13722.634 -13722.634 -13889.995 -13889.995 323.77114 323.77114 47203.893 47203.893 -85.018936 -85.018936 Loop time of 87.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.208 hours/ns, 11.475 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.731 | 86.731 | 86.731 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072652 | 0.072652 | 0.072652 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30126 | 0.30126 | 0.30126 | 0.0 | 0.35 Other | | 0.04388 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606942 ave 606942 max 606942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606942 Ave neighs/atom = 151.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860670327022, Press = -0.0890713523008698 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13722.634 -13722.634 -13889.995 -13889.995 323.77114 323.77114 47203.893 47203.893 -85.018936 -85.018936 140000 -13713.233 -13713.233 -13888.236 -13888.236 338.55342 338.55342 47254.976 47254.976 -1101.7001 -1101.7001 Loop time of 84.9855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.607 hours/ns, 11.767 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.381 | 84.381 | 84.381 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41029 | 0.41029 | 0.41029 | 0.0 | 0.48 Other | | 0.08142 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608018 ave 608018 max 608018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608018 Ave neighs/atom = 152.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855366041155, Press = -0.157242366843387 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13713.233 -13713.233 -13888.236 -13888.236 338.55342 338.55342 47254.976 47254.976 -1101.7001 -1101.7001 141000 -13708.787 -13708.787 -13884.418 -13884.418 339.76906 339.76906 47347.909 47347.909 -3116.9297 -3116.9297 Loop time of 90.7345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.204 hours/ns, 11.021 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.13 | 90.13 | 90.13 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15275 | 0.15275 | 0.15275 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33057 | 0.33057 | 0.33057 | 0.0 | 0.36 Other | | 0.1212 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607094 ave 607094 max 607094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607094 Ave neighs/atom = 151.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866971528824, Press = -0.113038789627876 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13708.787 -13708.787 -13884.418 -13884.418 339.76906 339.76906 47347.909 47347.909 -3116.9297 -3116.9297 142000 -13718.694 -13718.694 -13890.991 -13890.991 333.3207 333.3207 47316.697 47316.697 -3168.4407 -3168.4407 Loop time of 89.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.745 hours/ns, 11.226 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.627 | 88.627 | 88.627 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26196 | 0.26196 | 0.26196 | 0.0 | 0.29 Other | | 0.04094 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604888 ave 604888 max 604888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604888 Ave neighs/atom = 151.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876129202459, Press = 0.111489181906312 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13718.694 -13718.694 -13890.991 -13890.991 333.3207 333.3207 47316.697 47316.697 -3168.4407 -3168.4407 143000 -13718.17 -13718.17 -13891.991 -13891.991 336.26927 336.26927 47266.95 47266.95 -1872.8552 -1872.8552 Loop time of 88.2154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.504 hours/ns, 11.336 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 | 87.538 | 87.538 | 87.538 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17307 | 0.17307 | 0.17307 | 0.0 | 0.20 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.48326 | 0.48326 | 0.48326 | 0.0 | 0.55 Other | | 0.0211 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605088 ave 605088 max 605088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605088 Ave neighs/atom = 151.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885662401951, Press = 0.0508735137726182 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13718.17 -13718.17 -13891.991 -13891.991 336.26927 336.26927 47266.95 47266.95 -1872.8552 -1872.8552 144000 -13713.452 -13713.452 -13884.511 -13884.511 330.92478 330.92478 47244.34 47244.34 -353.58465 -353.58465 Loop time of 88.5503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.597 hours/ns, 11.293 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.016 | 88.016 | 88.016 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11231 | 0.11231 | 0.11231 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31058 | 0.31058 | 0.31058 | 0.0 | 0.35 Other | | 0.1112 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606270 ave 606270 max 606270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606270 Ave neighs/atom = 151.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883597538266, Press = -0.028262755327139 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13713.452 -13713.452 -13884.511 -13884.511 330.92478 330.92478 47244.34 47244.34 -353.58465 -353.58465 145000 -13716.868 -13716.868 -13888.49 -13888.49 332.01461 332.01461 47206.49 47206.49 128.27989 128.27989 Loop time of 88.9987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.722 hours/ns, 11.236 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.46 | 88.46 | 88.46 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14261 | 0.14261 | 0.14261 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35421 | 0.35421 | 0.35421 | 0.0 | 0.40 Other | | 0.04145 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606880 ave 606880 max 606880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606880 Ave neighs/atom = 151.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886110044563, Press = 0.142783713749626 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13716.868 -13716.868 -13888.49 -13888.49 332.01461 332.01461 47206.49 47206.49 128.27989 128.27989 146000 -13720.079 -13720.079 -13890.32 -13890.32 329.34311 329.34311 47193.343 47193.343 269.22048 269.22048 Loop time of 90.0028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 25.001 hours/ns, 11.111 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.37 | 89.37 | 89.37 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1121 | 0.1121 | 0.1121 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5001 | 0.5001 | 0.5001 | 0.0 | 0.56 Other | | 0.02084 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607866 ave 607866 max 607866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607866 Ave neighs/atom = 151.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882477539535, Press = 0.456512810965662 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13720.079 -13720.079 -13890.32 -13890.32 329.34311 329.34311 47193.343 47193.343 269.22048 269.22048 147000 -13715.791 -13715.791 -13890.197 -13890.197 337.40037 337.40037 47177.554 47177.554 769.88506 769.88506 Loop time of 90.071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.020 hours/ns, 11.102 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.521 | 89.521 | 89.521 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16822 | 0.16822 | 0.16822 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34033 | 0.34033 | 0.34033 | 0.0 | 0.38 Other | | 0.04117 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608076 ave 608076 max 608076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608076 Ave neighs/atom = 152.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86958190385, Press = 0.585208364951115 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13715.791 -13715.791 -13890.197 -13890.197 337.40037 337.40037 47177.554 47177.554 769.88506 769.88506 148000 -13718.98 -13718.98 -13890.333 -13890.333 331.49395 331.49395 47169.261 47169.261 945.97465 945.97465 Loop time of 87.5097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.308 hours/ns, 11.427 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.023 | 87.023 | 87.023 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094095 | 0.094095 | 0.094095 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30105 | 0.30105 | 0.30105 | 0.0 | 0.34 Other | | 0.09174 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608230 ave 608230 max 608230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608230 Ave neighs/atom = 152.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869825949987, Press = 0.177800275306538 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13718.98 -13718.98 -13890.333 -13890.333 331.49395 331.49395 47169.261 47169.261 945.97465 945.97465 149000 -13716.405 -13716.405 -13891.012 -13891.012 337.78849 337.78849 47198.927 47198.927 65.438083 65.438083 Loop time of 88.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.712 hours/ns, 11.241 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.468 | 88.468 | 88.468 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072795 | 0.072795 | 0.072795 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3212 | 0.3212 | 0.3212 | 0.0 | 0.36 Other | | 0.1012 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608832 ave 608832 max 608832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608832 Ave neighs/atom = 152.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862964038886, Press = 0.0062956319042752 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13716.405 -13716.405 -13891.012 -13891.012 337.78849 337.78849 47198.927 47198.927 65.438083 65.438083 150000 -13719.38 -13719.38 -13890.89 -13890.89 331.79734 331.79734 47182.013 47182.013 536.8785 536.8785 Loop time of 88.7654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.657 hours/ns, 11.266 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.151 | 88.151 | 88.151 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092959 | 0.092959 | 0.092959 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46051 | 0.46051 | 0.46051 | 0.0 | 0.52 Other | | 0.0613 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608372 ave 608372 max 608372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608372 Ave neighs/atom = 152.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867000239646, Press = -0.0492462547097271 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13719.38 -13719.38 -13890.89 -13890.89 331.79734 331.79734 47182.013 47182.013 536.8785 536.8785 151000 -13718.103 -13718.103 -13889.6 -13889.6 331.77249 331.77249 47177.572 47177.572 826.87307 826.87307 Loop time of 89.8803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.967 hours/ns, 11.126 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.353 | 89.353 | 89.353 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18324 | 0.18324 | 0.18324 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32249 | 0.32249 | 0.32249 | 0.0 | 0.36 Other | | 0.02119 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608366 ave 608366 max 608366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608366 Ave neighs/atom = 152.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859684618722, Press = 0.104108422973486 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13718.103 -13718.103 -13889.6 -13889.6 331.77249 331.77249 47177.572 47177.572 826.87307 826.87307 152000 -13711.122 -13711.122 -13883.737 -13883.737 333.936 333.936 47184.379 47184.379 1354.6011 1354.6011 Loop time of 89.0988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.750 hours/ns, 11.223 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.519 | 88.519 | 88.519 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13493 | 0.13493 | 0.13493 | 0.0 | 0.15 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36414 | 0.36414 | 0.36414 | 0.0 | 0.41 Other | | 0.08104 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608196 ave 608196 max 608196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608196 Ave neighs/atom = 152.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870279074113, Press = -0.0434395388709037 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13711.122 -13711.122 -13883.737 -13883.737 333.936 333.936 47184.379 47184.379 1354.6011 1354.6011 153000 -13717.443 -13717.443 -13888.719 -13888.719 331.34375 331.34375 47129.151 47129.151 2302.9117 2302.9117 Loop time of 89.7235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.923 hours/ns, 11.145 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.31 | 89.31 | 89.31 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13204 | 0.13204 | 0.13204 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26059 | 0.26059 | 0.26059 | 0.0 | 0.29 Other | | 0.02081 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608528 ave 608528 max 608528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608528 Ave neighs/atom = 152.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879017743344, Press = -0.0457505661456578 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13717.443 -13717.443 -13888.719 -13888.719 331.34375 331.34375 47129.151 47129.151 2302.9117 2302.9117 154000 -13716.881 -13716.881 -13888.756 -13888.756 332.50531 332.50531 47175.647 47175.647 1056.1339 1056.1339 Loop time of 88.5878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.608 hours/ns, 11.288 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.04 | 88.04 | 88.04 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092314 | 0.092314 | 0.092314 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35458 | 0.35458 | 0.35458 | 0.0 | 0.40 Other | | 0.1013 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609526 ave 609526 max 609526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609526 Ave neighs/atom = 152.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890898688692, Press = -0.187445640275775 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13716.881 -13716.881 -13888.756 -13888.756 332.50531 332.50531 47175.647 47175.647 1056.1339 1056.1339 155000 -13713.185 -13713.185 -13888.984 -13888.984 340.09556 340.09556 47223.059 47223.059 -265.69104 -265.69104 Loop time of 88.8315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.675 hours/ns, 11.257 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.144 | 88.144 | 88.144 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19341 | 0.19341 | 0.19341 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41563 | 0.41563 | 0.41563 | 0.0 | 0.47 Other | | 0.07828 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608828 ave 608828 max 608828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608828 Ave neighs/atom = 152.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892134730367, Press = -0.272923053566201 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13713.185 -13713.185 -13888.984 -13888.984 340.09556 340.09556 47223.059 47223.059 -265.69104 -265.69104 156000 -13715.054 -13715.054 -13886.075 -13886.075 330.85147 330.85147 47254.115 47254.115 -855.71187 -855.71187 Loop time of 89.1617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.767 hours/ns, 11.216 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.554 | 88.554 | 88.554 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11354 | 0.11354 | 0.11354 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43227 | 0.43227 | 0.43227 | 0.0 | 0.48 Other | | 0.06168 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607580 ave 607580 max 607580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607580 Ave neighs/atom = 151.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884757407161, Press = -0.510077769907688 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13715.054 -13715.054 -13886.075 -13886.075 330.85147 330.85147 47254.115 47254.115 -855.71187 -855.71187 157000 -13722.08 -13722.08 -13891.656 -13891.656 328.05611 328.05611 47295.121 47295.121 -2746.8219 -2746.8219 Loop time of 87.6136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.337 hours/ns, 11.414 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.072 | 87.072 | 87.072 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052777 | 0.052777 | 0.052777 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4673 | 0.4673 | 0.4673 | 0.0 | 0.53 Other | | 0.02103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607174 ave 607174 max 607174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607174 Ave neighs/atom = 151.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874185574935, Press = -0.57197519300309 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13722.08 -13722.08 -13891.656 -13891.656 328.05611 328.05611 47295.121 47295.121 -2746.8219 -2746.8219 158000 -13716.648 -13716.648 -13885.172 -13885.172 326.02203 326.02203 47272.237 47272.237 -1309.4421 -1309.4421 Loop time of 103.575 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.771 hours/ns, 9.655 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.97 | 102.97 | 102.97 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083163 | 0.083163 | 0.083163 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46139 | 0.46139 | 0.46139 | 0.0 | 0.45 Other | | 0.06096 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605592 ave 605592 max 605592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605592 Ave neighs/atom = 151.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873819182625, Press = -0.208069614117609 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13716.648 -13716.648 -13885.172 -13885.172 326.02203 326.02203 47272.237 47272.237 -1309.4421 -1309.4421 159000 -13715.63 -13715.63 -13887.035 -13887.035 331.59586 331.59586 47278.527 47278.527 -1602.0162 -1602.0162 Loop time of 101.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.277 hours/ns, 9.823 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.22 | 101.22 | 101.22 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3211 | 0.3211 | 0.3211 | 0.0 | 0.32 Other | | 0.1015 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606672 ave 606672 max 606672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606672 Ave neighs/atom = 151.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882111579815, Press = -0.112575492628796 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13715.63 -13715.63 -13887.035 -13887.035 331.59586 331.59586 47278.527 47278.527 -1602.0162 -1602.0162 160000 -13724.115 -13724.115 -13892.105 -13892.105 324.98898 324.98898 47217.232 47217.232 -648.6193 -648.6193 Loop time of 97.2893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.025 hours/ns, 10.279 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.612 | 96.612 | 96.612 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17365 | 0.17365 | 0.17365 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46257 | 0.46257 | 0.46257 | 0.0 | 0.48 Other | | 0.04139 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606208 ave 606208 max 606208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606208 Ave neighs/atom = 151.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877304559949, Press = 0.00752426207066264 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13724.115 -13724.115 -13892.105 -13892.105 324.98898 324.98898 47217.232 47217.232 -648.6193 -648.6193 161000 -13716.438 -13716.438 -13888.393 -13888.393 332.65717 332.65717 47258.983 47258.983 -1232.7654 -1232.7654 Loop time of 103.164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.838 ns/day, 28.657 hours/ns, 9.693 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.35 | 102.35 | 102.35 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21394 | 0.21394 | 0.21394 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56308 | 0.56308 | 0.56308 | 0.0 | 0.55 Other | | 0.04119 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607506 ave 607506 max 607506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607506 Ave neighs/atom = 151.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869553669385, Press = -0.00121215928960201 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13716.438 -13716.438 -13888.393 -13888.393 332.65717 332.65717 47258.983 47258.983 -1232.7654 -1232.7654 162000 -13720.24 -13720.24 -13890.981 -13890.981 330.30974 330.30974 47226.531 47226.531 -721.42455 -721.42455 Loop time of 111.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.910 hours/ns, 8.987 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.72 | 110.72 | 110.72 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23361 | 0.23361 | 0.23361 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30072 | 0.30072 | 0.30072 | 0.0 | 0.27 Other | | 0.021 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606062 ave 606062 max 606062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606062 Ave neighs/atom = 151.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859253388003, Press = 0.00538167668955126 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13720.24 -13720.24 -13890.981 -13890.981 330.30974 330.30974 47226.531 47226.531 -721.42455 -721.42455 163000 -13716.23 -13716.23 -13887.072 -13887.072 330.50529 330.50529 47221.617 47221.617 -138.67748 -138.67748 Loop time of 108.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.798 ns/day, 30.067 hours/ns, 9.239 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.33 | 107.33 | 107.33 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17404 | 0.17404 | 0.17404 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.66101 | 0.66101 | 0.66101 | 0.0 | 0.61 Other | | 0.07109 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607452 ave 607452 max 607452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607452 Ave neighs/atom = 151.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862146611346, Press = 0.0786265208164693 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13716.23 -13716.23 -13887.072 -13887.072 330.50529 330.50529 47221.617 47221.617 -138.67748 -138.67748 164000 -13722.478 -13722.478 -13892.599 -13892.599 329.10991 329.10991 47193.529 47193.529 -11.023617 -11.023617 Loop time of 109.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.555 hours/ns, 9.091 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.22 | 109.22 | 109.22 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23282 | 0.23282 | 0.23282 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48113 | 0.48113 | 0.48113 | 0.0 | 0.44 Other | | 0.06099 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607708 ave 607708 max 607708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607708 Ave neighs/atom = 151.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854619109595, Press = 0.204828058358957 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13722.478 -13722.478 -13892.599 -13892.599 329.10991 329.10991 47193.529 47193.529 -11.023617 -11.023617 165000 -13719.673 -13719.673 -13891.257 -13891.257 331.94094 331.94094 47170.717 47170.717 777.39589 777.39589 Loop time of 110.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.746 hours/ns, 9.035 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.85 | 109.85 | 109.85 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19338 | 0.19338 | 0.19338 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52162 | 0.52162 | 0.52162 | 0.0 | 0.47 Other | | 0.1214 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607886 ave 607886 max 607886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607886 Ave neighs/atom = 151.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850366266494, Press = 0.341589901774009 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13719.673 -13719.673 -13891.257 -13891.257 331.94094 331.94094 47170.717 47170.717 777.39589 777.39589 166000 -13714.487 -13714.487 -13886.101 -13886.101 332.00033 332.00033 47187.6 47187.6 1014.5899 1014.5899 Loop time of 110.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.831 hours/ns, 9.010 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.38 | 110.38 | 110.38 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40035 | 0.40035 | 0.40035 | 0.0 | 0.36 Other | | 0.101 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608820 ave 608820 max 608820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608820 Ave neighs/atom = 152.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852419104614, Press = 0.417754372345812 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13714.487 -13714.487 -13886.101 -13886.101 332.00033 332.00033 47187.6 47187.6 1014.5899 1014.5899 167000 -13722.698 -13722.698 -13891.884 -13891.884 327.30142 327.30142 47175.883 47175.883 516.73812 516.73812 Loop time of 110.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.718 hours/ns, 9.043 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.75 | 109.75 | 109.75 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23262 | 0.23262 | 0.23262 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46197 | 0.46197 | 0.46197 | 0.0 | 0.42 Other | | 0.1411 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608674 ave 608674 max 608674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608674 Ave neighs/atom = 152.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85254399626, Press = 0.349931884862204 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -13722.698 -13722.698 -13891.884 -13891.884 327.30142 327.30142 47175.883 47175.883 516.73812 516.73812 168000 -13716.233 -13716.233 -13888.975 -13888.975 334.18156 334.18156 47193.095 47193.095 462.89675 462.89675 Loop time of 111.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.848 hours/ns, 9.005 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.44 | 110.44 | 110.44 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46086 | 0.46086 | 0.46086 | 0.0 | 0.41 Other | | 0.04095 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608728 ave 608728 max 608728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608728 Ave neighs/atom = 152.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854507128733, Press = 0.097001710213998 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -13716.233 -13716.233 -13888.975 -13888.975 334.18156 334.18156 47193.095 47193.095 462.89675 462.89675 169000 -13722.16 -13722.16 -13894.675 -13894.675 333.74327 333.74327 47177.411 47177.411 188.59529 188.59529 Loop time of 106.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.538 hours/ns, 9.404 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.66 | 105.66 | 105.66 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49976 | 0.49976 | 0.49976 | 0.0 | 0.47 Other | | 0.04081 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608452 ave 608452 max 608452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608452 Ave neighs/atom = 152.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84549242494, Press = 0.0722194976496747 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -13722.16 -13722.16 -13894.675 -13894.675 333.74327 333.74327 47177.411 47177.411 188.59529 188.59529 170000 -13714.241 -13714.241 -13885.713 -13885.713 331.72443 331.72443 47214.407 47214.407 287.31543 287.31543 Loop time of 104.315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.976 hours/ns, 9.586 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.63 | 103.63 | 103.63 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094397 | 0.094397 | 0.094397 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55225 | 0.55225 | 0.55225 | 0.0 | 0.53 Other | | 0.04152 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608266 ave 608266 max 608266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608266 Ave neighs/atom = 152.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840547448891, Press = 0.145671668050151 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -13714.241 -13714.241 -13885.713 -13885.713 331.72443 331.72443 47214.407 47214.407 287.31543 287.31543 171000 -13711.579 -13711.579 -13884.961 -13884.961 335.41973 335.41973 47221.78 47221.78 209.31221 209.31221 Loop time of 111.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.005 hours/ns, 8.959 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.73 | 110.73 | 110.73 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17319 | 0.17319 | 0.17319 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.60405 | 0.60405 | 0.60405 | 0.0 | 0.54 Other | | 0.1112 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607548 ave 607548 max 607548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607548 Ave neighs/atom = 151.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844470006271, Press = 0.337573373690859 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -13711.579 -13711.579 -13884.961 -13884.961 335.41973 335.41973 47221.78 47221.78 209.31221 209.31221 172000 -13720.022 -13720.022 -13893.069 -13893.069 334.77138 334.77138 47197.377 47197.377 -81.128517 -81.128517 Loop time of 109.848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.513 hours/ns, 9.104 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.17 | 109.17 | 109.17 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09203 | 0.09203 | 0.09203 | 0.0 | 0.08 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.52086 | 0.52086 | 0.52086 | 0.0 | 0.47 Other | | 0.06082 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607520 ave 607520 max 607520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607520 Ave neighs/atom = 151.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854322178923, Press = 0.384042469377123 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -13720.022 -13720.022 -13893.069 -13893.069 334.77138 334.77138 47197.377 47197.377 -81.128517 -81.128517 173000 -13717.11 -13717.11 -13890.561 -13890.561 335.55176 335.55176 47209.387 47209.387 -154.87031 -154.87031 Loop time of 104.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.910 hours/ns, 9.608 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.37 | 103.37 | 103.37 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.199 | 0.199 | 0.199 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40186 | 0.40186 | 0.40186 | 0.0 | 0.39 Other | | 0.1014 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607686 ave 607686 max 607686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607686 Ave neighs/atom = 151.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853194545815, Press = 0.250772449195148 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -13717.11 -13717.11 -13890.561 -13890.561 335.55176 335.55176 47209.387 47209.387 -154.87031 -154.87031 174000 -13719.471 -13719.471 -13893.039 -13893.039 335.77886 335.77886 47173.434 47173.434 572.65368 572.65368 Loop time of 108.315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.798 ns/day, 30.088 hours/ns, 9.232 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.57 | 107.57 | 107.57 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49356 | 0.49356 | 0.49356 | 0.0 | 0.46 Other | | 0.1411 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607840 ave 607840 max 607840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607840 Ave neighs/atom = 151.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848231171927, Press = 0.0927565530136242 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -13719.471 -13719.471 -13893.039 -13893.039 335.77886 335.77886 47173.434 47173.434 572.65368 572.65368 175000 -13712.608 -13712.608 -13885.691 -13885.691 334.84042 334.84042 47185.28 47185.28 1118.1245 1118.1245 Loop time of 106.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.515 hours/ns, 9.411 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.62 | 105.62 | 105.62 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092568 | 0.092568 | 0.092568 | 0.0 | 0.09 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.46127 | 0.46127 | 0.46127 | 0.0 | 0.43 Other | | 0.08131 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608432 ave 608432 max 608432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608432 Ave neighs/atom = 152.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8508360722, Press = -0.0419958486601196 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -13712.608 -13712.608 -13885.691 -13885.691 334.84042 334.84042 47185.28 47185.28 1118.1245 1118.1245 176000 -13717.247 -13717.247 -13887.982 -13887.982 330.2979 330.2979 47125.408 47125.408 2451.1696 2451.1696 Loop time of 107.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.981 hours/ns, 9.265 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.22 | 107.22 | 107.22 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2329 | 0.2329 | 0.2329 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36025 | 0.36025 | 0.36025 | 0.0 | 0.33 Other | | 0.1214 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608388 ave 608388 max 608388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608388 Ave neighs/atom = 152.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862814535895, Press = -0.0991136173234931 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -13717.247 -13717.247 -13887.982 -13887.982 330.2979 330.2979 47125.408 47125.408 2451.1696 2451.1696 177000 -13713.752 -13713.752 -13887.537 -13887.537 336.19854 336.19854 47124.44 47124.44 2618.4571 2618.4571 Loop time of 103.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.805 hours/ns, 9.644 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.1 | 103.1 | 103.1 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11197 | 0.11197 | 0.11197 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46047 | 0.46047 | 0.46047 | 0.0 | 0.44 Other | | 0.02088 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610186 ave 610186 max 610186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610186 Ave neighs/atom = 152.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865746521799, Press = -0.229649143616184 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -13713.752 -13713.752 -13887.537 -13887.537 336.19854 336.19854 47124.44 47124.44 2618.4571 2618.4571 178000 -13723.595 -13723.595 -13893.41 -13893.41 328.51857 328.51857 47153.752 47153.752 1006.8667 1006.8667 Loop time of 97.0316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.953 hours/ns, 10.306 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.479 | 96.479 | 96.479 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 0.11 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37703 | 0.37703 | 0.37703 | 0.0 | 0.39 Other | | 0.06787 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610086 ave 610086 max 610086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610086 Ave neighs/atom = 152.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8605676381, Press = -0.064173427744161 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -13723.595 -13723.595 -13893.41 -13893.41 328.51857 328.51857 47153.752 47153.752 1006.8667 1006.8667 179000 -13715.103 -13715.103 -13887.686 -13887.686 333.87464 333.87464 47205.953 47205.953 267.74283 267.74283 Loop time of 103.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.802 hours/ns, 9.644 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.98 | 102.98 | 102.98 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53088 | 0.53088 | 0.53088 | 0.0 | 0.51 Other | | 0.06092 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608630 ave 608630 max 608630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608630 Ave neighs/atom = 152.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857502848951, Press = -0.118535017847524 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -13715.103 -13715.103 -13887.686 -13887.686 333.87464 333.87464 47205.953 47205.953 267.74283 267.74283 180000 -13715.677 -13715.677 -13891.21 -13891.21 339.58023 339.58023 47192.362 47192.362 307.44687 307.44687 Loop time of 103.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.864 hours/ns, 9.624 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.25 | 103.25 | 103.25 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1831 | 0.1831 | 0.1831 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41277 | 0.41277 | 0.41277 | 0.0 | 0.40 Other | | 0.06122 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607510 ave 607510 max 607510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607510 Ave neighs/atom = 151.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87025093091, Press = -0.340563863821911 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -13715.677 -13715.677 -13891.21 -13891.21 339.58023 339.58023 47192.362 47192.362 307.44687 307.44687 181000 -13714.522 -13714.522 -13886.916 -13886.916 333.50871 333.50871 47233.184 47233.184 -402.19237 -402.19237 Loop time of 99.0415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.512 hours/ns, 10.097 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.378 | 98.378 | 98.378 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21311 | 0.21311 | 0.21311 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36967 | 0.36967 | 0.36967 | 0.0 | 0.37 Other | | 0.08084 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608386 ave 608386 max 608386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608386 Ave neighs/atom = 152.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872842631346, Press = -0.476839265971241 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -13714.522 -13714.522 -13886.916 -13886.916 333.50871 333.50871 47233.184 47233.184 -402.19237 -402.19237 182000 -13721.251 -13721.251 -13893.447 -13893.447 333.12436 333.12436 47246.539 47246.539 -1538.2007 -1538.2007 Loop time of 106.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.608 hours/ns, 9.382 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.15 | 106.15 | 106.15 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092505 | 0.092505 | 0.092505 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30078 | 0.30078 | 0.30078 | 0.0 | 0.28 Other | | 0.04105 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607180 ave 607180 max 607180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607180 Ave neighs/atom = 151.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866900888402, Press = -0.451542752481891 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -13721.251 -13721.251 -13893.447 -13893.447 333.12436 333.12436 47246.539 47246.539 -1538.2007 -1538.2007 183000 -13715.616 -13715.616 -13884.929 -13884.929 327.54639 327.54639 47230.705 47230.705 -150.9476 -150.9476 Loop time of 104.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.971 hours/ns, 9.588 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.6 | 103.6 | 103.6 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17264 | 0.17264 | 0.17264 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48087 | 0.48087 | 0.48087 | 0.0 | 0.46 Other | | 0.04104 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606480 ave 606480 max 606480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606480 Ave neighs/atom = 151.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865811778533, Press = -0.123400202283509 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -13715.616 -13715.616 -13884.929 -13884.929 327.54639 327.54639 47230.705 47230.705 -150.9476 -150.9476 184000 -13715.254 -13715.254 -13890.505 -13890.505 339.03574 339.03574 47216.151 47216.151 -299.91183 -299.91183 Loop time of 103.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.824 hours/ns, 9.637 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.2 | 103.2 | 103.2 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082621 | 0.082621 | 0.082621 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44079 | 0.44079 | 0.44079 | 0.0 | 0.42 Other | | 0.04112 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607370 ave 607370 max 607370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607370 Ave neighs/atom = 151.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861066442409, Press = -0.045381776811038 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -13715.254 -13715.254 -13890.505 -13890.505 339.03574 339.03574 47216.151 47216.151 -299.91183 -299.91183 185000 -13716.627 -13716.627 -13890.819 -13890.819 336.98736 336.98736 47207.122 47207.122 -70.655249 -70.655249 Loop time of 100.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.888 hours/ns, 9.960 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.631 | 99.631 | 99.631 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19295 | 0.19295 | 0.19295 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.51324 | 0.51324 | 0.51324 | 0.0 | 0.51 Other | | 0.06096 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607798 ave 607798 max 607798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607798 Ave neighs/atom = 151.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861097163157, Press = -0.0405532030331993 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -13716.627 -13716.627 -13890.819 -13890.819 336.98736 336.98736 47207.122 47207.122 -70.655249 -70.655249 186000 -13714.618 -13714.618 -13888.589 -13888.589 336.55816 336.55816 47234.533 47234.533 -589.38807 -589.38807 Loop time of 95.2861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.468 hours/ns, 10.495 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.73 | 94.73 | 94.73 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11263 | 0.11263 | 0.11263 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42208 | 0.42208 | 0.42208 | 0.0 | 0.44 Other | | 0.02096 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607632 ave 607632 max 607632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607632 Ave neighs/atom = 151.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876051603811, Press = -0.127685232995332 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -13714.618 -13714.618 -13888.589 -13888.589 336.55816 336.55816 47234.533 47234.533 -589.38807 -589.38807 187000 -13713.784 -13713.784 -13887.304 -13887.304 335.68569 335.68569 47277.72 47277.72 -1593.1206 -1593.1206 Loop time of 94.4381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.233 hours/ns, 10.589 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.864 | 93.864 | 93.864 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19311 | 0.19311 | 0.19311 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29986 | 0.29986 | 0.29986 | 0.0 | 0.32 Other | | 0.08099 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606906 ave 606906 max 606906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606906 Ave neighs/atom = 151.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877290759698, Press = -0.119261156851974 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -13713.784 -13713.784 -13887.304 -13887.304 335.68569 335.68569 47277.72 47277.72 -1593.1206 -1593.1206 188000 -13717.242 -13717.242 -13890.724 -13890.724 335.6127 335.6127 47271.443 47271.443 -1899.5205 -1899.5205 Loop time of 90.4178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.116 hours/ns, 11.060 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.764 | 89.764 | 89.764 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48056 | 0.48056 | 0.48056 | 0.0 | 0.53 Other | | 0.04093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606618 ave 606618 max 606618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606618 Ave neighs/atom = 151.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882174750758, Press = -0.139706454239683 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -13717.242 -13717.242 -13890.724 -13890.724 335.6127 335.6127 47271.443 47271.443 -1899.5205 -1899.5205 189000 -13717.348 -13717.348 -13887.288 -13887.288 328.75923 328.75923 47290.939 47290.939 -2077.897 -2077.897 Loop time of 91.5127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.420 hours/ns, 10.927 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.802 | 90.802 | 90.802 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21956 | 0.21956 | 0.21956 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38983 | 0.38983 | 0.38983 | 0.0 | 0.43 Other | | 0.101 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606242 ave 606242 max 606242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606242 Ave neighs/atom = 151.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878814434562, Press = -0.0101576221337259 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -13717.348 -13717.348 -13887.288 -13887.288 328.75923 328.75923 47290.939 47290.939 -2077.897 -2077.897 190000 -13714.183 -13714.183 -13886.507 -13886.507 333.371 333.371 47292.766 47292.766 -1998.5283 -1998.5283 Loop time of 92.0075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.558 hours/ns, 10.869 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.484 | 91.484 | 91.484 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15291 | 0.15291 | 0.15291 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32962 | 0.32962 | 0.32962 | 0.0 | 0.36 Other | | 0.04077 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605714 ave 605714 max 605714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605714 Ave neighs/atom = 151.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883345471798, Press = 0.0829157532282564 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -13714.183 -13714.183 -13886.507 -13886.507 333.371 333.371 47292.766 47292.766 -1998.5283 -1998.5283 191000 -13715.997 -13715.997 -13889.478 -13889.478 335.61079 335.61079 47243.784 47243.784 -966.37585 -966.37585 Loop time of 88.9193 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.700 hours/ns, 11.246 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.225 | 88.225 | 88.225 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52105 | 0.52105 | 0.52105 | 0.0 | 0.59 Other | | 0.02106 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605952 ave 605952 max 605952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605952 Ave neighs/atom = 151.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886042093672, Press = 0.06985819749497 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -13715.997 -13715.997 -13889.478 -13889.478 335.61079 335.61079 47243.784 47243.784 -966.37585 -966.37585 192000 -13719.768 -13719.768 -13889.291 -13889.291 327.95281 327.95281 47216.347 47216.347 -212.18794 -212.18794 Loop time of 87.3496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.264 hours/ns, 11.448 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.652 | 86.652 | 86.652 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.5134 | 0.5134 | 0.5134 | 0.0 | 0.59 Other | | 0.07122 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606882 ave 606882 max 606882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606882 Ave neighs/atom = 151.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890733537062, Press = -0.0384965118137985 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -13719.768 -13719.768 -13889.291 -13889.291 327.95281 327.95281 47216.347 47216.347 -212.18794 -212.18794 193000 -13716.422 -13716.422 -13889.298 -13889.298 334.44008 334.44008 47259.398 47259.398 -1407.2204 -1407.2204 Loop time of 89.1365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.760 hours/ns, 11.219 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.541 | 88.541 | 88.541 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15344 | 0.15344 | 0.15344 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.381 | 0.381 | 0.381 | 0.0 | 0.43 Other | | 0.06086 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607636 ave 607636 max 607636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607636 Ave neighs/atom = 151.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891896713492, Press = -0.137449364190765 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -13716.422 -13716.422 -13889.298 -13889.298 334.44008 334.44008 47259.398 47259.398 -1407.2204 -1407.2204 194000 -13717.792 -13717.792 -13888.443 -13888.443 330.13441 330.13441 47309.83 47309.83 -2724.694 -2724.694 Loop time of 88.9728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.715 hours/ns, 11.239 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.512 | 88.512 | 88.512 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11021 | 0.11021 | 0.11021 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31022 | 0.31022 | 0.31022 | 0.0 | 0.35 Other | | 0.04083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606714 ave 606714 max 606714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606714 Ave neighs/atom = 151.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902822098983, Press = -0.119697379041004 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -13717.792 -13717.792 -13888.443 -13888.443 330.13441 330.13441 47309.83 47309.83 -2724.694 -2724.694 195000 -13715.993 -13715.993 -13889.676 -13889.676 336.00225 336.00225 47277.413 47277.413 -1928.6968 -1928.6968 Loop time of 86.8484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.125 hours/ns, 11.514 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 | 86.213 | 86.213 | 86.213 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13277 | 0.13277 | 0.13277 | 0.0 | 0.15 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40152 | 0.40152 | 0.40152 | 0.0 | 0.46 Other | | 0.1011 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605010 ave 605010 max 605010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605010 Ave neighs/atom = 151.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900369999176, Press = 0.129284586081536 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -13715.993 -13715.993 -13889.676 -13889.676 336.00225 336.00225 47277.413 47277.413 -1928.6968 -1928.6968 196000 -13721.588 -13721.588 -13890.596 -13890.596 326.95734 326.95734 47233.533 47233.533 -901.05385 -901.05385 Loop time of 81.7356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.704 hours/ns, 12.235 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.152 | 81.152 | 81.152 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12288 | 0.12288 | 0.12288 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4002 | 0.4002 | 0.4002 | 0.0 | 0.49 Other | | 0.06079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606172 ave 606172 max 606172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606172 Ave neighs/atom = 151.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892053783648, Press = 0.0807982418795419 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -13721.588 -13721.588 -13890.596 -13890.596 326.95734 326.95734 47233.533 47233.533 -901.05385 -901.05385 197000 -13718.156 -13718.156 -13888.989 -13888.989 330.48839 330.48839 47243.181 47243.181 -969.22359 -969.22359 Loop time of 81.1818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.550 hours/ns, 12.318 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 | 80.679 | 80.679 | 80.679 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072291 | 0.072291 | 0.072291 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38982 | 0.38982 | 0.38982 | 0.0 | 0.48 Other | | 0.04099 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606932 ave 606932 max 606932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606932 Ave neighs/atom = 151.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898561367493, Press = 0.0435288864343693 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -13718.156 -13718.156 -13888.989 -13888.989 330.48839 330.48839 47243.181 47243.181 -969.22359 -969.22359 198000 -13709.915 -13709.915 -13885.173 -13885.173 339.0482 339.0482 47295.081 47295.081 -1857.7189 -1857.7189 Loop time of 90.1854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.051 hours/ns, 11.088 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.625 | 89.625 | 89.625 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11491 | 0.11491 | 0.11491 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.39378 | 0.39378 | 0.39378 | 0.0 | 0.44 Other | | 0.05117 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606718 ave 606718 max 606718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606718 Ave neighs/atom = 151.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907165203817, Press = 0.100800893979593 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -13709.915 -13709.915 -13885.173 -13885.173 339.0482 339.0482 47295.081 47295.081 -1857.7189 -1857.7189 199000 -13718.669 -13718.669 -13891.151 -13891.151 333.67698 333.67698 47252.161 47252.161 -1387.4951 -1387.4951 Loop time of 90.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.176 hours/ns, 11.033 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.959 | 89.959 | 89.959 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18324 | 0.18324 | 0.18324 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41167 | 0.41167 | 0.41167 | 0.0 | 0.45 Other | | 0.08147 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605780 ave 605780 max 605780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605780 Ave neighs/atom = 151.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914614927934, Press = 0.123024465397074 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -13718.669 -13718.669 -13891.151 -13891.151 333.67698 333.67698 47252.161 47252.161 -1387.4951 -1387.4951 200000 -13716.517 -13716.517 -13889.977 -13889.977 335.56905 335.56905 47243.682 47243.682 -1001.0681 -1001.0681 Loop time of 88.2114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.503 hours/ns, 11.336 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.722 | 87.722 | 87.722 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11536 | 0.11536 | 0.11536 | 0.0 | 0.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33334 | 0.33334 | 0.33334 | 0.0 | 0.38 Other | | 0.04107 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606548 ave 606548 max 606548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606548 Ave neighs/atom = 151.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906178184134, Press = 0.127152700641142 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -13716.517 -13716.517 -13889.977 -13889.977 335.56905 335.56905 47243.682 47243.682 -1001.0681 -1001.0681 201000 -13720.182 -13720.182 -13890.306 -13890.306 329.11663 329.11663 47219.46 47219.46 -534.47155 -534.47155 Loop time of 84.227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.396 hours/ns, 11.873 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 | 83.692 | 83.692 | 83.692 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09271 | 0.09271 | 0.09271 | 0.0 | 0.11 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.38146 | 0.38146 | 0.38146 | 0.0 | 0.45 Other | | 0.06089 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606742 ave 606742 max 606742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606742 Ave neighs/atom = 151.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903474536594, Press = 0.0763049386905219 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -13720.182 -13720.182 -13890.306 -13890.306 329.11663 329.11663 47219.46 47219.46 -534.47155 -534.47155 202000 -13715.786 -13715.786 -13890.626 -13890.626 338.23979 338.23979 47215.315 47215.315 -257.03621 -257.03621 Loop time of 79.1554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.988 hours/ns, 12.633 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.781 | 78.781 | 78.781 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072761 | 0.072761 | 0.072761 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2608 | 0.2608 | 0.2608 | 0.0 | 0.33 Other | | 0.04085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607800 ave 607800 max 607800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607800 Ave neighs/atom = 151.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894990666714, Press = -0.0281495970307499 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -13715.786 -13715.786 -13890.626 -13890.626 338.23979 338.23979 47215.315 47215.315 -257.03621 -257.03621 203000 -13719.639 -13719.639 -13890.715 -13890.715 330.95629 330.95629 47216.91 47216.91 -474.04623 -474.04623 Loop time of 77.9095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.642 hours/ns, 12.835 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.406 | 77.406 | 77.406 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090657 | 0.090657 | 0.090657 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37166 | 0.37166 | 0.37166 | 0.0 | 0.48 Other | | 0.04138 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607540 ave 607540 max 607540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607540 Ave neighs/atom = 151.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89558434236, Press = 0.0126148442795713 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -13719.639 -13719.639 -13890.715 -13890.715 330.95629 330.95629 47216.91 47216.91 -474.04623 -474.04623 204000 -13716.118 -13716.118 -13885.722 -13885.722 328.11025 328.11025 47245.734 47245.734 -664.26331 -664.26331 Loop time of 85.7302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.008 ns/day, 23.814 hours/ns, 11.665 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.275 | 85.275 | 85.275 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.13 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.32 | 0.32 | 0.32 | 0.0 | 0.37 Other | | 0.02126 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607610 ave 607610 max 607610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607610 Ave neighs/atom = 151.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899003261874, Press = 0.0187049152041104 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -13716.118 -13716.118 -13885.722 -13885.722 328.11025 328.11025 47245.734 47245.734 -664.26331 -664.26331 205000 -13722.855 -13722.855 -13889.762 -13889.762 322.8938 322.8938 47233.416 47233.416 -853.42823 -853.42823 Loop time of 83.9706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.325 hours/ns, 11.909 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.526 | 83.526 | 83.526 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073251 | 0.073251 | 0.073251 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33055 | 0.33055 | 0.33055 | 0.0 | 0.39 Other | | 0.04126 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606976 ave 606976 max 606976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606976 Ave neighs/atom = 151.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893291368085, Press = 0.0309191021394931 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -13722.855 -13722.855 -13889.762 -13889.762 322.8938 322.8938 47233.416 47233.416 -853.42823 -853.42823 206000 -13718.784 -13718.784 -13889.12 -13889.12 329.52632 329.52632 47257.045 47257.045 -1298.618 -1298.618 Loop time of 82.1406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.817 hours/ns, 12.174 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.604 | 81.604 | 81.604 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12252 | 0.12252 | 0.12252 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37325 | 0.37325 | 0.37325 | 0.0 | 0.45 Other | | 0.04097 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607034 ave 607034 max 607034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607034 Ave neighs/atom = 151.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889357376421, Press = 0.194151929000529 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -13718.784 -13718.784 -13889.12 -13889.12 329.52632 329.52632 47257.045 47257.045 -1298.618 -1298.618 207000 -13722.218 -13722.218 -13892.057 -13892.057 328.56336 328.56336 47220.712 47220.712 -776.00614 -776.00614 Loop time of 74.1517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.598 hours/ns, 13.486 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 | 73.798 | 73.798 | 73.798 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072582 | 0.072582 | 0.072582 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23982 | 0.23982 | 0.23982 | 0.0 | 0.32 Other | | 0.04096 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606152 ave 606152 max 606152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606152 Ave neighs/atom = 151.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889844520482, Press = 0.256884527794751 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -13722.218 -13722.218 -13892.057 -13892.057 328.56336 328.56336 47220.712 47220.712 -776.00614 -776.00614 208000 -13715.718 -13715.718 -13887.376 -13887.376 332.08319 332.08319 47206.13 47206.13 289.58375 289.58375 Loop time of 73.362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.378 hours/ns, 13.631 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.887 | 72.887 | 72.887 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30091 | 0.30091 | 0.30091 | 0.0 | 0.41 Other | | 0.04107 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607484 ave 607484 max 607484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607484 Ave neighs/atom = 151.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885876198145, Press = 0.160799302363167 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -13715.718 -13715.718 -13887.376 -13887.376 332.08319 332.08319 47206.13 47206.13 289.58375 289.58375 209000 -13719.77 -13719.77 -13888.698 -13888.698 326.80246 326.80246 47195.805 47195.805 311.15435 311.15435 Loop time of 73.4447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.401 hours/ns, 13.616 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.05 | 73.05 | 73.05 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092482 | 0.092482 | 0.092482 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28156 | 0.28156 | 0.28156 | 0.0 | 0.38 Other | | 0.02107 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607990 ave 607990 max 607990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607990 Ave neighs/atom = 151.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889921108415, Press = 0.0152948719889571 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -13719.77 -13719.77 -13888.698 -13888.698 326.80246 326.80246 47195.805 47195.805 311.15435 311.15435 210000 -13718.453 -13718.453 -13889.81 -13889.81 331.50147 331.50147 47187.628 47187.628 438.27637 438.27637 Loop time of 73.1075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.308 hours/ns, 13.678 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.632 | 72.632 | 72.632 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092305 | 0.092305 | 0.092305 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36129 | 0.36129 | 0.36129 | 0.0 | 0.49 Other | | 0.02183 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608284 ave 608284 max 608284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608284 Ave neighs/atom = 152.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886683367226, Press = 0.0701785319711856 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -13718.453 -13718.453 -13889.81 -13889.81 331.50147 331.50147 47187.628 47187.628 438.27637 438.27637 211000 -13717.978 -13717.978 -13891.081 -13891.081 334.87885 334.87885 47189.02 47189.02 311.36527 311.36527 Loop time of 88.4154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.560 hours/ns, 11.310 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.937 | 87.937 | 87.937 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15298 | 0.15298 | 0.15298 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24397 | 0.24397 | 0.24397 | 0.0 | 0.28 Other | | 0.08119 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608480 ave 608480 max 608480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608480 Ave neighs/atom = 152.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890383068285, Press = -0.0321369216821803 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -13717.978 -13717.978 -13891.081 -13891.081 334.87885 334.87885 47189.02 47189.02 311.36527 311.36527 212000 -13713.955 -13713.955 -13887.436 -13887.436 335.61002 335.61002 47205.964 47205.964 281.09659 281.09659 Loop time of 100.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.838 hours/ns, 9.978 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.533 | 99.533 | 99.533 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49076 | 0.49076 | 0.49076 | 0.0 | 0.49 Other | | 0.081 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608428 ave 608428 max 608428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608428 Ave neighs/atom = 152.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890938912698, Press = -0.0454695967506978 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -13713.955 -13713.955 -13887.436 -13887.436 335.61002 335.61002 47205.964 47205.964 281.09659 281.09659 213000 -13721.54 -13721.54 -13892.561 -13892.561 330.85158 330.85158 47215.421 47215.421 -640.13127 -640.13127 Loop time of 100.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.925 hours/ns, 9.947 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.821 | 99.821 | 99.821 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19351 | 0.19351 | 0.19351 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49253 | 0.49253 | 0.49253 | 0.0 | 0.49 Other | | 0.02119 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607976 ave 607976 max 607976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607976 Ave neighs/atom = 151.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892188889845, Press = 0.0325271536188087 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -13721.54 -13721.54 -13892.561 -13892.561 330.85158 330.85158 47215.421 47215.421 -640.13127 -640.13127 214000 -13716.973 -13716.973 -13890.112 -13890.112 334.94738 334.94738 47256.301 47256.301 -1357.0259 -1357.0259 Loop time of 95.8439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.623 hours/ns, 10.434 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.057 | 95.057 | 95.057 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1931 | 0.1931 | 0.1931 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51248 | 0.51248 | 0.51248 | 0.0 | 0.53 Other | | 0.08136 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607486 ave 607486 max 607486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607486 Ave neighs/atom = 151.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880554924746, Press = 0.0714171615464215 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -13716.973 -13716.973 -13890.112 -13890.112 334.94738 334.94738 47256.301 47256.301 -1357.0259 -1357.0259 215000 -13717.291 -13717.291 -13889.405 -13889.405 332.96746 332.96746 47266.527 47266.527 -1552.3725 -1552.3725 Loop time of 91.2989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.361 hours/ns, 10.953 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.619 | 90.619 | 90.619 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072215 | 0.072215 | 0.072215 | 0.0 | 0.08 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.50591 | 0.50591 | 0.50591 | 0.0 | 0.55 Other | | 0.1013 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606598 ave 606598 max 606598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606598 Ave neighs/atom = 151.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882242461097, Press = 0.182206514970624 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -13717.291 -13717.291 -13889.405 -13889.405 332.96746 332.96746 47266.527 47266.527 -1552.3725 -1552.3725 216000 -13713.488 -13713.488 -13886.204 -13886.204 334.12997 334.12997 47248.341 47248.341 -709.41678 -709.41678 Loop time of 83.9801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.328 hours/ns, 11.908 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.411 | 83.411 | 83.411 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16683 | 0.16683 | 0.16683 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36125 | 0.36125 | 0.36125 | 0.0 | 0.43 Other | | 0.0409 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606276 ave 606276 max 606276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606276 Ave neighs/atom = 151.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880502125292, Press = 0.244228740705531 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -13713.488 -13713.488 -13886.204 -13886.204 334.12997 334.12997 47248.341 47248.341 -709.41678 -709.41678 217000 -13720.295 -13720.295 -13890.097 -13890.097 328.4941 328.4941 47226.049 47226.049 -628.10265 -628.10265 Loop time of 81.9029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.751 hours/ns, 12.210 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 | 81.512 | 81.512 | 81.512 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069762 | 0.069762 | 0.069762 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24071 | 0.24071 | 0.24071 | 0.0 | 0.29 Other | | 0.08085 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607024 ave 607024 max 607024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607024 Ave neighs/atom = 151.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879090155995, Press = 0.0736058735396594 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -13720.295 -13720.295 -13890.097 -13890.097 328.4941 328.4941 47226.049 47226.049 -628.10265 -628.10265 218000 -13714.201 -13714.201 -13887.993 -13887.993 336.21105 336.21105 47233.086 47233.086 -468.30775 -468.30775 Loop time of 80.509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.364 hours/ns, 12.421 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.912 | 79.912 | 79.912 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1933 | 0.1933 | 0.1933 | 0.0 | 0.24 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.36237 | 0.36237 | 0.36237 | 0.0 | 0.45 Other | | 0.04119 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607536 ave 607536 max 607536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607536 Ave neighs/atom = 151.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874468211325, Press = 0.028661401443711 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -13714.201 -13714.201 -13887.993 -13887.993 336.21105 336.21105 47233.086 47233.086 -468.30775 -468.30775 219000 -13717.279 -13717.279 -13890.613 -13890.613 335.32544 335.32544 47209.45 47209.45 -145.1859 -145.1859 Loop time of 95.6416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.567 hours/ns, 10.456 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.953 | 94.953 | 94.953 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15371 | 0.15371 | 0.15371 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47318 | 0.47318 | 0.47318 | 0.0 | 0.49 Other | | 0.06152 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607000 ave 607000 max 607000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607000 Ave neighs/atom = 151.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87405644555, Press = 0.0129274646906529 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -13717.279 -13717.279 -13890.613 -13890.613 335.32544 335.32544 47209.45 47209.45 -145.1859 -145.1859 220000 -13716.313 -13716.313 -13887.951 -13887.951 332.04531 332.04531 47209.455 47209.455 174.02351 174.02351 Loop time of 99.0893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.525 hours/ns, 10.092 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.341 | 98.341 | 98.341 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17333 | 0.17333 | 0.17333 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.53255 | 0.53255 | 0.53255 | 0.0 | 0.54 Other | | 0.04208 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607912 ave 607912 max 607912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607912 Ave neighs/atom = 151.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873425119382, Press = 0.0849405552723417 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -13716.313 -13716.313 -13887.951 -13887.951 332.04531 332.04531 47209.455 47209.455 174.02351 174.02351 221000 -13718.233 -13718.233 -13892.295 -13892.295 336.73452 336.73452 47167.132 47167.132 820.41144 820.41144 Loop time of 95.5008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.905 ns/day, 26.528 hours/ns, 10.471 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.125 | 95.125 | 95.125 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072664 | 0.072664 | 0.072664 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28161 | 0.28161 | 0.28161 | 0.0 | 0.29 Other | | 0.02109 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607636 ave 607636 max 607636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607636 Ave neighs/atom = 151.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876710643665, Press = 0.200811860735407 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -13718.233 -13718.233 -13892.295 -13892.295 336.73452 336.73452 47167.132 47167.132 820.41144 820.41144 222000 -13722.217 -13722.217 -13892.769 -13892.769 329.94422 329.94422 47137.458 47137.458 1507.1414 1507.1414 Loop time of 94.3904 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.220 hours/ns, 10.594 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.652 | 93.652 | 93.652 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23347 | 0.23347 | 0.23347 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44377 | 0.44377 | 0.44377 | 0.0 | 0.47 Other | | 0.06137 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608430 ave 608430 max 608430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608430 Ave neighs/atom = 152.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872913828997, Press = 0.143496009206603 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -13722.217 -13722.217 -13892.769 -13892.769 329.94422 329.94422 47137.458 47137.458 1507.1414 1507.1414 223000 -13718.743 -13718.743 -13890.136 -13890.136 331.57111 331.57111 47170.464 47170.464 987.11451 987.11451 Loop time of 81.1533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.543 hours/ns, 12.322 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.758 | 80.758 | 80.758 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092969 | 0.092969 | 0.092969 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28163 | 0.28163 | 0.28163 | 0.0 | 0.35 Other | | 0.02115 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609378 ave 609378 max 609378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609378 Ave neighs/atom = 152.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872686697007, Press = 0.00193636625179917 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -13718.743 -13718.743 -13890.136 -13890.136 331.57111 331.57111 47170.464 47170.464 987.11451 987.11451 224000 -13711.883 -13711.883 -13889.361 -13889.361 343.34264 343.34264 47191.56 47191.56 607.09173 607.09173 Loop time of 82.4711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.909 hours/ns, 12.125 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.738 | 81.738 | 81.738 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.5398 | 0.5398 | 0.5398 | 0.0 | 0.65 Other | | 0.04088 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608402 ave 608402 max 608402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608402 Ave neighs/atom = 152.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877118498683, Press = 0.0164405609929707 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -13711.883 -13711.883 -13889.361 -13889.361 343.34264 343.34264 47191.56 47191.56 607.09173 607.09173 225000 -13717.141 -13717.141 -13889.531 -13889.531 333.50032 333.50032 47215.722 47215.722 -238.2299 -238.2299 Loop time of 78.4105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.781 hours/ns, 12.753 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.899 | 77.899 | 77.899 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35753 | 0.35753 | 0.35753 | 0.0 | 0.46 Other | | 0.04092 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607960 ave 607960 max 607960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607960 Ave neighs/atom = 151.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88678667653, Press = -0.0257964926309695 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -13717.141 -13717.141 -13889.531 -13889.531 333.50032 333.50032 47215.722 47215.722 -238.2299 -238.2299 226000 -13718.265 -13718.265 -13890.048 -13890.048 332.32524 332.32524 47216.047 47216.047 -342.87597 -342.87597 Loop time of 74.6781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.744 hours/ns, 13.391 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 | 74.143 | 74.143 | 74.143 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13292 | 0.13292 | 0.13292 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34092 | 0.34092 | 0.34092 | 0.0 | 0.46 Other | | 0.06095 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607720 ave 607720 max 607720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607720 Ave neighs/atom = 151.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885599354321, Press = -0.0919719707509844 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -13718.265 -13718.265 -13890.048 -13890.048 332.32524 332.32524 47216.047 47216.047 -342.87597 -342.87597 227000 -13716.088 -13716.088 -13890.388 -13890.388 337.19644 337.19644 47225.466 47225.466 -447.59997 -447.59997 Loop time of 74.5532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.709 hours/ns, 13.413 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 | 74.017 | 74.017 | 74.017 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092693 | 0.092693 | 0.092693 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4223 | 0.4223 | 0.4223 | 0.0 | 0.57 Other | | 0.02107 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607092 ave 607092 max 607092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607092 Ave neighs/atom = 151.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890999643735, Press = -0.131190752628313 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -13716.088 -13716.088 -13890.388 -13890.388 337.19644 337.19644 47225.466 47225.466 -447.59997 -447.59997 228000 -13711.475 -13711.475 -13884.657 -13884.657 335.03345 335.03345 47242.385 47242.385 -257.54064 -257.54064 Loop time of 74.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.806 hours/ns, 13.351 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 | 74.476 | 74.476 | 74.476 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27185 | 0.27185 | 0.27185 | 0.0 | 0.36 Other | | 0.02118 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607248 ave 607248 max 607248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607248 Ave neighs/atom = 151.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89369280415, Press = 0.0331995257721778 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -13711.475 -13711.475 -13884.657 -13884.657 335.03345 335.03345 47242.385 47242.385 -257.54064 -257.54064 229000 -13718.658 -13718.658 -13890.862 -13890.862 333.1403 333.1403 47198.009 47198.009 108.71629 108.71629 Loop time of 88.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.458 hours/ns, 11.357 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.464 | 87.464 | 87.464 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41262 | 0.41262 | 0.41262 | 0.0 | 0.47 Other | | 0.06126 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606994 ave 606994 max 606994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606994 Ave neighs/atom = 151.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903679121859, Press = 0.171806606958979 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -13718.658 -13718.658 -13890.862 -13890.862 333.1403 333.1403 47198.009 47198.009 108.71629 108.71629 230000 -13712.452 -13712.452 -13888.961 -13888.961 341.46722 341.46722 47192.831 47192.831 562.38677 562.38677 Loop time of 88.5221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.589 hours/ns, 11.297 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.911 | 87.911 | 87.911 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19409 | 0.19409 | 0.19409 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39585 | 0.39585 | 0.39585 | 0.0 | 0.45 Other | | 0.02109 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608200 ave 608200 max 608200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608200 Ave neighs/atom = 152.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907820976874, Press = 0.148159215085262 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -13712.452 -13712.452 -13888.961 -13888.961 341.46722 341.46722 47192.831 47192.831 562.38677 562.38677 231000 -13719.045 -13719.045 -13892.455 -13892.455 335.47399 335.47399 47144.683 47144.683 1414.4531 1414.4531 Loop time of 95.5435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.540 hours/ns, 10.466 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.953 | 94.953 | 94.953 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43549 | 0.43549 | 0.43549 | 0.0 | 0.46 Other | | 0.04115 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608092 ave 608092 max 608092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608092 Ave neighs/atom = 152.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911792602047, Press = 0.0322498136924181 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -13719.045 -13719.045 -13892.455 -13892.455 335.47399 335.47399 47144.683 47144.683 1414.4531 1414.4531 232000 -13711.221 -13711.221 -13885.254 -13885.254 336.67888 336.67888 47160.366 47160.366 1884.7684 1884.7684 Loop time of 99.8348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.732 hours/ns, 10.017 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.21 | 99.21 | 99.21 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10377 | 0.10377 | 0.10377 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.45933 | 0.45933 | 0.45933 | 0.0 | 0.46 Other | | 0.06128 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609172 ave 609172 max 609172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609172 Ave neighs/atom = 152.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91765823141, Press = 0.0807553645987336 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -13711.221 -13711.221 -13885.254 -13885.254 336.67888 336.67888 47160.366 47160.366 1884.7684 1884.7684 233000 -13719.327 -13719.327 -13892.265 -13892.265 334.56071 334.56071 47097.481 47097.481 2759.0734 2759.0734 Loop time of 105.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.375 hours/ns, 9.456 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105 | 105 | 105 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21304 | 0.21304 | 0.21304 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49354 | 0.49354 | 0.49354 | 0.0 | 0.47 Other | | 0.04109 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608968 ave 608968 max 608968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608968 Ave neighs/atom = 152.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923577364859, Press = 0.0406445583789209 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -13719.327 -13719.327 -13892.265 -13892.265 334.56071 334.56071 47097.481 47097.481 2759.0734 2759.0734 234000 -13718.154 -13718.154 -13891.969 -13891.969 336.25758 336.25758 47141.684 47141.684 1602.5256 1602.5256 Loop time of 99.4295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.619 hours/ns, 10.057 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.81 | 98.81 | 98.81 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1234 | 0.1234 | 0.1234 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47477 | 0.47477 | 0.47477 | 0.0 | 0.48 Other | | 0.02094 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610318 ave 610318 max 610318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610318 Ave neighs/atom = 152.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924437091786, Press = -0.135807862009789 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -13718.154 -13718.154 -13891.969 -13891.969 336.25758 336.25758 47141.684 47141.684 1602.5256 1602.5256 235000 -13717.476 -13717.476 -13892.066 -13892.066 337.75612 337.75612 47154.637 47154.637 1164.2044 1164.2044 Loop time of 94.9105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.364 hours/ns, 10.536 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.344 | 94.344 | 94.344 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073121 | 0.073121 | 0.073121 | 0.0 | 0.08 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.43226 | 0.43226 | 0.43226 | 0.0 | 0.46 Other | | 0.06132 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609118 ave 609118 max 609118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609118 Ave neighs/atom = 152.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914807769259, Press = -0.151517099614404 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -13717.476 -13717.476 -13892.066 -13892.066 337.75612 337.75612 47154.637 47154.637 1164.2044 1164.2044 236000 -13714.924 -13714.924 -13890.272 -13890.272 339.22287 339.22287 47191.642 47191.642 419.54133 419.54133 Loop time of 94.8283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.341 hours/ns, 10.545 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.245 | 94.245 | 94.245 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41725 | 0.41725 | 0.41725 | 0.0 | 0.44 Other | | 0.05324 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608874 ave 608874 max 608874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608874 Ave neighs/atom = 152.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917045741708, Press = -0.169888687591411 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -13714.924 -13714.924 -13890.272 -13890.272 339.22287 339.22287 47191.642 47191.642 419.54133 419.54133 237000 -13720.905 -13720.905 -13892.097 -13892.097 331.1821 331.1821 47182.508 47182.508 347.85624 347.85624 Loop time of 93.8233 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.062 hours/ns, 10.658 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.121 | 93.121 | 93.121 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093421 | 0.093421 | 0.093421 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52749 | 0.52749 | 0.52749 | 0.0 | 0.56 Other | | 0.0814 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608158 ave 608158 max 608158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608158 Ave neighs/atom = 152.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916953289543, Press = -0.194155598609934 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -13720.905 -13720.905 -13892.097 -13892.097 331.1821 331.1821 47182.508 47182.508 347.85624 347.85624 238000 -13712.787 -13712.787 -13888.777 -13888.777 340.46394 340.46394 47206.323 47206.323 196.62149 196.62149 Loop time of 104.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.915 hours/ns, 9.607 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.58 | 103.58 | 103.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092875 | 0.092875 | 0.092875 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37654 | 0.37654 | 0.37654 | 0.0 | 0.36 Other | | 0.04104 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608600 ave 608600 max 608600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608600 Ave neighs/atom = 152.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915235062039, Press = -0.231063704466 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -13712.787 -13712.787 -13888.777 -13888.777 340.46394 340.46394 47206.323 47206.323 196.62149 196.62149 239000 -13719.561 -13719.561 -13889.133 -13889.133 328.04857 328.04857 47225.813 47225.813 -509.43585 -509.43585 Loop time of 101.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.140 hours/ns, 9.871 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.7 | 100.7 | 100.7 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13301 | 0.13301 | 0.13301 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.393 | 0.393 | 0.393 | 0.0 | 0.39 Other | | 0.08128 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607784 ave 607784 max 607784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607784 Ave neighs/atom = 151.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922973164862, Press = -0.32821403836795 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -13719.561 -13719.561 -13889.133 -13889.133 328.04857 328.04857 47225.813 47225.813 -509.43585 -509.43585 240000 -13714.377 -13714.377 -13886.923 -13886.923 333.80225 333.80225 47277.741 47277.741 -1554.4511 -1554.4511 Loop time of 100.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.002 hours/ns, 9.920 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.16 | 100.16 | 100.16 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25705 | 0.25705 | 0.25705 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37282 | 0.37282 | 0.37282 | 0.0 | 0.37 Other | | 0.02189 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607458 ave 607458 max 607458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607458 Ave neighs/atom = 151.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928017953119, Press = -0.271201778356498 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -13714.377 -13714.377 -13886.923 -13886.923 333.80225 333.80225 47277.741 47277.741 -1554.4511 -1554.4511 241000 -13721.473 -13721.473 -13893.427 -13893.427 332.65641 332.65641 47235.504 47235.504 -1268.6375 -1268.6375 Loop time of 98.8104 on 1 procs for 1000 steps with 4000 atoms Performance: 0.874 ns/day, 27.447 hours/ns, 10.120 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.185 | 98.185 | 98.185 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40142 | 0.40142 | 0.40142 | 0.0 | 0.41 Other | | 0.1119 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606424 ave 606424 max 606424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606424 Ave neighs/atom = 151.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930396618329, Press = -0.160618235639794 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -13721.473 -13721.473 -13893.427 -13893.427 332.65641 332.65641 47235.504 47235.504 -1268.6375 -1268.6375 242000 -13716.298 -13716.298 -13884.599 -13884.599 325.59095 325.59095 47228.23 47228.23 -11.149294 -11.149294 Loop time of 91.1585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.322 hours/ns, 10.970 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.524 | 90.524 | 90.524 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093237 | 0.093237 | 0.093237 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43287 | 0.43287 | 0.43287 | 0.0 | 0.47 Other | | 0.1081 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606888 ave 606888 max 606888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606888 Ave neighs/atom = 151.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931237998135, Press = -0.0460382643409773 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -13716.298 -13716.298 -13884.599 -13884.599 325.59095 325.59095 47228.23 47228.23 -11.149294 -11.149294 243000 -13719.529 -13719.529 -13890.094 -13890.094 329.96989 329.96989 47214.464 47214.464 -277.54908 -277.54908 Loop time of 81.0633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.518 hours/ns, 12.336 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.568 | 80.568 | 80.568 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092503 | 0.092503 | 0.092503 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38171 | 0.38171 | 0.38171 | 0.0 | 0.47 Other | | 0.02127 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607738 ave 607738 max 607738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607738 Ave neighs/atom = 151.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929806463576, Press = -0.0955543280861435 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -13719.529 -13719.529 -13890.094 -13890.094 329.96989 329.96989 47214.464 47214.464 -277.54908 -277.54908 244000 -13717.285 -13717.285 -13887.596 -13887.596 329.47736 329.47736 47249.624 47249.624 -900.66059 -900.66059 Loop time of 83.2191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.116 hours/ns, 12.016 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.749 | 82.749 | 82.749 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075619 | 0.075619 | 0.075619 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32244 | 0.32244 | 0.32244 | 0.0 | 0.39 Other | | 0.07174 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607810 ave 607810 max 607810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607810 Ave neighs/atom = 151.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922441059679, Press = 0.031366776963918 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -13717.285 -13717.285 -13887.596 -13887.596 329.47736 329.47736 47249.624 47249.624 -900.66059 -900.66059 245000 -13716.67 -13716.67 -13890.122 -13890.122 335.5535 335.5535 47285.932 47285.932 -2222.993 -2222.993 Loop time of 76.6114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.281 hours/ns, 13.053 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.125 | 76.125 | 76.125 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072773 | 0.072773 | 0.072773 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39218 | 0.39218 | 0.39218 | 0.0 | 0.51 Other | | 0.02111 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606796 ave 606796 max 606796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606796 Ave neighs/atom = 151.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927902857488, Press = 0.0854156038412084 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -13716.67 -13716.67 -13890.122 -13890.122 335.5535 335.5535 47285.932 47285.932 -2222.993 -2222.993 246000 -13715.136 -13715.136 -13887.852 -13887.852 334.13157 334.13157 47271.978 47271.978 -1516.1124 -1516.1124 Loop time of 71.4431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.845 hours/ns, 13.997 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.087 | 71.087 | 71.087 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072434 | 0.072434 | 0.072434 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26246 | 0.26246 | 0.26246 | 0.0 | 0.37 Other | | 0.02115 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605646 ave 605646 max 605646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605646 Ave neighs/atom = 151.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932659911245, Press = 0.200367206748189 Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -13715.136 -13715.136 -13887.852 -13887.852 334.13157 334.13157 47271.978 47271.978 -1516.1124 -1516.1124 247000 -13711.832 -13711.832 -13885.859 -13885.859 336.66768 336.66768 47255.858 47255.858 -810.98031 -810.98031 Loop time of 74.1754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.604 hours/ns, 13.482 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.659 | 73.659 | 73.659 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.15 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.34171 | 0.34171 | 0.34171 | 0.0 | 0.46 Other | | 0.06115 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606194 ave 606194 max 606194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606194 Ave neighs/atom = 151.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940969223621, Press = 0.0808509239802461 Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -13711.832 -13711.832 -13885.859 -13885.859 336.66768 336.66768 47255.858 47255.858 -810.98031 -810.98031 248000 -13716.508 -13716.508 -13890.192 -13890.192 336.00213 336.00213 47220.185 47220.185 -378.02761 -378.02761 Loop time of 67.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.776 hours/ns, 14.794 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 | 67.078 | 67.078 | 67.078 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32125 | 0.32125 | 0.32125 | 0.0 | 0.48 Other | | 0.08138 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606832 ave 606832 max 606832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606832 Ave neighs/atom = 151.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940619722627, Press = 0.0722946344486768 Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -13716.508 -13716.508 -13890.192 -13890.192 336.00213 336.00213 47220.185 47220.185 -378.02761 -378.02761 249000 -13719 -13719 -13888.75 -13888.75 328.39193 328.39193 47209.498 47209.498 10.138392 10.138392 Loop time of 68.0792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.911 hours/ns, 14.689 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.743 | 67.743 | 67.743 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092754 | 0.092754 | 0.092754 | 0.0 | 0.14 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.22178 | 0.22178 | 0.22178 | 0.0 | 0.33 Other | | 0.02127 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607200 ave 607200 max 607200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607200 Ave neighs/atom = 151.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941576034892, Press = 0.064067419277079 Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -13719 -13719 -13888.75 -13888.75 328.39193 328.39193 47209.498 47209.498 10.138392 10.138392 250000 -13719.498 -13719.498 -13889.97 -13889.97 329.78939 329.78939 47199.368 47199.368 200.62118 200.62118 Loop time of 82.5657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.935 hours/ns, 12.112 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.191 | 82.191 | 82.191 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072864 | 0.072864 | 0.072864 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26022 | 0.26022 | 0.26022 | 0.0 | 0.32 Other | | 0.04112 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607840 ave 607840 max 607840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607840 Ave neighs/atom = 151.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932326192136, Press = 0.161589817981576 Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -13719.498 -13719.498 -13889.97 -13889.97 329.78939 329.78939 47199.368 47199.368 200.62118 200.62118 251000 -13718.424 -13718.424 -13888.029 -13888.029 328.11176 328.11176 47188.372 47188.372 674.46878 674.46878 Loop time of 84.8211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.561 hours/ns, 11.790 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.316 | 84.316 | 84.316 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12277 | 0.12277 | 0.12277 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34131 | 0.34131 | 0.34131 | 0.0 | 0.40 Other | | 0.04118 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607664 ave 607664 max 607664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607664 Ave neighs/atom = 151.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937589383176, Press = 0.221927871203646 Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -13718.424 -13718.424 -13888.029 -13888.029 328.11176 328.11176 47188.372 47188.372 674.46878 674.46878 252000 -13711.563 -13711.563 -13885.699 -13885.699 336.87901 336.87901 47224.057 47224.057 102.63636 102.63636 Loop time of 82.2636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.851 hours/ns, 12.156 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.779 | 81.779 | 81.779 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34063 | 0.34063 | 0.34063 | 0.0 | 0.41 Other | | 0.02099 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608208 ave 608208 max 608208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608208 Ave neighs/atom = 152.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937663931155, Press = 0.191484715705093 Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -13711.563 -13711.563 -13885.699 -13885.699 336.87901 336.87901 47224.057 47224.057 102.63636 102.63636 253000 -13720.605 -13720.605 -13891.666 -13891.666 330.92779 330.92779 47175.858 47175.858 583.14289 583.14289 Loop time of 82.7559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.988 hours/ns, 12.084 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.306 | 82.306 | 82.306 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072792 | 0.072792 | 0.072792 | 0.0 | 0.09 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.33571 | 0.33571 | 0.33571 | 0.0 | 0.41 Other | | 0.04108 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607796 ave 607796 max 607796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607796 Ave neighs/atom = 151.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943237716458, Press = 0.0928102641938958 Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -13720.605 -13720.605 -13891.666 -13891.666 330.92779 330.92779 47175.858 47175.858 583.14289 583.14289 254000 -13720.621 -13720.621 -13892.513 -13892.513 332.53522 332.53522 47178.293 47178.293 475.7179 475.7179 Loop time of 93.7722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.048 hours/ns, 10.664 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.216 | 93.216 | 93.216 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13335 | 0.13335 | 0.13335 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32141 | 0.32141 | 0.32141 | 0.0 | 0.34 Other | | 0.101 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608448 ave 608448 max 608448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608448 Ave neighs/atom = 152.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940705239013, Press = -0.0365058001649474 Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -13720.621 -13720.621 -13892.513 -13892.513 332.53522 332.53522 47178.293 47178.293 475.7179 475.7179 255000 -13717.19 -13717.19 -13888.54 -13888.54 331.48827 331.48827 47202.186 47202.186 258.33369 258.33369 Loop time of 101.288 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.136 hours/ns, 9.873 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.71 | 100.71 | 100.71 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073323 | 0.073323 | 0.073323 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46283 | 0.46283 | 0.46283 | 0.0 | 0.46 Other | | 0.04155 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608034 ave 608034 max 608034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608034 Ave neighs/atom = 152.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940852296044, Press = -0.0819632505340741 Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -13717.19 -13717.19 -13888.54 -13888.54 331.48827 331.48827 47202.186 47202.186 258.33369 258.33369 256000 -13716.317 -13716.317 -13885.61 -13885.61 327.50924 327.50924 47203.214 47203.214 599.09465 599.09465 Loop time of 102.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.609 hours/ns, 9.710 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.35 | 102.35 | 102.35 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11356 | 0.11356 | 0.11356 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45068 | 0.45068 | 0.45068 | 0.0 | 0.44 Other | | 0.07579 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607682 ave 607682 max 607682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607682 Ave neighs/atom = 151.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940717034466, Press = -0.0861065957386132 Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -13716.317 -13716.317 -13885.61 -13885.61 327.50924 327.50924 47203.214 47203.214 599.09465 599.09465 257000 -13716.402 -13716.402 -13890.117 -13890.117 336.06294 336.06294 47190.169 47190.169 475.19858 475.19858 Loop time of 107.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.944 hours/ns, 9.277 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.05 | 107.05 | 107.05 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19449 | 0.19449 | 0.19449 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47623 | 0.47623 | 0.47623 | 0.0 | 0.44 Other | | 0.08138 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608392 ave 608392 max 608392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608392 Ave neighs/atom = 152.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9470819166, Press = -0.131168415314275 Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -13716.402 -13716.402 -13890.117 -13890.117 336.06294 336.06294 47190.169 47190.169 475.19858 475.19858 258000 -13717.441 -13717.441 -13890.794 -13890.794 335.36361 335.36361 47171.635 47171.635 875.94974 875.94974 Loop time of 102.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.523 hours/ns, 9.739 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.11 | 102.11 | 102.11 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16317 | 0.16317 | 0.16317 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37286 | 0.37286 | 0.37286 | 0.0 | 0.36 Other | | 0.04171 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607974 ave 607974 max 607974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607974 Ave neighs/atom = 151.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942810572205, Press = -0.109588914784847 Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -13717.441 -13717.441 -13890.794 -13890.794 335.36361 335.36361 47171.635 47171.635 875.94974 875.94974 259000 -13718.093 -13718.093 -13892.948 -13892.948 338.26784 338.26784 47144.818 47144.818 1390.1122 1390.1122 Loop time of 100.215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.837 hours/ns, 9.979 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.647 | 99.647 | 99.647 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40276 | 0.40276 | 0.40276 | 0.0 | 0.40 Other | | 0.04129 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608474 ave 608474 max 608474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608474 Ave neighs/atom = 152.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949681310281, Press = -0.244265132486642 Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -13718.093 -13718.093 -13892.948 -13892.948 338.26784 338.26784 47144.818 47144.818 1390.1122 1390.1122 260000 -13715.331 -13715.331 -13885.661 -13885.661 329.51567 329.51567 47162.804 47162.804 1656.4439 1656.4439 Loop time of 95.6004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.556 hours/ns, 10.460 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.9 | 94.9 | 94.9 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20137 | 0.20137 | 0.20137 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41782 | 0.41782 | 0.41782 | 0.0 | 0.44 Other | | 0.08133 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609084 ave 609084 max 609084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609084 Ave neighs/atom = 152.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.951085083326, Press = -0.211865766417995 Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -13715.331 -13715.331 -13885.661 -13885.661 329.51567 329.51567 47162.804 47162.804 1656.4439 1656.4439 261000 -13720.351 -13720.351 -13889.111 -13889.111 326.47811 326.47811 47185.229 47185.229 627.33922 627.33922 Loop time of 93.0969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.860 hours/ns, 10.742 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.438 | 92.438 | 92.438 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18382 | 0.18382 | 0.18382 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39352 | 0.39352 | 0.39352 | 0.0 | 0.42 Other | | 0.08151 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609174 ave 609174 max 609174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609174 Ave neighs/atom = 152.293 Neighbor list builds = 0 Dangerous builds = 0 47209.6022126764 LAMMPS calculation completed