LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1908297 3.1908297 3.1908297 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.908297 31.908297 31.908297) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 32487.0938338165 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17629.206 -17629.206 -17694.618 -17694.618 253.15 253.15 32487.094 32487.094 2150.5564 2150.5564 1000 -17563.125 -17563.125 -17629.795 -17629.795 258.02191 258.02191 32536.297 32536.297 74.171553 74.171553 Loop time of 118.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.726 ns/day, 33.038 hours/ns, 8.408 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.79 | 118.79 | 118.79 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045991 | 0.045991 | 0.045991 | 0.0 | 0.04 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.086993 | 0.086993 | 0.086993 | 0.0 | 0.07 Other | | 0.0115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17563.125 -17563.125 -17629.795 -17629.795 258.02191 258.02191 32536.297 32536.297 74.171553 74.171553 2000 -17563.046 -17563.046 -17635.875 -17635.875 281.85784 281.85784 32560.709 32560.709 -2686.0799 -2686.0799 Loop time of 121.172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.713 ns/day, 33.659 hours/ns, 8.253 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.03 | 121.03 | 121.03 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025831 | 0.025831 | 0.025831 | 0.0 | 0.02 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.09 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17563.046 -17563.046 -17635.875 -17635.875 281.85784 281.85784 32560.709 32560.709 -2686.0799 -2686.0799 3000 -17563.337 -17563.337 -17633.039 -17633.039 269.75584 269.75584 32511.593 32511.593 2052.2324 2052.2324 Loop time of 114.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.758 hours/ns, 8.747 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.21 | 114.21 | 114.21 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 0.02 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.087183 | 0.087183 | 0.087183 | 0.0 | 0.08 Other | | 0.01144 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17563.337 -17563.337 -17633.039 -17633.039 269.75584 269.75584 32511.593 32511.593 2052.2324 2052.2324 4000 -17562.224 -17562.224 -17629.681 -17629.681 261.06465 261.06465 32543.56 32543.56 -733.33178 -733.33178 Loop time of 119.232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.120 hours/ns, 8.387 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.08 | 119.08 | 119.08 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03292 | 0.03292 | 0.03292 | 0.0 | 0.03 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.10756 | 0.10756 | 0.10756 | 0.0 | 0.09 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17562.224 -17562.224 -17629.681 -17629.681 261.06465 261.06465 32543.56 32543.56 -733.33178 -733.33178 5000 -17564.286 -17564.286 -17632.337 -17632.337 263.36347 263.36347 32499.875 32499.875 2870.1582 2870.1582 Loop time of 117.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.736 ns/day, 32.630 hours/ns, 8.513 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.31 | 117.31 | 117.31 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 0.02 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.1177 | 0.1177 | 0.1177 | 0.0 | 0.10 Other | | 0.01182 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 248.370282868776, Press = -8.41621576307818 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17564.286 -17564.286 -17632.337 -17632.337 263.36347 263.36347 32499.875 32499.875 2870.1582 2870.1582 6000 -17564.007 -17564.007 -17631.126 -17631.126 259.75981 259.75981 32499.025 32499.025 3071.2446 3071.2446 Loop time of 117.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.732 ns/day, 32.777 hours/ns, 8.475 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.87 | 117.87 | 117.87 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02602 | 0.02602 | 0.02602 | 0.0 | 0.02 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.091819 | 0.091819 | 0.091819 | 0.0 | 0.08 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.226613385767, Press = 60.3231019260558 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17564.007 -17564.007 -17631.126 -17631.126 259.75981 259.75981 32499.025 32499.025 3071.2446 3071.2446 7000 -17562.532 -17562.532 -17627.767 -17627.767 252.46598 252.46598 32537.252 32537.252 -188.27926 -188.27926 Loop time of 119.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.720 ns/day, 33.325 hours/ns, 8.335 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.78 | 119.78 | 119.78 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025845 | 0.025845 | 0.025845 | 0.0 | 0.02 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.15503 | 0.15503 | 0.15503 | 0.0 | 0.13 Other | | 0.0114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.094607421946, Press = 31.0139324492226 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17562.532 -17562.532 -17627.767 -17627.767 252.46598 252.46598 32537.252 32537.252 -188.27926 -188.27926 8000 -17563.426 -17563.426 -17632.701 -17632.701 268.10262 268.10262 32542.989 32542.989 -849.7391 -849.7391 Loop time of 120.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.717 ns/day, 33.474 hours/ns, 8.298 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.38 | 120.38 | 120.38 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026122 | 0.026122 | 0.026122 | 0.0 | 0.02 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.092159 | 0.092159 | 0.092159 | 0.0 | 0.08 Other | | 0.01181 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.746901461005, Press = 4.20470893662714 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17563.426 -17563.426 -17632.701 -17632.701 268.10262 268.10262 32542.989 32542.989 -849.7391 -849.7391 9000 -17562.959 -17562.959 -17624.958 -17624.958 239.94458 239.94458 32517.329 32517.329 1795.7231 1795.7231 Loop time of 119.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.724 ns/day, 33.128 hours/ns, 8.385 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.13 | 119.13 | 119.13 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025904 | 0.025904 | 0.025904 | 0.0 | 0.02 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.091374 | 0.091374 | 0.091374 | 0.0 | 0.08 Other | | 0.0133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.613877206947, Press = 18.9724710227688 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17562.959 -17562.959 -17624.958 -17624.958 239.94458 239.94458 32517.329 32517.329 1795.7231 1795.7231 10000 -17560.403 -17560.403 -17631.258 -17631.258 274.21698 274.21698 32547.177 32547.177 -1086.1048 -1086.1048 Loop time of 117.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.735 ns/day, 32.633 hours/ns, 8.512 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.35 | 117.35 | 117.35 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025894 | 0.025894 | 0.025894 | 0.0 | 0.02 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.091881 | 0.091881 | 0.091881 | 0.0 | 0.08 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.77139752571, Press = 9.52517479841713 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17560.403 -17560.403 -17631.258 -17631.258 274.21698 274.21698 32547.177 32547.177 -1086.1048 -1086.1048 11000 -17563.126 -17563.126 -17631.776 -17631.776 265.68386 265.68386 32548.484 32548.484 -1099.3494 -1099.3494 Loop time of 119.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.722 ns/day, 33.236 hours/ns, 8.358 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.52 | 119.52 | 119.52 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026003 | 0.026003 | 0.026003 | 0.0 | 0.02 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.093159 | 0.093159 | 0.093159 | 0.0 | 0.08 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.212378603194, Press = 2.86726102468189 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17563.126 -17563.126 -17631.776 -17631.776 265.68386 265.68386 32548.484 32548.484 -1099.3494 -1099.3494 12000 -17560.909 -17560.909 -17623.701 -17623.701 243.01131 243.01131 32548.381 32548.381 -1000.3139 -1000.3139 Loop time of 122.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.708 ns/day, 33.894 hours/ns, 8.196 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.83 | 121.83 | 121.83 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046362 | 0.046362 | 0.046362 | 0.0 | 0.04 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.1319 | 0.1319 | 0.1319 | 0.0 | 0.11 Other | | 0.01155 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.288992557978, Press = 8.94909678852185 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17560.909 -17560.909 -17623.701 -17623.701 243.01131 243.01131 32548.381 32548.381 -1000.3139 -1000.3139 13000 -17564.018 -17564.018 -17629.851 -17629.851 254.77835 254.77835 32525.409 32525.409 747.98347 747.98347 Loop time of 116.981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.739 ns/day, 32.495 hours/ns, 8.548 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.83 | 116.83 | 116.83 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025745 | 0.025745 | 0.025745 | 0.0 | 0.02 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.091519 | 0.091519 | 0.091519 | 0.0 | 0.08 Other | | 0.03133 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.343081505551, Press = 5.86267387950181 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17564.018 -17564.018 -17629.851 -17629.851 254.77835 254.77835 32525.409 32525.409 747.98347 747.98347 14000 -17563.069 -17563.069 -17623.543 -17623.543 234.04101 234.04101 32544.719 32544.719 -714.4574 -714.4574 Loop time of 120.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.719 ns/day, 33.366 hours/ns, 8.325 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.95 | 119.95 | 119.95 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046097 | 0.046097 | 0.046097 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.11317 | 0.11317 | 0.11317 | 0.0 | 0.09 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.446459377822, Press = 8.24704354367705 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17563.069 -17563.069 -17623.543 -17623.543 234.04101 234.04101 32544.719 32544.719 -714.4574 -714.4574 15000 -17564.725 -17564.725 -17630.375 -17630.375 254.0736 254.0736 32544.966 32544.966 -1201.3283 -1201.3283 Loop time of 118.502 on 1 procs for 1000 steps with 2000 atoms Performance: 0.729 ns/day, 32.917 hours/ns, 8.439 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.35 | 118.35 | 118.35 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025717 | 0.025717 | 0.025717 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11133 | 0.11133 | 0.11133 | 0.0 | 0.09 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.45874230229, Press = 0.647123459795821 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17564.725 -17564.725 -17630.375 -17630.375 254.0736 254.0736 32544.966 32544.966 -1201.3283 -1201.3283 16000 -17559.233 -17559.233 -17632.199 -17632.199 282.38439 282.38439 32514.57 32514.57 1887.6397 1887.6397 Loop time of 116.478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.742 ns/day, 32.355 hours/ns, 8.585 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.33 | 116.33 | 116.33 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026307 | 0.026307 | 0.026307 | 0.0 | 0.02 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.1117 | 0.1117 | 0.1117 | 0.0 | 0.10 Other | | 0.0114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.532550081486, Press = 3.02413677763558 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17559.233 -17559.233 -17632.199 -17632.199 282.38439 282.38439 32514.57 32514.57 1887.6397 1887.6397 17000 -17564.397 -17564.397 -17626.201 -17626.201 239.18995 239.18995 32539.51 32539.51 -361.24242 -361.24242 Loop time of 116.424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.742 ns/day, 32.340 hours/ns, 8.589 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.27 | 116.27 | 116.27 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026139 | 0.026139 | 0.026139 | 0.0 | 0.02 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.10 Other | | 0.01277 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.580856216805, Press = 4.82176550753928 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17564.397 -17564.397 -17626.201 -17626.201 239.18995 239.18995 32539.51 32539.51 -361.24242 -361.24242 18000 -17563.28 -17563.28 -17628.116 -17628.116 250.92239 250.92239 32527.658 32527.658 756.84395 756.84395 Loop time of 117.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.735 ns/day, 32.636 hours/ns, 8.511 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.34 | 117.34 | 117.34 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044267 | 0.044267 | 0.044267 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091476 | 0.091476 | 0.091476 | 0.0 | 0.08 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.633437356509, Press = 5.05266546865385 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17563.28 -17563.28 -17628.116 -17628.116 250.92239 250.92239 32527.658 32527.658 756.84395 756.84395 19000 -17562.491 -17562.491 -17629.337 -17629.337 258.70047 258.70047 32519.776 32519.776 1742.7147 1742.7147 Loop time of 119.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.724 ns/day, 33.152 hours/ns, 8.379 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.16 | 119.16 | 119.16 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026117 | 0.026117 | 0.026117 | 0.0 | 0.02 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.13 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.743138402733, Press = 6.52499372703495 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17562.491 -17562.491 -17629.337 -17629.337 258.70047 258.70047 32519.776 32519.776 1742.7147 1742.7147 20000 -17564.49 -17564.49 -17629.782 -17629.782 252.68658 252.68658 32577.792 32577.792 -3988.703 -3988.703 Loop time of 119.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.724 ns/day, 33.147 hours/ns, 8.380 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.16 | 119.16 | 119.16 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046082 | 0.046082 | 0.046082 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.10 Other | | 0.01153 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.589443931146, Press = 2.43167016777636 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17564.49 -17564.49 -17629.782 -17629.782 252.68658 252.68658 32577.792 32577.792 -3988.703 -3988.703 21000 -17562.555 -17562.555 -17629.65 -17629.65 259.6627 259.6627 32514.406 32514.406 1978.4846 1978.4846 Loop time of 120.204 on 1 procs for 1000 steps with 2000 atoms Performance: 0.719 ns/day, 33.390 hours/ns, 8.319 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.07 | 120.07 | 120.07 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025793 | 0.025793 | 0.025793 | 0.0 | 0.02 Output | 6.78e-05 | 6.78e-05 | 6.78e-05 | 0.0 | 0.00 Modify | 0.092817 | 0.092817 | 0.092817 | 0.0 | 0.08 Other | | 0.01161 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.489267649676, Press = 1.99761922119304 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17562.555 -17562.555 -17629.65 -17629.65 259.6627 259.6627 32514.406 32514.406 1978.4846 1978.4846 22000 -17567.019 -17567.019 -17631.31 -17631.31 248.81465 248.81465 32529.87 32529.87 177.3371 177.3371 Loop time of 126.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.197 hours/ns, 7.892 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.56 | 126.56 | 126.56 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026113 | 0.026113 | 0.026113 | 0.0 | 0.02 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.09 Other | | 0.01146 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375755921876, Press = 2.70980418738429 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17567.019 -17567.019 -17631.31 -17631.31 248.81465 248.81465 32529.87 32529.87 177.3371 177.3371 23000 -17561.831 -17561.831 -17633.341 -17633.341 276.74819 276.74819 32549.779 32549.779 -1323.219 -1323.219 Loop time of 123.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.699 ns/day, 34.342 hours/ns, 8.089 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.4 | 123.4 | 123.4 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026694 | 0.026694 | 0.026694 | 0.0 | 0.02 Output | 3.99e-05 | 3.99e-05 | 3.99e-05 | 0.0 | 0.00 Modify | 0.15728 | 0.15728 | 0.15728 | 0.0 | 0.13 Other | | 0.05152 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.264168699966, Press = 2.46330172004846 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17561.831 -17561.831 -17633.341 -17633.341 276.74819 276.74819 32549.779 32549.779 -1323.219 -1323.219 24000 -17566.241 -17566.241 -17632.334 -17632.334 255.78353 255.78353 32532.35 32532.35 96.320422 96.320422 Loop time of 124.029 on 1 procs for 1000 steps with 2000 atoms Performance: 0.697 ns/day, 34.453 hours/ns, 8.063 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.9 | 123.9 | 123.9 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025739 | 0.025739 | 0.025739 | 0.0 | 0.02 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.091386 | 0.091386 | 0.091386 | 0.0 | 0.07 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.218608100479, Press = 1.4192901777696 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17566.241 -17566.241 -17632.334 -17632.334 255.78353 255.78353 32532.35 32532.35 96.320422 96.320422 25000 -17564.405 -17564.405 -17630.454 -17630.454 255.61907 255.61907 32535.669 32535.669 -164.50723 -164.50723 Loop time of 118.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.727 ns/day, 33.016 hours/ns, 8.413 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.69 | 118.69 | 118.69 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027786 | 0.027786 | 0.027786 | 0.0 | 0.02 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13284 | 0.13284 | 0.13284 | 0.0 | 0.11 Other | | 0.01144 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.213801919527, Press = 2.94336560061303 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17564.405 -17564.405 -17630.454 -17630.454 255.61907 255.61907 32535.669 32535.669 -164.50723 -164.50723 26000 -17562.225 -17562.225 -17629.078 -17629.078 258.72818 258.72818 32548.092 32548.092 -1144.1677 -1144.1677 Loop time of 121.145 on 1 procs for 1000 steps with 2000 atoms Performance: 0.713 ns/day, 33.651 hours/ns, 8.255 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.95 | 120.95 | 120.95 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047467 | 0.047467 | 0.047467 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11151 | 0.11151 | 0.11151 | 0.0 | 0.09 Other | | 0.03153 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.248384312677, Press = 0.557599811059336 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17562.225 -17562.225 -17629.078 -17629.078 258.72818 258.72818 32548.092 32548.092 -1144.1677 -1144.1677 27000 -17565.129 -17565.129 -17630.467 -17630.467 252.86567 252.86567 32514.345 32514.345 1901.2445 1901.2445 Loop time of 120.841 on 1 procs for 1000 steps with 2000 atoms Performance: 0.715 ns/day, 33.567 hours/ns, 8.275 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.69 | 120.69 | 120.69 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025912 | 0.025912 | 0.025912 | 0.0 | 0.02 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.11125 | 0.11125 | 0.11125 | 0.0 | 0.09 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.223153187843, Press = 4.0312903748096 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17565.129 -17565.129 -17630.467 -17630.467 252.86567 252.86567 32514.345 32514.345 1901.2445 1901.2445 28000 -17563.703 -17563.703 -17628.942 -17628.942 252.4823 252.4823 32571.217 32571.217 -3420.8888 -3420.8888 Loop time of 118.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.729 ns/day, 32.924 hours/ns, 8.437 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.4 | 118.4 | 118.4 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 0.02 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.090861 | 0.090861 | 0.090861 | 0.0 | 0.08 Other | | 0.01134 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.259876652528, Press = 1.91283233936427 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17563.703 -17563.703 -17628.942 -17628.942 252.4823 252.4823 32571.217 32571.217 -3420.8888 -3420.8888 29000 -17564.144 -17564.144 -17629.67 -17629.67 253.59215 253.59215 32511.757 32511.757 1954.4085 1954.4085 Loop time of 121.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.710 ns/day, 33.804 hours/ns, 8.217 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.52 | 121.52 | 121.52 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025989 | 0.025989 | 0.025989 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.13635 | 0.13635 | 0.13635 | 0.0 | 0.11 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.289029059727, Press = 1.33125975927348 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17564.144 -17564.144 -17629.67 -17629.67 253.59215 253.59215 32511.757 32511.757 1954.4085 1954.4085 30000 -17561.823 -17561.823 -17628.049 -17628.049 256.30342 256.30342 32546.817 32546.817 -811.2157 -811.2157 Loop time of 121.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.712 ns/day, 33.686 hours/ns, 8.246 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.12 | 121.12 | 121.12 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025938 | 0.025938 | 0.025938 | 0.0 | 0.02 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.09 Other | | 0.01137 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.333733604231, Press = 3.35245176165721 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17561.823 -17561.823 -17628.049 -17628.049 256.30342 256.30342 32546.817 32546.817 -811.2157 -811.2157 31000 -17563.253 -17563.253 -17629.075 -17629.075 254.73684 254.73684 32542.002 32542.002 -767.30648 -767.30648 Loop time of 121.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.710 ns/day, 33.800 hours/ns, 8.218 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.53 | 121.53 | 121.53 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046051 | 0.046051 | 0.046051 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.091495 | 0.091495 | 0.091495 | 0.0 | 0.08 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370324111562, Press = 0.713071607710872 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17563.253 -17563.253 -17629.075 -17629.075 254.73684 254.73684 32542.002 32542.002 -767.30648 -767.30648 32000 -17564.185 -17564.185 -17626.575 -17626.575 241.45461 241.45461 32524.243 32524.243 1182.2818 1182.2818 Loop time of 118.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.727 ns/day, 32.999 hours/ns, 8.418 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.66 | 118.66 | 118.66 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027154 | 0.027154 | 0.027154 | 0.0 | 0.02 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.094455 | 0.094455 | 0.094455 | 0.0 | 0.08 Other | | 0.01823 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384803762161, Press = 2.37950401935694 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17564.185 -17564.185 -17626.575 -17626.575 241.45461 241.45461 32524.243 32524.243 1182.2818 1182.2818 33000 -17561.481 -17561.481 -17627.193 -17627.193 254.31148 254.31148 32563.68 32563.68 -2553.4607 -2553.4607 Loop time of 132.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.902 hours/ns, 7.527 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.66 | 132.66 | 132.66 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025574 | 0.025574 | 0.025574 | 0.0 | 0.02 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13097 | 0.13097 | 0.13097 | 0.0 | 0.10 Other | | 0.03135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.318956281213, Press = 0.777682748792243 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17561.481 -17561.481 -17627.193 -17627.193 254.31148 254.31148 32563.68 32563.68 -2553.4607 -2553.4607 34000 -17562.8 -17562.8 -17630.874 -17630.874 263.45076 263.45076 32524.457 32524.457 959.75992 959.75992 Loop time of 154.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.784 hours/ns, 6.493 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.78 | 153.78 | 153.78 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025887 | 0.025887 | 0.025887 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.10 Other | | 0.05157 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.306929527781, Press = 1.01851420582444 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avgmax) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17540.657 -17540.657 -17618.671 -17618.671 301.92259 301.92259 32541.795 32541.795 568.03602 568.03602 35000 -17544.4 -17544.4 -17616.997 -17616.997 280.9611 280.9611 32544.865 32544.865 348.26698 348.26698 Loop time of 171.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.505 ns/day, 47.560 hours/ns, 5.841 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.03 | 171.03 | 171.03 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046786 | 0.046786 | 0.046786 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.11119 | 0.11119 | 0.11119 | 0.0 | 0.06 Other | | 0.03124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837260793258, Press = 1.15576633591931 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17544.4 -17544.4 -17616.997 -17616.997 280.9611 280.9611 32544.865 32544.865 348.26698 348.26698 36000 -17541.617 -17541.617 -17618.214 -17618.214 296.4382 296.4382 32553.807 32553.807 -562.15129 -562.15129 Loop time of 161.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.535 ns/day, 44.873 hours/ns, 6.190 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.37 | 161.37 | 161.37 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026334 | 0.026334 | 0.026334 | 0.0 | 0.02 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.13326 | 0.13326 | 0.13326 | 0.0 | 0.08 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78766880537, Press = 0.0261644432289216 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17541.617 -17541.617 -17618.214 -17618.214 296.4382 296.4382 32553.807 32553.807 -562.15129 -562.15129 37000 -17543.007 -17543.007 -17619.488 -17619.488 295.98899 295.98899 32602.226 32602.226 -5007.6297 -5007.6297 Loop time of 141.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.609 ns/day, 39.441 hours/ns, 7.043 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.84 | 141.84 | 141.84 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027857 | 0.027857 | 0.027857 | 0.0 | 0.02 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11109 | 0.11109 | 0.11109 | 0.0 | 0.08 Other | | 0.01143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818084061453, Press = 1.4941157626381 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17543.007 -17543.007 -17619.488 -17619.488 295.98899 295.98899 32602.226 32602.226 -5007.6297 -5007.6297 38000 -17540.516 -17540.516 -17618.623 -17618.623 302.28191 302.28191 32518.252 32518.252 2849.5778 2849.5778 Loop time of 144.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.202 hours/ns, 6.910 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 | 144.56 | 144.56 | 144.56 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026421 | 0.026421 | 0.026421 | 0.0 | 0.02 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13147 | 0.13147 | 0.13147 | 0.0 | 0.09 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790993624738, Press = 1.80835040972062 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17540.516 -17540.516 -17618.623 -17618.623 302.28191 302.28191 32518.252 32518.252 2849.5778 2849.5778 39000 -17544.639 -17544.639 -17617.998 -17617.998 283.90718 283.90718 32552.273 32552.273 -387.30099 -387.30099 Loop time of 141.968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.609 ns/day, 39.435 hours/ns, 7.044 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.82 | 141.82 | 141.82 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046576 | 0.046576 | 0.046576 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090803 | 0.090803 | 0.090803 | 0.0 | 0.06 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.726507252437, Press = 0.235894469780567 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17544.639 -17544.639 -17617.998 -17617.998 283.90718 283.90718 32552.273 32552.273 -387.30099 -387.30099 40000 -17541.997 -17541.997 -17617.656 -17617.656 292.80715 292.80715 32567.679 32567.679 -1725.3684 -1725.3684 Loop time of 142.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.608 ns/day, 39.467 hours/ns, 7.038 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.79 | 141.79 | 141.79 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046215 | 0.046215 | 0.046215 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.21116 | 0.21116 | 0.21116 | 0.0 | 0.15 Other | | 0.03156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731191251944, Press = 1.58637151262046 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17541.997 -17541.997 -17617.656 -17617.656 292.80715 292.80715 32567.679 32567.679 -1725.3684 -1725.3684 41000 -17541.706 -17541.706 -17616.996 -17616.996 291.37825 291.37825 32522.43 32522.43 2397.0208 2397.0208 Loop time of 129.109 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.864 hours/ns, 7.745 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.92 | 128.92 | 128.92 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 0.02 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.12 Other | | 0.01144 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744072875916, Press = 1.53613416687377 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17541.706 -17541.706 -17616.996 -17616.996 291.37825 291.37825 32522.43 32522.43 2397.0208 2397.0208 42000 -17541.768 -17541.768 -17619.032 -17619.032 299.01975 299.01975 32599.737 32599.737 -4769.4276 -4769.4276 Loop time of 112.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.351 hours/ns, 8.860 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.74 | 112.74 | 112.74 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 0.02 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.091384 | 0.091384 | 0.091384 | 0.0 | 0.08 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.722764668451, Press = -0.181005321218597 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17541.768 -17541.768 -17619.032 -17619.032 299.01975 299.01975 32599.737 32599.737 -4769.4276 -4769.4276 43000 -17544.986 -17544.986 -17616.861 -17616.861 278.16536 278.16536 32546.874 32546.874 -27.949006 -27.949006 Loop time of 115.239 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.011 hours/ns, 8.678 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.11 | 115.11 | 115.11 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025972 | 0.025972 | 0.025972 | 0.0 | 0.02 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.092165 | 0.092165 | 0.092165 | 0.0 | 0.08 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.709974398614, Press = 2.67103657159334 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17544.986 -17544.986 -17616.861 -17616.861 278.16536 278.16536 32546.874 32546.874 -27.949006 -27.949006 44000 -17541.439 -17541.439 -17619.222 -17619.222 301.03068 301.03068 32542.257 32542.257 526.43328 526.43328 Loop time of 113.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.653 hours/ns, 8.776 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.82 | 113.82 | 113.82 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026196 | 0.026196 | 0.026196 | 0.0 | 0.02 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.091425 | 0.091425 | 0.091425 | 0.0 | 0.08 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.682102133248, Press = 1.09939547753873 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17541.439 -17541.439 -17619.222 -17619.222 301.03068 301.03068 32542.257 32542.257 526.43328 526.43328 45000 -17544.454 -17544.454 -17617.53 -17617.53 282.81326 282.81326 32552.913 32552.913 -520.07704 -520.07704 Loop time of 117.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.736 ns/day, 32.608 hours/ns, 8.519 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.22 | 117.22 | 117.22 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026422 | 0.026422 | 0.026422 | 0.0 | 0.02 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.13233 | 0.13233 | 0.13233 | 0.0 | 0.11 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.658928875633, Press = 0.279027546757339 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17544.454 -17544.454 -17617.53 -17617.53 282.81326 282.81326 32552.913 32552.913 -520.07704 -520.07704 46000 -17541.234 -17541.234 -17615.661 -17615.661 288.03929 288.03929 32549.917 32549.917 -64.335091 -64.335091 Loop time of 117.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.734 ns/day, 32.687 hours/ns, 8.498 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.55 | 117.55 | 117.55 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 0.02 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.091601 | 0.091601 | 0.091601 | 0.0 | 0.08 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.633187186515, Press = 1.90386760536057 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17541.234 -17541.234 -17615.661 -17615.661 288.03929 288.03929 32549.917 32549.917 -64.335091 -64.335091 47000 -17540.895 -17540.895 -17617.806 -17617.806 297.65353 297.65353 32526.913 32526.913 2028.975 2028.975 Loop time of 115.203 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.001 hours/ns, 8.680 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.05 | 115.05 | 115.05 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026612 | 0.026612 | 0.026612 | 0.0 | 0.02 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.11203 | 0.11203 | 0.11203 | 0.0 | 0.10 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.655845033004, Press = -0.177223784534281 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17540.895 -17540.895 -17617.806 -17617.806 297.65353 297.65353 32526.913 32526.913 2028.975 2028.975 48000 -17545.613 -17545.613 -17619.803 -17619.803 287.12475 287.12475 32555.55 32555.55 -931.33495 -931.33495 Loop time of 110.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.596 hours/ns, 9.079 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.99 | 109.99 | 109.99 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026179 | 0.026179 | 0.026179 | 0.0 | 0.02 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11362 | 0.11362 | 0.11362 | 0.0 | 0.10 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.641117354242, Press = 1.14586112850886 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17545.613 -17545.613 -17619.803 -17619.803 287.12475 287.12475 32555.55 32555.55 -931.33495 -931.33495 49000 -17542.389 -17542.389 -17619.252 -17619.252 297.46749 297.46749 32549.07 32549.07 -145.43137 -145.43137 Loop time of 100.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.039 hours/ns, 9.907 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.81 | 100.81 | 100.81 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025974 | 0.025974 | 0.025974 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090686 | 0.090686 | 0.090686 | 0.0 | 0.09 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.630632650204, Press = 1.02560669831688 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17542.389 -17542.389 -17619.252 -17619.252 297.46749 297.46749 32549.07 32549.07 -145.43137 -145.43137 50000 -17541.623 -17541.623 -17618.303 -17618.303 296.75893 296.75893 32520.182 32520.182 2385.0635 2385.0635 Loop time of 97.4528 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.070 hours/ns, 10.261 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.324 | 97.324 | 97.324 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 0.03 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.091341 | 0.091341 | 0.091341 | 0.0 | 0.09 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.62949919841, Press = 0.281506834970484 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17541.623 -17541.623 -17618.303 -17618.303 296.75893 296.75893 32520.182 32520.182 2385.0635 2385.0635 51000 -17542.789 -17542.789 -17616.748 -17616.748 286.23213 286.23213 32581.291 32581.291 -2996.4061 -2996.4061 Loop time of 96.9878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.941 hours/ns, 10.311 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.859 | 96.859 | 96.859 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026124 | 0.026124 | 0.026124 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.091146 | 0.091146 | 0.091146 | 0.0 | 0.09 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.648754319169, Press = 0.181733722242685 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17542.789 -17542.789 -17616.748 -17616.748 286.23213 286.23213 32581.291 32581.291 -2996.4061 -2996.4061 52000 -17544.29 -17544.29 -17617.261 -17617.261 282.40573 282.40573 32545.036 32545.036 208.24271 208.24271 Loop time of 103.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.691 hours/ns, 9.682 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.16 | 103.16 | 103.16 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026094 | 0.026094 | 0.026094 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090773 | 0.090773 | 0.090773 | 0.0 | 0.09 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.645360316698, Press = 1.10778817125512 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17544.29 -17544.29 -17617.261 -17617.261 282.40573 282.40573 32545.036 32545.036 208.24271 208.24271 53000 -17540.018 -17540.018 -17616.228 -17616.228 294.94014 294.94014 32544.376 32544.376 546.5077 546.5077 Loop time of 129.276 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.910 hours/ns, 7.735 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.09 | 129.09 | 129.09 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026099 | 0.026099 | 0.026099 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.12 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.69892275681, Press = 0.757461400607948 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17540.018 -17540.018 -17616.228 -17616.228 294.94014 294.94014 32544.376 32544.376 546.5077 546.5077 54000 -17543.042 -17543.042 -17617.039 -17617.039 286.37764 286.37764 32556.563 32556.563 -695.5366 -695.5366 Loop time of 121.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.714 ns/day, 33.630 hours/ns, 8.260 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.92 | 120.92 | 120.92 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 0.02 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.092097 | 0.092097 | 0.092097 | 0.0 | 0.08 Other | | 0.03122 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.713960794865, Press = 0.88498800916458 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17543.042 -17543.042 -17617.039 -17617.039 286.37764 286.37764 32556.563 32556.563 -695.5366 -695.5366 55000 -17541.112 -17541.112 -17615.691 -17615.691 288.62912 288.62912 32544.078 32544.078 358.83392 358.83392 Loop time of 120.181 on 1 procs for 1000 steps with 2000 atoms Performance: 0.719 ns/day, 33.384 hours/ns, 8.321 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.01 | 120.01 | 120.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046108 | 0.046108 | 0.046108 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.09 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779814568427, Press = -0.312942305450426 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17541.112 -17541.112 -17615.691 -17615.691 288.62912 288.62912 32544.078 32544.078 358.83392 358.83392 56000 -17542.43 -17542.43 -17616.133 -17616.133 285.23835 285.23835 32599.801 32599.801 -4806.3844 -4806.3844 Loop time of 116.688 on 1 procs for 1000 steps with 2000 atoms Performance: 0.740 ns/day, 32.413 hours/ns, 8.570 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.54 | 116.54 | 116.54 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026299 | 0.026299 | 0.026299 | 0.0 | 0.02 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.11069 | 0.11069 | 0.11069 | 0.0 | 0.09 Other | | 0.01135 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.79837489419, Press = 1.19717971676579 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17542.43 -17542.43 -17616.133 -17616.133 285.23835 285.23835 32599.801 32599.801 -4806.3844 -4806.3844 57000 -17539.52 -17539.52 -17614.891 -17614.891 291.6903 291.6903 32522.614 32522.614 2653.0349 2653.0349 Loop time of 122.281 on 1 procs for 1000 steps with 2000 atoms Performance: 0.707 ns/day, 33.967 hours/ns, 8.178 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.11 | 122.11 | 122.11 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046541 | 0.046541 | 0.046541 | 0.0 | 0.04 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.095419 | 0.095419 | 0.095419 | 0.0 | 0.08 Other | | 0.03121 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837438170941, Press = 1.03748234372328 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17539.52 -17539.52 -17614.891 -17614.891 291.6903 291.6903 32522.614 32522.614 2653.0349 2653.0349 58000 -17544.285 -17544.285 -17618.984 -17618.984 289.09414 289.09414 32552.504 32552.504 -483.20623 -483.20623 Loop time of 118.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.727 ns/day, 33.018 hours/ns, 8.413 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.7 | 118.7 | 118.7 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046245 | 0.046245 | 0.046245 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11271 | 0.11271 | 0.11271 | 0.0 | 0.09 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852754171851, Press = 0.288573315775353 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17544.285 -17544.285 -17618.984 -17618.984 289.09414 289.09414 32552.504 32552.504 -483.20623 -483.20623 59000 -17540.978 -17540.978 -17618.238 -17618.238 299.00594 299.00594 32557.767 32557.767 -813.35735 -813.35735 Loop time of 120.348 on 1 procs for 1000 steps with 2000 atoms Performance: 0.718 ns/day, 33.430 hours/ns, 8.309 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.19 | 120.19 | 120.19 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026441 | 0.026441 | 0.026441 | 0.0 | 0.02 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.11998 | 0.11998 | 0.11998 | 0.0 | 0.10 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845630050843, Press = 0.934400382576421 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17540.978 -17540.978 -17618.238 -17618.238 299.00594 299.00594 32557.767 32557.767 -813.35735 -813.35735 60000 -17542.403 -17542.403 -17618.518 -17618.518 294.57636 294.57636 32537.471 32537.471 985.15913 985.15913 Loop time of 122.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.707 ns/day, 33.926 hours/ns, 8.188 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.01 | 122.01 | 122.01 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0261 | 0.0261 | 0.0261 | 0.0 | 0.02 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090401 | 0.090401 | 0.090401 | 0.0 | 0.07 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866468283796, Press = 0.852894469672346 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17542.403 -17542.403 -17618.518 -17618.518 294.57636 294.57636 32537.471 32537.471 985.15913 985.15913 61000 -17545.818 -17545.818 -17618.106 -17618.106 279.76496 279.76496 32559.131 32559.131 -1251.192 -1251.192 Loop time of 125.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.687 ns/day, 34.927 hours/ns, 7.953 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.55 | 125.55 | 125.55 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026252 | 0.026252 | 0.026252 | 0.0 | 0.02 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.15199 | 0.15199 | 0.15199 | 0.0 | 0.12 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834207424712, Press = 0.130353172120707 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17545.818 -17545.818 -17618.106 -17618.106 279.76496 279.76496 32559.131 32559.131 -1251.192 -1251.192 62000 -17542.25 -17542.25 -17616.635 -17616.635 287.88023 287.88023 32545.966 32545.966 297.72943 297.72943 Loop time of 120.066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.720 ns/day, 33.352 hours/ns, 8.329 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.89 | 119.89 | 119.89 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036144 | 0.036144 | 0.036144 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.13058 | 0.13058 | 0.13058 | 0.0 | 0.11 Other | | 0.01161 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821567075509, Press = 1.7552997517773 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17542.25 -17542.25 -17616.635 -17616.635 287.88023 287.88023 32545.966 32545.966 297.72943 297.72943 63000 -17544.949 -17544.949 -17618.968 -17618.968 286.46347 286.46347 32521.159 32521.159 2299.1155 2299.1155 Loop time of 122.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.705 ns/day, 34.059 hours/ns, 8.156 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.46 | 122.46 | 122.46 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026343 | 0.026343 | 0.026343 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.09 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837552062841, Press = 0.394000468583388 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17544.949 -17544.949 -17618.968 -17618.968 286.46347 286.46347 32521.159 32521.159 2299.1155 2299.1155 64000 -17541.719 -17541.719 -17616.27 -17616.27 288.51961 288.51961 32561.561 32561.561 -1161.9661 -1161.9661 Loop time of 123.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.699 ns/day, 34.312 hours/ns, 8.096 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.32 | 123.32 | 123.32 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026278 | 0.026278 | 0.026278 | 0.0 | 0.02 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.13 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803326509147, Press = 0.666177337437961 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17541.719 -17541.719 -17616.27 -17616.27 288.51961 288.51961 32561.561 32561.561 -1161.9661 -1161.9661 65000 -17543.783 -17543.783 -17619.538 -17619.538 293.18255 293.18255 32527.991 32527.991 1665.2812 1665.2812 Loop time of 112.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.320 hours/ns, 8.869 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.6 | 112.6 | 112.6 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046065 | 0.046065 | 0.046065 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.096817 | 0.096817 | 0.096817 | 0.0 | 0.09 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789479000386, Press = 1.34388792606686 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17543.783 -17543.783 -17619.538 -17619.538 293.18255 293.18255 32527.991 32527.991 1665.2812 1665.2812 66000 -17542.074 -17542.074 -17618.404 -17618.404 295.40378 295.40378 32537.723 32537.723 838.49445 838.49445 Loop time of 112.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.771 ns/day, 31.111 hours/ns, 8.928 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.83 | 111.83 | 111.83 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026181 | 0.026181 | 0.026181 | 0.0 | 0.02 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.12 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81001413298, Press = -0.553415384525106 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17542.074 -17542.074 -17618.404 -17618.404 295.40378 295.40378 32537.723 32537.723 838.49445 838.49445 67000 -17542.675 -17542.675 -17619.469 -17619.469 297.20129 297.20129 32573.346 32573.346 -2462.6066 -2462.6066 Loop time of 107.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.886 hours/ns, 9.295 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.45 | 107.45 | 107.45 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040994 | 0.040994 | 0.040994 | 0.0 | 0.04 Output | 5.67e-05 | 5.67e-05 | 5.67e-05 | 0.0 | 0.00 Modify | 0.090268 | 0.090268 | 0.090268 | 0.0 | 0.08 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773040736568, Press = 1.08773710155463 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17542.675 -17542.675 -17619.469 -17619.469 297.20129 297.20129 32573.346 32573.346 -2462.6066 -2462.6066 68000 -17541.175 -17541.175 -17617.159 -17617.159 294.06378 294.06378 32516.16 32516.16 2860.4259 2860.4259 Loop time of 110.073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.576 hours/ns, 9.085 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.95 | 109.95 | 109.95 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.09109 | 0.09109 | 0.09109 | 0.0 | 0.08 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778367549724, Press = 0.668006849706333 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17541.175 -17541.175 -17617.159 -17617.159 294.06378 294.06378 32516.16 32516.16 2860.4259 2860.4259 69000 -17543.952 -17543.952 -17619.701 -17619.701 293.15845 293.15845 32559.207 32559.207 -1350.2432 -1350.2432 Loop time of 108.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 30.018 hours/ns, 9.254 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.91 | 107.91 | 107.91 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033311 | 0.033311 | 0.033311 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.10 Other | | 0.01129 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.783484696081, Press = 0.165935076447158 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17543.952 -17543.952 -17619.701 -17619.701 293.15845 293.15845 32559.207 32559.207 -1350.2432 -1350.2432 70000 -17540.17 -17540.17 -17617.622 -17617.622 299.74569 299.74569 32543.523 32543.523 461.61988 461.61988 Loop time of 112.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.769 ns/day, 31.193 hours/ns, 8.905 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.14 | 112.14 | 112.14 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026436 | 0.026436 | 0.026436 | 0.0 | 0.02 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.092265 | 0.092265 | 0.092265 | 0.0 | 0.08 Other | | 0.03121 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.752035641127, Press = 0.934618846735347 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17540.17 -17540.17 -17617.622 -17617.622 299.74569 299.74569 32543.523 32543.523 461.61988 461.61988 71000 -17541.196 -17541.196 -17617.906 -17617.906 296.87551 296.87551 32532.37 32532.37 1355.6164 1355.6164 Loop time of 110.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.785 hours/ns, 9.023 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.68 | 110.68 | 110.68 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025943 | 0.025943 | 0.025943 | 0.0 | 0.02 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.10 Other | | 0.01326 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.756796527555, Press = 0.270640902312012 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17541.196 -17541.196 -17617.906 -17617.906 296.87551 296.87551 32532.37 32532.37 1355.6164 1355.6164 72000 -17543.501 -17543.501 -17618.65 -17618.65 290.8371 290.8371 32574.141 32574.141 -2611.0967 -2611.0967 Loop time of 112.222 on 1 procs for 1000 steps with 2000 atoms Performance: 0.770 ns/day, 31.173 hours/ns, 8.911 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.09 | 112.09 | 112.09 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025988 | 0.025988 | 0.025988 | 0.0 | 0.02 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.091522 | 0.091522 | 0.091522 | 0.0 | 0.08 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795962709739, Press = 0.700922778590468 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17543.501 -17543.501 -17618.65 -17618.65 290.8371 290.8371 32574.141 32574.141 -2611.0967 -2611.0967 73000 -17544.254 -17544.254 -17619.816 -17619.816 292.43273 292.43273 32517.058 32517.058 2620.6075 2620.6075 Loop time of 112.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.769 ns/day, 31.203 hours/ns, 8.902 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.16 | 112.16 | 112.16 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027931 | 0.027931 | 0.027931 | 0.0 | 0.02 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.10 Other | | 0.03126 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83240153107, Press = 0.543368766902809 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17544.254 -17544.254 -17619.816 -17619.816 292.43273 292.43273 32517.058 32517.058 2620.6075 2620.6075 74000 -17540.667 -17540.667 -17614.842 -17614.842 287.06388 287.06388 32586.09 32586.09 -3473.6049 -3473.6049 Loop time of 112.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.325 hours/ns, 8.868 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.64 | 112.64 | 112.64 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 0.02 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.090547 | 0.090547 | 0.090547 | 0.0 | 0.08 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8468368127, Press = -0.489654326915048 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17540.667 -17540.667 -17614.842 -17614.842 287.06388 287.06388 32586.09 32586.09 -3473.6049 -3473.6049 75000 -17548.147 -17548.147 -17621.449 -17621.449 283.68785 283.68785 32548.959 32548.959 -455.17077 -455.17077 Loop time of 110.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.593 hours/ns, 9.080 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.97 | 109.97 | 109.97 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046094 | 0.046094 | 0.046094 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11078 | 0.11078 | 0.11078 | 0.0 | 0.10 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824935719963, Press = 1.37806188289588 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17548.147 -17548.147 -17621.449 -17621.449 283.68785 283.68785 32548.959 32548.959 -455.17077 -455.17077 76000 -17541.223 -17541.223 -17616.762 -17616.762 292.34617 292.34617 32529.387 32529.387 1613.8838 1613.8838 Loop time of 109.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.389 hours/ns, 9.141 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.27 | 109.27 | 109.27 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025792 | 0.025792 | 0.025792 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.092102 | 0.092102 | 0.092102 | 0.0 | 0.08 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808932840538, Press = 0.138329525133689 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17541.223 -17541.223 -17616.762 -17616.762 292.34617 292.34617 32529.387 32529.387 1613.8838 1613.8838 77000 -17545.759 -17545.759 -17620.779 -17620.779 290.33557 290.33557 32573.629 32573.629 -2783.2076 -2783.2076 Loop time of 106.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.566 hours/ns, 9.395 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.31 | 106.31 | 106.31 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02602 | 0.02602 | 0.02602 | 0.0 | 0.02 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.090473 | 0.090473 | 0.090473 | 0.0 | 0.09 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788149840416, Press = 0.256891076177721 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17545.759 -17545.759 -17620.779 -17620.779 290.33557 290.33557 32573.629 32573.629 -2783.2076 -2783.2076 78000 -17540.028 -17540.028 -17617.282 -17617.282 298.97841 298.97841 32546.816 32546.816 56.259893 56.259893 Loop time of 111.979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.105 hours/ns, 8.930 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.83 | 111.83 | 111.83 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026337 | 0.026337 | 0.026337 | 0.0 | 0.02 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.10 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77426722499, Press = 1.06246400523124 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17540.028 -17540.028 -17617.282 -17617.282 298.97841 298.97841 32546.816 32546.816 56.259893 56.259893 79000 -17542.692 -17542.692 -17620.68 -17620.68 301.82199 301.82199 32518.566 32518.566 2605.4674 2605.4674 Loop time of 103.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.735 hours/ns, 9.667 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.3 | 103.3 | 103.3 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025914 | 0.025914 | 0.025914 | 0.0 | 0.03 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.11063 | 0.11063 | 0.11063 | 0.0 | 0.11 Other | | 0.01127 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790342972982, Press = 0.628362376664837 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17542.692 -17542.692 -17620.68 -17620.68 301.82199 301.82199 32518.566 32518.566 2605.4674 2605.4674 80000 -17539.571 -17539.571 -17615.6 -17615.6 294.2394 294.2394 32573.754 32573.754 -2171.5245 -2171.5245 Loop time of 102.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.846 ns/day, 28.380 hours/ns, 9.788 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.04 | 102.04 | 102.04 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025855 | 0.025855 | 0.025855 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090512 | 0.090512 | 0.090512 | 0.0 | 0.09 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824008269521, Press = 0.281490197092215 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17539.571 -17539.571 -17615.6 -17615.6 294.2394 294.2394 32573.754 32573.754 -2171.5245 -2171.5245 81000 -17543.313 -17543.313 -17619.677 -17619.677 295.53493 295.53493 32520.073 32520.073 2419.0939 2419.0939 Loop time of 102.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.847 ns/day, 28.334 hours/ns, 9.804 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.84 | 101.84 | 101.84 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026228 | 0.026228 | 0.026228 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.12 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821223732177, Press = 0.905018286240341 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17543.313 -17543.313 -17619.677 -17619.677 295.53493 295.53493 32520.073 32520.073 2419.0939 2419.0939 82000 -17541.482 -17541.482 -17617.799 -17617.799 295.35487 295.35487 32559.327 32559.327 -1008.2327 -1008.2327 Loop time of 102.506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.474 hours/ns, 9.756 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.38 | 102.38 | 102.38 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025836 | 0.025836 | 0.025836 | 0.0 | 0.03 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.090358 | 0.090358 | 0.090358 | 0.0 | 0.09 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841494560443, Press = 0.00320465011480931 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17541.482 -17541.482 -17617.799 -17617.799 295.35487 295.35487 32559.327 32559.327 -1008.2327 -1008.2327 83000 -17539.727 -17539.727 -17616.865 -17616.865 298.53311 298.53311 32565.189 32565.189 -1471.0823 -1471.0823 Loop time of 104.035 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.899 hours/ns, 9.612 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.91 | 103.91 | 103.91 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026329 | 0.026329 | 0.026329 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090827 | 0.090827 | 0.090827 | 0.0 | 0.09 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841358271644, Press = 0.876338993422365 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17539.727 -17539.727 -17616.865 -17616.865 298.53311 298.53311 32565.189 32565.189 -1471.0823 -1471.0823 84000 -17542.35 -17542.35 -17619.115 -17619.115 297.08948 297.08948 32510.438 32510.438 3404.7056 3404.7056 Loop time of 103.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.816 hours/ns, 9.640 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.61 | 103.61 | 103.61 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025928 | 0.025928 | 0.025928 | 0.0 | 0.02 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.09066 | 0.09066 | 0.09066 | 0.0 | 0.09 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874080008203, Press = 0.416597335277334 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17542.35 -17542.35 -17619.115 -17619.115 297.08948 297.08948 32510.438 32510.438 3404.7056 3404.7056 85000 -17540.08 -17540.08 -17617.673 -17617.673 300.29511 300.29511 32565.711 32565.711 -1741.0576 -1741.0576 Loop time of 103.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.739 hours/ns, 9.666 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.33 | 103.33 | 103.33 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026891 | 0.026891 | 0.026891 | 0.0 | 0.03 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.090485 | 0.090485 | 0.090485 | 0.0 | 0.09 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894727682225, Press = 0.0277134513325274 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17540.08 -17540.08 -17617.673 -17617.673 300.29511 300.29511 32565.711 32565.711 -1741.0576 -1741.0576 86000 -17543.846 -17543.846 -17619.182 -17619.182 291.55893 291.55893 32545.16 32545.16 57.195583 57.195583 Loop time of 102.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.439 hours/ns, 9.768 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.25 | 102.25 | 102.25 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026176 | 0.026176 | 0.026176 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090342 | 0.090342 | 0.090342 | 0.0 | 0.09 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906188325923, Press = 1.05985708156202 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17543.846 -17543.846 -17619.182 -17619.182 291.55893 291.55893 32545.16 32545.16 57.195583 57.195583 87000 -17537.048 -17537.048 -17615.605 -17615.605 304.02428 304.02428 32544.736 32544.736 537.67486 537.67486 Loop time of 101.944 on 1 procs for 1000 steps with 2000 atoms Performance: 0.848 ns/day, 28.318 hours/ns, 9.809 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.82 | 101.82 | 101.82 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025959 | 0.025959 | 0.025959 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090612 | 0.090612 | 0.090612 | 0.0 | 0.09 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93736685105, Press = -0.043186510685557 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17537.048 -17537.048 -17615.605 -17615.605 304.02428 304.02428 32544.736 32544.736 537.67486 537.67486 88000 -17544.245 -17544.245 -17621.934 -17621.934 300.66417 300.66417 32567.645 32567.645 -2257.3509 -2257.3509 Loop time of 106.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.448 hours/ns, 9.433 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.88 | 105.88 | 105.88 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027488 | 0.027488 | 0.027488 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.09027 | 0.09027 | 0.09027 | 0.0 | 0.09 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.955765317096, Press = 0.492731203604285 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17544.245 -17544.245 -17621.934 -17621.934 300.66417 300.66417 32567.645 32567.645 -2257.3509 -2257.3509 89000 -17541.51 -17541.51 -17618.728 -17618.728 298.84167 298.84167 32539.251 32539.251 755.52553 755.52553 Loop time of 103.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.802 hours/ns, 9.644 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.56 | 103.56 | 103.56 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027422 | 0.027422 | 0.027422 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090699 | 0.090699 | 0.090699 | 0.0 | 0.09 Other | | 0.01172 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981829568641, Press = 0.758014324327315 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17541.51 -17541.51 -17618.728 -17618.728 298.84167 298.84167 32539.251 32539.251 755.52553 755.52553 90000 -17540.617 -17540.617 -17618.337 -17618.337 300.78147 300.78147 32529.237 32529.237 1556.9342 1556.9342 Loop time of 95.7254 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.590 hours/ns, 10.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.599 | 95.599 | 95.599 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 0.03 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.089801 | 0.089801 | 0.089801 | 0.0 | 0.09 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.004523149514, Press = 0.397986524388672 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17540.617 -17540.617 -17618.337 -17618.337 300.78147 300.78147 32529.237 32529.237 1556.9342 1556.9342 91000 -17545.799 -17545.799 -17620.247 -17620.247 288.12369 288.12369 32570.85 32570.85 -2440.5173 -2440.5173 Loop time of 96.0175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.672 hours/ns, 10.415 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.89 | 95.89 | 95.89 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026115 | 0.026115 | 0.026115 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.090184 | 0.090184 | 0.090184 | 0.0 | 0.09 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983863927181, Press = 0.281380964464394 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17545.799 -17545.799 -17620.247 -17620.247 288.12369 288.12369 32570.85 32570.85 -2440.5173 -2440.5173 92000 -17543.597 -17543.597 -17620.07 -17620.07 295.95739 295.95739 32534.593 32534.593 929.18479 929.18479 Loop time of 96.1842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.718 hours/ns, 10.397 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.057 | 96.057 | 96.057 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 0.03 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.090011 | 0.090011 | 0.090011 | 0.0 | 0.09 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983525390293, Press = 0.886598772645653 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17543.597 -17543.597 -17620.07 -17620.07 295.95739 295.95739 32534.593 32534.593 929.18479 929.18479 93000 -17542.16 -17542.16 -17618.759 -17618.759 296.44536 296.44536 32542.661 32542.661 394.50483 394.50483 Loop time of 95.6739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.576 hours/ns, 10.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.547 | 95.547 | 95.547 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025893 | 0.025893 | 0.025893 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.089929 | 0.089929 | 0.089929 | 0.0 | 0.09 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 32547.3815673072 LAMMPS calculation completed