LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000556946 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 65552.3549080547 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13288.468 -13288.468 -13440 -13440 293.15 293.15 65552.355 65552.355 2469.0759 2469.0759 1000 -13129.994 -13129.994 -13291.279 -13291.279 312.01822 312.01822 66417.99 66417.99 979.83687 979.83687 Loop time of 31.0815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.780 ns/day, 8.634 hours/ns, 32.174 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.621 | 30.621 | 30.621 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080792 | 0.080792 | 0.080792 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35917 | 0.35917 | 0.35917 | 0.0 | 1.16 Other | | 0.02035 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13129.994 -13129.994 -13291.279 -13291.279 312.01822 312.01822 66417.99 66417.99 979.83687 979.83687 2000 -13139.073 -13139.073 -13290.108 -13290.108 292.18762 292.18762 66469.218 66469.218 68.150009 68.150009 Loop time of 37.4972 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.416 hours/ns, 26.669 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.868 | 36.868 | 36.868 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14092 | 0.14092 | 0.14092 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44764 | 0.44764 | 0.44764 | 0.0 | 1.19 Other | | 0.04057 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428420 ave 428420 max 428420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428420 Ave neighs/atom = 107.105 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13139.073 -13139.073 -13290.108 -13290.108 292.18762 292.18762 66469.218 66469.218 68.150009 68.150009 3000 -13137.981 -13137.981 -13289.919 -13289.919 293.93514 293.93514 66488.505 66488.505 -291.65109 -291.65109 Loop time of 36.9725 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.270 hours/ns, 27.047 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.263 | 36.263 | 36.263 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14053 | 0.14053 | 0.14053 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52844 | 0.52844 | 0.52844 | 0.0 | 1.43 Other | | 0.04041 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427238 ave 427238 max 427238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427238 Ave neighs/atom = 106.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13137.981 -13137.981 -13289.919 -13289.919 293.93514 293.93514 66488.505 66488.505 -291.65109 -291.65109 4000 -13134.777 -13134.777 -13286.557 -13286.557 293.62748 293.62748 66524.09 66524.09 -432.10183 -432.10183 Loop time of 37.5159 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.421 hours/ns, 26.655 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.109 | 37.109 | 37.109 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06017 | 0.06017 | 0.06017 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28691 | 0.28691 | 0.28691 | 0.0 | 0.76 Other | | 0.0601 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427164 ave 427164 max 427164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427164 Ave neighs/atom = 106.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13134.777 -13134.777 -13286.557 -13286.557 293.62748 293.62748 66524.09 66524.09 -432.10183 -432.10183 5000 -13140.463 -13140.463 -13290.012 -13290.012 289.3137 289.3137 66504.966 66504.966 -412.06902 -412.06902 Loop time of 37.2301 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.342 hours/ns, 26.860 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.618 | 36.618 | 36.618 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080604 | 0.080604 | 0.080604 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49076 | 0.49076 | 0.49076 | 0.0 | 1.32 Other | | 0.04065 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426688 ave 426688 max 426688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426688 Ave neighs/atom = 106.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.924240860988, Press = -405.29157412582 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13140.463 -13140.463 -13290.012 -13290.012 289.3137 289.3137 66504.966 66504.966 -412.06902 -412.06902 6000 -13134.743 -13134.743 -13287.847 -13287.847 296.18991 296.18991 66592.484 66592.484 -1189.1176 -1189.1176 Loop time of 36.2789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.382 ns/day, 10.077 hours/ns, 27.564 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.693 | 35.693 | 35.693 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080379 | 0.080379 | 0.080379 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46443 | 0.46443 | 0.46443 | 0.0 | 1.28 Other | | 0.0407 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426642 ave 426642 max 426642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426642 Ave neighs/atom = 106.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.979112432689, Press = -46.639810205794 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13134.743 -13134.743 -13287.847 -13287.847 296.18991 296.18991 66592.484 66592.484 -1189.1176 -1189.1176 7000 -13139.981 -13139.981 -13289.085 -13289.085 288.45081 288.45081 66571.553 66571.553 -1024.0253 -1024.0253 Loop time of 35.5905 on 1 procs for 1000 steps with 4000 atoms Performance: 2.428 ns/day, 9.886 hours/ns, 28.097 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.14 | 35.14 | 35.14 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040534 | 0.040534 | 0.040534 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34992 | 0.34992 | 0.34992 | 0.0 | 0.98 Other | | 0.06024 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426458 ave 426458 max 426458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426458 Ave neighs/atom = 106.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.002396474234, Press = 4.41200515235159 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13099.676 -13099.676 -13268.65 -13268.65 326.89229 326.89229 66730.434 66730.434 -1515.003 -1515.003 8000 -13095.107 -13095.107 -13269.061 -13269.061 336.52469 336.52469 66548.878 66548.878 626.36737 626.36737 Loop time of 39.0333 on 1 procs for 1000 steps with 4000 atoms Performance: 2.213 ns/day, 10.843 hours/ns, 25.619 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.253 | 38.253 | 38.253 | 0.0 | 98.00 Neigh | 0.055035 | 0.055035 | 0.055035 | 0.0 | 0.14 Comm | 0.14158 | 0.14158 | 0.14158 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52333 | 0.52333 | 0.52333 | 0.0 | 1.34 Other | | 0.06017 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428438 ave 428438 max 428438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428438 Ave neighs/atom = 107.109 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.071067341703, Press = 19.9194850483311 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13095.107 -13095.107 -13269.061 -13269.061 336.52469 336.52469 66548.878 66548.878 626.36737 626.36737 9000 -13099.717 -13099.717 -13269.743 -13269.743 328.92656 328.92656 66584.646 66584.646 261.70391 261.70391 Loop time of 35.7198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.419 ns/day, 9.922 hours/ns, 27.996 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.065 | 35.065 | 35.065 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20103 | 0.20103 | 0.20103 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37373 | 0.37373 | 0.37373 | 0.0 | 1.05 Other | | 0.08033 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426474 ave 426474 max 426474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426474 Ave neighs/atom = 106.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.505872445261, Press = -0.607342407531192 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13099.717 -13099.717 -13269.743 -13269.743 328.92656 328.92656 66584.646 66584.646 261.70391 261.70391 10000 -13095.149 -13095.149 -13270.19 -13270.19 338.62931 338.62931 66682.655 66682.655 -888.72879 -888.72879 Loop time of 34.4602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.507 ns/day, 9.572 hours/ns, 29.019 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.923 | 33.923 | 33.923 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38473 | 0.38473 | 0.38473 | 0.0 | 1.12 Other | | 0.04068 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426094 ave 426094 max 426094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426094 Ave neighs/atom = 106.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.611385339333, Press = 6.34977498043624 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13095.149 -13095.149 -13270.19 -13270.19 338.62931 338.62931 66682.655 66682.655 -888.72879 -888.72879 11000 -13090.07 -13090.07 -13266.025 -13266.025 340.39637 340.39637 66612.541 66612.541 289.61307 289.61307 Loop time of 36.1906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.387 ns/day, 10.053 hours/ns, 27.632 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.608 | 35.608 | 35.608 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42086 | 0.42086 | 0.42086 | 0.0 | 1.16 Other | | 0.04049 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423974 ave 423974 max 423974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423974 Ave neighs/atom = 105.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653360983966, Press = 7.23067548115984 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13090.07 -13090.07 -13266.025 -13266.025 340.39637 340.39637 66612.541 66612.541 289.61307 289.61307 12000 -13097.978 -13097.978 -13267.022 -13267.022 327.02881 327.02881 66607.256 66607.256 139.07114 139.07114 Loop time of 35.9046 on 1 procs for 1000 steps with 4000 atoms Performance: 2.406 ns/day, 9.974 hours/ns, 27.852 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.159 | 35.159 | 35.159 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14085 | 0.14085 | 0.14085 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46413 | 0.46413 | 0.46413 | 0.0 | 1.28 Other | | 0.05081 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426348 ave 426348 max 426348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426348 Ave neighs/atom = 106.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868774190065, Press = -1.51117088529244 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13115.276 -13115.276 -13277.98 -13277.98 314.76221 314.76221 66508.312 66508.312 596.80345 596.80345 13000 -13116.131 -13116.131 -13276.717 -13276.717 310.66375 310.66375 66552.39 66552.39 147.07319 147.07319 Loop time of 35.9724 on 1 procs for 1000 steps with 4000 atoms Performance: 2.402 ns/day, 9.992 hours/ns, 27.799 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.396 | 35.396 | 35.396 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43436 | 0.43436 | 0.43436 | 0.0 | 1.21 Other | | 0.04064 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427086 ave 427086 max 427086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427086 Ave neighs/atom = 106.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.003213717182, Press = -2.11766845737695 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13116.131 -13116.131 -13276.717 -13276.717 310.66375 310.66375 66552.39 66552.39 147.07319 147.07319 14000 -13115.834 -13115.834 -13276.406 -13276.406 310.63791 310.63791 66620.708 66620.708 -801.71425 -801.71425 Loop time of 33.8712 on 1 procs for 1000 steps with 4000 atoms Performance: 2.551 ns/day, 9.409 hours/ns, 29.524 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.225 | 33.225 | 33.225 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17235 | 0.17235 | 0.17235 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41287 | 0.41287 | 0.41287 | 0.0 | 1.22 Other | | 0.06062 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426020 ave 426020 max 426020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426020 Ave neighs/atom = 106.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19432099626, Press = 0.562235543484914 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13115.834 -13115.834 -13276.406 -13276.406 310.63791 310.63791 66620.708 66620.708 -801.71425 -801.71425 15000 -13115.7 -13115.7 -13278.654 -13278.654 315.24566 315.24566 66514.841 66514.841 451.52382 451.52382 Loop time of 31.8036 on 1 procs for 1000 steps with 4000 atoms Performance: 2.717 ns/day, 8.834 hours/ns, 31.443 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.208 | 31.208 | 31.208 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.45357 | 0.45357 | 0.45357 | 0.0 | 1.43 Other | | 0.04058 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424950 ave 424950 max 424950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424950 Ave neighs/atom = 106.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.000670807591, Press = 4.27188642170584 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13115.7 -13115.7 -13278.654 -13278.654 315.24566 315.24566 66514.841 66514.841 451.52382 451.52382 16000 -13119.841 -13119.841 -13281.086 -13281.086 311.93908 311.93908 66437.79 66437.79 1228.6737 1228.6737 Loop time of 31.6143 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.782 hours/ns, 31.631 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.027 | 31.027 | 31.027 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081242 | 0.081242 | 0.081242 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4653 | 0.4653 | 0.4653 | 0.0 | 1.47 Other | | 0.04074 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426890 ave 426890 max 426890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426890 Ave neighs/atom = 106.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922084583345, Press = -1.91283960572424 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13119.841 -13119.841 -13281.086 -13281.086 311.93908 311.93908 66437.79 66437.79 1228.6737 1228.6737 17000 -13113.826 -13113.826 -13276.562 -13276.562 314.82473 314.82473 66561.294 66561.294 81.639643 81.639643 Loop time of 30.7959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.806 ns/day, 8.554 hours/ns, 32.472 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.292 | 30.292 | 30.292 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11077 | 0.11077 | 0.11077 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37272 | 0.37272 | 0.37272 | 0.0 | 1.21 Other | | 0.02033 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428112 ave 428112 max 428112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428112 Ave neighs/atom = 107.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864295332567, Press = -2.47361011439762 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13113.826 -13113.826 -13276.562 -13276.562 314.82473 314.82473 66561.294 66561.294 81.639643 81.639643 18000 -13118.87 -13118.87 -13278.723 -13278.723 309.24631 309.24631 66582.416 66582.416 -443.64376 -443.64376 Loop time of 28.7253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.008 ns/day, 7.979 hours/ns, 34.813 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.3 | 28.3 | 28.3 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080407 | 0.080407 | 0.080407 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30398 | 0.30398 | 0.30398 | 0.0 | 1.06 Other | | 0.04048 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426182 ave 426182 max 426182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426182 Ave neighs/atom = 106.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891628800036, Press = -0.41220765363688 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13118.87 -13118.87 -13278.723 -13278.723 309.24631 309.24631 66582.416 66582.416 -443.64376 -443.64376 19000 -13113.333 -13113.333 -13274.473 -13274.473 311.7354 311.7354 66564.628 66564.628 56.029217 56.029217 Loop time of 34.1382 on 1 procs for 1000 steps with 4000 atoms Performance: 2.531 ns/day, 9.483 hours/ns, 29.293 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.543 | 33.543 | 33.543 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.36 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.41231 | 0.41231 | 0.41231 | 0.0 | 1.21 Other | | 0.06105 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425520 ave 425520 max 425520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425520 Ave neighs/atom = 106.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95626355675, Press = -0.371307727209297 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13113.333 -13113.333 -13274.473 -13274.473 311.7354 311.7354 66564.628 66564.628 56.029217 56.029217 20000 -13118.205 -13118.205 -13276.902 -13276.902 307.00988 307.00988 66602.65 66602.65 -566.25587 -566.25587 Loop time of 33.5273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.577 ns/day, 9.313 hours/ns, 29.826 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.979 | 32.979 | 32.979 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081341 | 0.081341 | 0.081341 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38638 | 0.38638 | 0.38638 | 0.0 | 1.15 Other | | 0.0805 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425932 ave 425932 max 425932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425932 Ave neighs/atom = 106.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927009856276, Press = 0.144704323635857 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13118.205 -13118.205 -13276.902 -13276.902 307.00988 307.00988 66602.65 66602.65 -566.25587 -566.25587 21000 -13111.501 -13111.501 -13273.482 -13273.482 313.36283 313.36283 66567.041 66567.041 289.96827 289.96827 Loop time of 33.9412 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.428 hours/ns, 29.463 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.304 | 33.304 | 33.304 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091517 | 0.091517 | 0.091517 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47431 | 0.47431 | 0.47431 | 0.0 | 1.40 Other | | 0.07084 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424886 ave 424886 max 424886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424886 Ave neighs/atom = 106.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898263786147, Press = 1.22514166295028 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13111.501 -13111.501 -13273.482 -13273.482 313.36283 313.36283 66567.041 66567.041 289.96827 289.96827 22000 -13116.55 -13116.55 -13278.752 -13278.752 313.79047 313.79047 66447.777 66447.777 0037 -228.10037 Loop time of 31.8922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.709 ns/day, 8.859 hours/ns, 31.356 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.295 | 31.295 | 31.295 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11151 | 0.11151 | 0.11151 | 0.0 | 0.35 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.43508 | 0.43508 | 0.43508 | 0.0 | 1.36 Other | | 0.05081 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424380 ave 424380 max 424380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424380 Ave neighs/atom = 106.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415831257856, Press = 3.31066219726845 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13096.902 -13096.902 -13269.245 -13269.245 333.41011 333.41011 66637.207 66637.207 -228.10037 -228.10037 23000 -13092.821 -13092.821 -13266.968 -13266.968 336.89756 336.89756 66529.169 66529.169 1117.0313 1117.0313 Loop time of 29.6487 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.236 hours/ns, 33.728 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.193 | 29.193 | 29.193 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081358 | 0.081358 | 0.081358 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35364 | 0.35364 | 0.35364 | 0.0 | 1.19 Other | | 0.02048 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424908 ave 424908 max 424908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424908 Ave neighs/atom = 106.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409020766706, Press = -0.0312950652538443 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13092.821 -13092.821 -13266.968 -13266.968 336.89756 336.89756 66529.169 66529.169 1117.0313 1117.0313 24000 -13098.023 -13098.023 -13267.337 -13267.337 327.54965 327.54965 66677.014 66677.014 -650.48297 -650.48297 Loop time of 29.2819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.951 ns/day, 8.134 hours/ns, 34.151 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.755 | 28.755 | 28.755 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35457 | 0.35457 | 0.35457 | 0.0 | 1.21 Other | | 0.04072 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427208 ave 427208 max 427208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427208 Ave neighs/atom = 106.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430423281854, Press = 0.441922080897914 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13098.023 -13098.023 -13267.337 -13267.337 327.54965 327.54965 66677.014 66677.014 -650.48297 -650.48297 25000 -13095.136 -13095.136 -13268.692 -13268.692 335.7548 335.7548 66612.396 66612.396 33.616478 33.616478 Loop time of 29.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 2.889 ns/day, 8.307 hours/ns, 33.441 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.439 | 29.439 | 29.439 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089164 | 0.089164 | 0.089164 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29517 | 0.29517 | 0.29517 | 0.0 | 0.99 Other | | 0.08085 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423998 ave 423998 max 423998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423998 Ave neighs/atom = 105.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410721084929, Press = 1.5845008930652 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13095.136 -13095.136 -13268.692 -13268.692 335.7548 335.7548 66612.396 66612.396 33.616478 33.616478 26000 -13099.56 -13099.56 -13269.477 -13269.477 328.71491 328.71491 66604.838 66604.838 47.048348 47.048348 Loop time of 34.2096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.526 ns/day, 9.503 hours/ns, 29.232 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.46 | 33.46 | 33.46 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14314 | 0.14314 | 0.14314 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.485 | 0.485 | 0.485 | 0.0 | 1.42 Other | | 0.1211 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425246 ave 425246 max 425246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425246 Ave neighs/atom = 106.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344196804846, Press = 1.36723329585348 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13099.56 -13099.56 -13269.477 -13269.477 328.71491 328.71491 66604.838 66604.838 47.048348 47.048348 27000 -13096.369 -13096.369 -13266.311 -13266.311 328.7652 328.7652 66629.57 66629.57 -25.993047 -25.993047 Loop time of 34.0404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.538 ns/day, 9.456 hours/ns, 29.377 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.301 | 33.301 | 33.301 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061922 | 0.061922 | 0.061922 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.616 | 0.616 | 0.616 | 0.0 | 1.81 Other | | 0.06094 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425304 ave 425304 max 425304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425304 Ave neighs/atom = 106.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294610012377, Press = 1.06738164336653 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13096.369 -13096.369 -13266.311 -13266.311 328.7652 328.7652 66629.57 66629.57 -25.993047 -25.993047 28000 -13094.207 -13094.207 -13269.642 -13269.642 339.39063 339.39063 66646.934 66646.934 -446.77488 -446.77488 Loop time of 33.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.576 ns/day, 9.317 hours/ns, 29.813 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.048 | 33.048 | 33.048 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062304 | 0.062304 | 0.062304 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34211 | 0.34211 | 0.34211 | 0.0 | 1.02 Other | | 0.09075 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425080 ave 425080 max 425080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425080 Ave neighs/atom = 106.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186188987727, Press = 0.888484539500767 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13094.207 -13094.207 -13269.642 -13269.642 339.39063 339.39063 66646.934 66646.934 -446.77488 -446.77488 29000 -13097.618 -13097.618 -13269.306 -13269.306 332.14248 332.14248 66598.218 66598.218 100.02078 100.02078 Loop time of 34.3841 on 1 procs for 1000 steps with 4000 atoms Performance: 2.513 ns/day, 9.551 hours/ns, 29.083 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.887 | 33.887 | 33.887 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35468 | 0.35468 | 0.35468 | 0.0 | 1.03 Other | | 0.02067 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424646 ave 424646 max 424646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424646 Ave neighs/atom = 106.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182190315604, Press = 1.23716573328627 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13097.618 -13097.618 -13269.306 -13269.306 332.14248 332.14248 66598.218 66598.218 100.02078 100.02078 30000 -13091.639 -13091.639 -13263.077 -13263.077 331.65788 331.65788 66670.114 66670.114 -340.38103 -340.38103 Loop time of 34.0127 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.448 hours/ns, 29.401 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.295 | 33.295 | 33.295 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.142 | 0.142 | 0.142 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4745 | 0.4745 | 0.4745 | 0.0 | 1.40 Other | | 0.101 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425670 ave 425670 max 425670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425670 Ave neighs/atom = 106.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.28248633919, Press = 0.423546701002726 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13091.639 -13091.639 -13263.077 -13263.077 331.65788 331.65788 66670.114 66670.114 -340.38103 -340.38103 31000 -13094.671 -13094.671 -13267.698 -13267.698 334.73219 334.73219 66562.243 66562.243 612.35093 612.35093 Loop time of 33.1693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.214 hours/ns, 30.148 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.571 | 32.571 | 32.571 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10196 | 0.10196 | 0.10196 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43546 | 0.43546 | 0.43546 | 0.0 | 1.31 Other | | 0.06102 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423900 ave 423900 max 423900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423900 Ave neighs/atom = 105.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.323939859677, Press = 1.50411125243597 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13094.671 -13094.671 -13267.698 -13267.698 334.73219 334.73219 66562.243 66562.243 612.35093 612.35093 32000 -13094.779 -13094.779 -13266.6 -13266.6 332.39912 332.39912 66604.568 66604.568 128.94016 128.94016 Loop time of 32.94 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.150 hours/ns, 30.358 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.38 | 32.38 | 32.38 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41767 | 0.41767 | 0.41767 | 0.0 | 1.27 Other | | 0.04073 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426664 ave 426664 max 426664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426664 Ave neighs/atom = 106.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.314330234233, Press = -1.19482237131109 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13094.779 -13094.779 -13266.6 -13266.6 332.39912 332.39912 66604.568 66604.568 128.94016 128.94016 33000 -13096.701 -13096.701 -13269.048 -13269.048 333.41709 333.41709 66721.943 66721.943 -1255.9688 -1255.9688 Loop time of 33.2096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.225 hours/ns, 30.112 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.642 | 32.642 | 32.642 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42482 | 0.42482 | 0.42482 | 0.0 | 1.28 Other | | 0.04081 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425228 ave 425228 max 425228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425228 Ave neighs/atom = 106.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.348373097264, Press = 1.59330210669222 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13096.701 -13096.701 -13269.048 -13269.048 333.41709 333.41709 66721.943 66721.943 -1255.9688 -1255.9688 34000 -13094.752 -13094.752 -13267.562 -13267.562 334.31273 334.31273 66543.644 66543.644 905.67388 905.67388 Loop time of 29.4294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.936 ns/day, 8.175 hours/ns, 33.980 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.913 | 28.913 | 28.913 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091889 | 0.091889 | 0.091889 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35375 | 0.35375 | 0.35375 | 0.0 | 1.20 Other | | 0.07099 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423404 ave 423404 max 423404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423404 Ave neighs/atom = 105.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376475590189, Press = 1.05251741355897 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13094.752 -13094.752 -13267.562 -13267.562 334.31273 334.31273 66543.644 66543.644 905.67388 905.67388 35000 -13099.293 -13099.293 -13269.199 -13269.199 328.69317 328.69317 66633.084 66633.084 -281.89654 -281.89654 Loop time of 31.3331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.704 hours/ns, 31.915 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.747 | 30.747 | 30.747 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062072 | 0.062072 | 0.062072 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42323 | 0.42323 | 0.42323 | 0.0 | 1.35 Other | | 0.1011 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426668 ave 426668 max 426668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426668 Ave neighs/atom = 106.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.400756970822, Press = 0.116483907938028 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13099.293 -13099.293 -13269.199 -13269.199 328.69317 328.69317 66633.084 66633.084 -281.89654 -281.89654 36000 -13092.353 -13092.353 -13265.303 -13265.303 334.58286 334.58286 66620.17 66620.17 181.08881 181.08881 Loop time of 30.7111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.813 ns/day, 8.531 hours/ns, 32.561 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.242 | 30.242 | 30.242 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081802 | 0.081802 | 0.081802 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32602 | 0.32602 | 0.32602 | 0.0 | 1.06 Other | | 0.061 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424676 ave 424676 max 424676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424676 Ave neighs/atom = 106.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386784246519, Press = 1.04550947717371 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13092.353 -13092.353 -13265.303 -13265.303 334.58286 334.58286 66620.17 66620.17 181.08881 181.08881 37000 -13094.711 -13094.711 -13269.009 -13269.009 337.19081 337.19081 66579.846 66579.846 421.13347 421.13347 Loop time of 30.4163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.841 ns/day, 8.449 hours/ns, 32.877 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.938 | 29.938 | 29.938 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10191 | 0.10191 | 0.10191 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33546 | 0.33546 | 0.33546 | 0.0 | 1.10 Other | | 0.04068 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425502 ave 425502 max 425502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425502 Ave neighs/atom = 106.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43961313046, Press = -0.0838433056956214 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13094.711 -13094.711 -13269.009 -13269.009 337.19081 337.19081 66579.846 66579.846 421.13347 421.13347 38000 -13094.54 -13094.54 -13268.814 -13268.814 337.14532 337.14532 66694.5 66694.5 -937.86542 -937.86542 Loop time of 29.7154 on 1 procs for 1000 steps with 4000 atoms Performance: 2.908 ns/day, 8.254 hours/ns, 33.653 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.22 | 29.22 | 29.22 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062138 | 0.062138 | 0.062138 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37253 | 0.37253 | 0.37253 | 0.0 | 1.25 Other | | 0.06062 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425950 ave 425950 max 425950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425950 Ave neighs/atom = 106.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.451680770974, Press = 0.538204834311432 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13094.54 -13094.54 -13268.814 -13268.814 337.14532 337.14532 66694.5 66694.5 -937.86542 -937.86542 39000 -13096.806 -13096.806 -13270.244 -13270.244 335.52887 335.52887 66557.055 66557.055 609.09553 609.09553 Loop time of 28.6698 on 1 procs for 1000 steps with 4000 atoms Performance: 3.014 ns/day, 7.964 hours/ns, 34.880 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.152 | 28.152 | 28.152 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10234 | 0.10234 | 0.10234 | 0.0 | 0.36 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.39484 | 0.39484 | 0.39484 | 0.0 | 1.38 Other | | 0.0209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423606 ave 423606 max 423606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423606 Ave neighs/atom = 105.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.510030985789, Press = 1.35387905361773 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13096.806 -13096.806 -13270.244 -13270.244 335.52887 335.52887 66557.055 66557.055 609.09553 609.09553 40000 -13094.954 -13094.954 -13266.362 -13266.362 331.60042 331.60042 66594.109 66594.109 383.87687 383.87687 Loop time of 27.3036 on 1 procs for 1000 steps with 4000 atoms Performance: 3.164 ns/day, 7.584 hours/ns, 36.625 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.774 | 26.774 | 26.774 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3731 | 0.3731 | 0.3731 | 0.0 | 1.37 Other | | 0.05454 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426188 ave 426188 max 426188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426188 Ave neighs/atom = 106.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.509585820059, Press = -0.475145546343946 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13094.954 -13094.954 -13266.362 -13266.362 331.60042 331.60042 66594.109 66594.109 383.87687 383.87687 41000 -13098.434 -13098.434 -13270.942 -13270.942 333.73019 333.73019 66713.818 66713.818 -1444.0652 -1444.0652 Loop time of 26.0482 on 1 procs for 1000 steps with 4000 atoms Performance: 3.317 ns/day, 7.236 hours/ns, 38.390 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.571 | 25.571 | 25.571 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091922 | 0.091922 | 0.091922 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30466 | 0.30466 | 0.30466 | 0.0 | 1.17 Other | | 0.0807 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426000 ave 426000 max 426000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426000 Ave neighs/atom = 106.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444398653698, Press = 0.564527733619436 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13098.434 -13098.434 -13270.942 -13270.942 333.73019 333.73019 66713.818 66713.818 -1444.0652 -1444.0652 42000 -13093.381 -13093.381 -13268.221 -13268.221 338.2386 338.2386 66515.006 66515.006 1208.6665 1208.6665 Loop time of 24.4741 on 1 procs for 1000 steps with 4000 atoms Performance: 3.530 ns/day, 6.798 hours/ns, 40.859 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.038 | 24.038 | 24.038 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31228 | 0.31228 | 0.31228 | 0.0 | 1.28 Other | | 0.0209 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423220 ave 423220 max 423220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423220 Ave neighs/atom = 105.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426835820192, Press = 2.2123150512217 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13093.381 -13093.381 -13268.221 -13268.221 338.2386 338.2386 66515.006 66515.006 1208.6665 1208.6665 43000 -13098.37 -13098.37 -13270.998 -13270.998 333.95915 333.95915 66611.251 66611.251 -207.20029 -207.20029 Loop time of 24.9646 on 1 procs for 1000 steps with 4000 atoms Performance: 3.461 ns/day, 6.935 hours/ns, 40.057 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.526 | 24.526 | 24.526 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27537 | 0.27537 | 0.27537 | 0.0 | 1.10 Other | | 0.06097 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427276 ave 427276 max 427276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427276 Ave neighs/atom = 106.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359008178661, Press = -0.654965780566164 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13098.37 -13098.37 -13270.998 -13270.998 333.95915 333.95915 66611.251 66611.251 -207.20029 -207.20029 44000 -13096.661 -13096.661 -13269.815 -13269.815 334.97893 334.97893 66662.849 66662.849 -713.90863 -713.90863 Loop time of 26.5591 on 1 procs for 1000 steps with 4000 atoms Performance: 3.253 ns/day, 7.378 hours/ns, 37.652 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.052 | 26.052 | 26.052 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1346 | 0.1346 | 0.1346 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3319 | 0.3319 | 0.3319 | 0.0 | 1.25 Other | | 0.04077 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425348 ave 425348 max 425348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425348 Ave neighs/atom = 106.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.347269819797, Press = 0.875101854970859 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13096.661 -13096.661 -13269.815 -13269.815 334.97893 334.97893 66662.849 66662.849 -713.90863 -713.90863 45000 -13095.111 -13095.111 -13269.622 -13269.622 337.60337 337.60337 66576.152 66576.152 338.68523 338.68523 Loop time of 26.0665 on 1 procs for 1000 steps with 4000 atoms Performance: 3.315 ns/day, 7.241 hours/ns, 38.363 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.551 | 25.551 | 25.551 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081444 | 0.081444 | 0.081444 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41334 | 0.41334 | 0.41334 | 0.0 | 1.59 Other | | 0.02087 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424124 ave 424124 max 424124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424124 Ave neighs/atom = 106.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.313083921231, Press = 0.770747296022654 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13095.111 -13095.111 -13269.622 -13269.622 337.60337 337.60337 66576.152 66576.152 338.68523 338.68523 46000 -13100.289 -13100.289 -13270.512 -13270.512 329.30781 329.30781 66625.87 66625.87 -192.55221 -192.55221 Loop time of 23.8956 on 1 procs for 1000 steps with 4000 atoms Performance: 3.616 ns/day, 6.638 hours/ns, 41.849 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.459 | 23.459 | 23.459 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0632 | 0.0632 | 0.0632 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31295 | 0.31295 | 0.31295 | 0.0 | 1.31 Other | | 0.06079 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425966 ave 425966 max 425966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425966 Ave neighs/atom = 106.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272165600321, Press = -0.208265343184415 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13100.289 -13100.289 -13270.512 -13270.512 329.30781 329.30781 66625.87 66625.87 -192.55221 -192.55221 47000 -13093.602 -13093.602 -13264.274 -13264.274 330.17542 330.17542 66695.559 66695.559 -773.15294 -773.15294 Loop time of 27.0246 on 1 procs for 1000 steps with 4000 atoms Performance: 3.197 ns/day, 7.507 hours/ns, 37.003 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.649 | 26.649 | 26.649 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062191 | 0.062191 | 0.062191 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29253 | 0.29253 | 0.29253 | 0.0 | 1.08 Other | | 0.02063 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424990 ave 424990 max 424990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424990 Ave neighs/atom = 106.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.23631478612, Press = 1.47646923008221 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13093.602 -13093.602 -13264.274 -13264.274 330.17542 330.17542 66695.559 66695.559 -773.15294 -773.15294 48000 -13100.073 -13100.073 -13271.059 -13271.059 330.78388 330.78388 66506.31 66506.31 1097.1739 1097.1739 Loop time of 25.4259 on 1 procs for 1000 steps with 4000 atoms Performance: 3.398 ns/day, 7.063 hours/ns, 39.330 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.909 | 24.909 | 24.909 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33318 | 0.33318 | 0.33318 | 0.0 | 1.31 Other | | 0.06091 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423614 ave 423614 max 423614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423614 Ave neighs/atom = 105.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.203349397366, Press = 0.635633530200176 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13100.073 -13100.073 -13271.059 -13271.059 330.78388 330.78388 66506.31 66506.31 1097.1739 1097.1739 49000 -13093.44 -13093.44 -13265.772 -13265.772 333.38825 333.38825 66632.081 66632.081 7.4126804 7.4126804 Loop time of 23.0523 on 1 procs for 1000 steps with 4000 atoms Performance: 3.748 ns/day, 6.403 hours/ns, 43.380 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.706 | 22.706 | 22.706 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062661 | 0.062661 | 0.062661 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24287 | 0.24287 | 0.24287 | 0.0 | 1.05 Other | | 0.04047 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427106 ave 427106 max 427106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427106 Ave neighs/atom = 106.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182423293696, Press = -0.256621735423506 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13093.44 -13093.44 -13265.772 -13265.772 333.38825 333.38825 66632.081 66632.081 7.4126804 7.4126804 50000 -13101.965 -13101.965 -13268.061 -13268.061 321.32449 321.32449 66664.792 66664.792 -726.63792 -726.63792 Loop time of 24.5043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.526 ns/day, 6.807 hours/ns, 40.809 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.12 | 24.12 | 24.12 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071838 | 0.071838 | 0.071838 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29189 | 0.29189 | 0.29189 | 0.0 | 1.19 Other | | 0.02071 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425308 ave 425308 max 425308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425308 Ave neighs/atom = 106.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.136256119037, Press = 1.00434556253283 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13101.965 -13101.965 -13268.061 -13268.061 321.32449 321.32449 66664.792 66664.792 -726.63792 -726.63792 51000 -13095.085 -13095.085 -13266.486 -13266.486 331.58639 331.58639 66503.417 66503.417 1358.969 1358.969 Loop time of 25.2382 on 1 procs for 1000 steps with 4000 atoms Performance: 3.423 ns/day, 7.011 hours/ns, 39.622 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.784 | 24.784 | 24.784 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29222 | 0.29222 | 0.29222 | 0.0 | 1.16 Other | | 0.04066 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424614 ave 424614 max 424614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424614 Ave neighs/atom = 106.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.115090228299, Press = 0.695413290083207 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13095.085 -13095.085 -13266.486 -13266.486 331.58639 331.58639 66503.417 66503.417 1358.969 1358.969 52000 -13102.966 -13102.966 -13271.662 -13271.662 326.35327 326.35327 66663.274 66663.274 -847.54564 -847.54564 Loop time of 24.5119 on 1 procs for 1000 steps with 4000 atoms Performance: 3.525 ns/day, 6.809 hours/ns, 40.797 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.996 | 23.996 | 23.996 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082271 | 0.082271 | 0.082271 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37256 | 0.37256 | 0.37256 | 0.0 | 1.52 Other | | 0.06128 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427594 ave 427594 max 427594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427594 Ave neighs/atom = 106.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.079217443564, Press = -0.246125807836418 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13102.966 -13102.966 -13271.662 -13271.662 326.35327 326.35327 66663.274 66663.274 -847.54564 -847.54564 53000 -13094.617 -13094.617 -13267.741 -13267.741 334.9203 334.9203 66612.912 66612.912 64.383099 64.383099 Loop time of 25.4852 on 1 procs for 1000 steps with 4000 atoms Performance: 3.390 ns/day, 7.079 hours/ns, 39.238 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.027 | 25.027 | 25.027 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061685 | 0.061685 | 0.061685 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37611 | 0.37611 | 0.37611 | 0.0 | 1.48 Other | | 0.02082 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424062 ave 424062 max 424062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424062 Ave neighs/atom = 106.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060516426645, Press = 1.02439524387091 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13094.617 -13094.617 -13267.741 -13267.741 334.9203 334.9203 66612.912 66612.912 64.383099 64.383099 54000 -13100.479 -13100.479 -13275 -13275 337.62274 337.62274 66539.996 66539.996 540.14555 540.14555 Loop time of 28.2651 on 1 procs for 1000 steps with 4000 atoms Performance: 3.057 ns/day, 7.851 hours/ns, 35.379 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.91 | 27.91 | 27.91 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062467 | 0.062467 | 0.062467 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27266 | 0.27266 | 0.27266 | 0.0 | 0.96 Other | | 0.0204 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425718 ave 425718 max 425718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425718 Ave neighs/atom = 106.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.055847724049, Press = 0.241190270229095 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13100.479 -13100.479 -13275 -13275 337.62274 337.62274 66539.996 66539.996 540.14555 540.14555 55000 -13091.356 -13091.356 -13264.741 -13264.741 335.42405 335.42405 66680.531 66680.531 -680.93385 -680.93385 Loop time of 28.701 on 1 procs for 1000 steps with 4000 atoms Performance: 3.010 ns/day, 7.973 hours/ns, 34.842 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.211 | 28.211 | 28.211 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05139 | 0.05139 | 0.05139 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41855 | 0.41855 | 0.41855 | 0.0 | 1.46 Other | | 0.02038 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426530 ave 426530 max 426530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426530 Ave neighs/atom = 106.632 Neighbor list builds = 0 Dangerous builds = 0 66615.3469938207 LAMMPS calculation completed