LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 Created orthogonal box = (0 0 0) to (36.5334 36.5334 36.5334) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000492096 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 48760.9005096776 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12955.562 -12955.562 -13096.756 -13096.756 273.15 273.15 48760.901 48760.901 3092.899 3092.899 1000 -12803.433 -12803.433 -12951.365 -12951.365 286.18465 286.18465 49055.6 49055.6 -881.82051 -881.82051 Loop time of 31.2094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.768 ns/day, 8.669 hours/ns, 32.042 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.706 | 30.706 | 30.706 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050216 | 0.050216 | 0.050216 | 0.0 | 0.16 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41299 | 0.41299 | 0.41299 | 0.0 | 1.32 Other | | 0.04045 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12803.433 -12803.433 -12951.365 -12951.365 286.18465 286.18465 49055.6 49055.6 -881.82051 -881.82051 2000 -12814.404 -12814.404 -12950.644 -12950.644 263.56566 263.56566 49036.853 49036.853 -976.4375 -976.4375 Loop time of 31.1449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.651 hours/ns, 32.108 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.802 | 30.802 | 30.802 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090492 | 0.090492 | 0.090492 | 0.0 | 0.29 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21204 | 0.21204 | 0.21204 | 0.0 | 0.68 Other | | 0.04043 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894876 ave 894876 max 8940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895130 Ave neighs/atom = 223.782 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12835.033 -12835.033 -12961.401 -12961.401 244.46582 244.46582 48936.346 48936.346 694.5645 694.5645 3000 -12833.653 -12833.653 -12963.216 -12963.216 250.64797 250.64797 49028.389 49028.389 -1221.5081 -1221.5081 Loop time of 30.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.189 | 30.189 | 30.189 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23342 | 0.23342 | 0.23342 | 0.0 | 0.76 Other | | 0.04124 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895628 ave 895628 max 895628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895628 Ave neighs/atom = 223.907 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12833.653 -12833.653 -12963.216 -12963.216 250.64797 250.64797 49028.389 49028.389 -1221.5081 -1221.5081 4000 -12831.461 -12831.461 -12960.398 -12960.398 249.43646 249.43646 48931.204 48931.204 971.76329 971.76329 Loop time of 30.0985 on 1 procs for 1000 steps with 4000 atoms Performance: 2.871 ns/day, 8.361 hours/ns, 33.224 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.573 | 29.573 | 29.573 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091038 | 0.091038 | 0.091038 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37396 | 0.37396 | 0.37396 | 0.0 | 1.24 Other | | 0.06061 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895132 ave 895132 max 895132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895132 Ave neighs/atom = 223.783 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12831.461 -12831.461 -12960.398 -12960.398 249.43646 249.43646 48931.204 48931.204 971.76329 971.76329 5000 -12834.461 -12834.461 -12965.967 -12965.967 254.40661 254.40661 48955.856 48955.856 286.43251 286.43251 Loop time of 30.8134 on 1 procs for 1000 steps with 4000 atoms Performance: 2.804 ns/day, 8.559 hours/ns, 32.453 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.136 | 30.136 | 30.136 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14137 | 0.14137 | 0.14137 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43487 | 0.43487 | 0.43487 | 0.0 | 1.41 Other | | 0.1011 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895582 ave 895582 max 895582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895582 Ave neighs/atom = 223.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.778681101239, Press = 269.702957192577 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12834.461 -12834.461 -12965.967 -12965.967 254.40661 254.40661 48955.856 48955.856 286.43251 286.43251 6000 -12829.826 -12829.826 -12963.365 -12963.365 258.34062 258.34062 48984.262 48984.262 -276.0645 -276.0645 Loop time of 30.2153 on 1 procs for 1000 steps with 4000 atoms Performance: 2.859 ns/day, 8.393 hours/ns, 33.096 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.597 | 29.597 | 29.597 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19097 | 0.19097 | 0.19097 | 0.0 | 0.63 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31678 | 0.31678 | 0.31678 | 0.0 | 1.05 Other | | 0.1106 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895512 ave 895512 max 895512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895512 Ave neighs/atom = 223.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.649347240679, Press = 5.02299380109985 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12829.826 -12829.826 -12963.365 -12963.365 258.34062 258.34062 48984.262 48984.262 -276.0645 -276.0645 7000 -12835.233 -12835.233 -12965.039 -12965.039 251.11864 251.11864 48964.867 48964.867 125.11628 125.11628 Loop time of 30.4732 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.465 hours/ns, 32.816 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.99 | 29.99 | 29.99 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12565 | 0.12565 | 0.12565 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31721 | 0.31721 | 0.31721 | 0.0 | 1.04 Other | | 0.04075 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895310 ave 895310 max 895310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895310 Ave neighs/atom = 223.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.95117619501, Press = 10.6310603322426 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12835.233 -12835.233 -12965.039 -12965.039 251.11864 251.11864 48964.867 48964.867 125.11628 125.11628 8000 -12832.332 -12832.332 -12963.819 -12963.819 254.37026 254.37026 48990.57 48990.57 -309.66477 -309.66477 Loop time of 28.2669 on 1 procs for 1000 steps with 4000 atoms Performance: 3.057 ns/day, 7.852 hours/ns, 35.377 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 | 27.822 | 27.822 | 27.822 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.43 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28359 | 0.28359 | 0.28359 | 0.0 | 1.00 Other | | 0.04044 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895682 ave 895682 max 895682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895682 Ave neighs/atom = 223.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.121034925402, Press = 0.806916521626635 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12832.332 -12832.332 -12963.819 -12963.819 254.37026 254.37026 48990.57 48990.57 -309.66477 -309.66477 9000 -12833.448 -12833.448 -12966.473 -12966.473 257.34605 257.34605 48952.791 48952.791 520.76075 520.76075 Loop time of 27.2521 on 1 procs for 1000 steps with 4000 atoms Performance: 3.170 ns/day, 7.570 hours/ns, 36.694 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.622 | 26.622 | 26.622 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47861 | 0.47861 | 0.47861 | 0.0 | 1.76 Other | | 0.04072 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895400 ave 895400 max 895400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895400 Ave neighs/atom = 223.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.45760300904, Press = 4.80104086963833 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12833.448 -12833.448 -12966.473 -12966.473 257.34605 257.34605 48952.791 48952.791 520.76075 520.76075 10000 -12834.552 -12834.552 -12963.902 -12963.902 250.23783 250.23783 49017.159 49017.159 -971.777 -971.777 Loop time of 26.6453 on 1 procs for 1000 steps with 4000 atoms Performance: 3.243 ns/day, 7.401 hours/ns, 37.530 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.198 | 26.198 | 26.198 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.57 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27648 | 0.27648 | 0.27648 | 0.0 | 1.04 Other | | 0.02052 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895684 ave 895684 max 895684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895684 Ave neighs/atom = 223.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.585276286104, Press = 1.18281626548851 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12834.552 -12834.552 -12963.902 -12963.902 250.23783 250.23783 49017.159 49017.159 -971.777 -971.777 11000 -12832.775 -12832.775 -12963.252 -12963.252 252.41673 252.41673 48938.052 48938.052 784.7225 784.7225 Loop time of 26.5755 on 1 procs for 1000 steps with 4000 atoms Performance: 3.251 ns/day, 7.382 hours/ns, 37.629 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.168 | 26.168 | 26.168 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090726 | 0.090726 | 0.090726 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29644 | 0.29644 | 0.29644 | 0.0 | 1.12 Other | | 0.02067 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895282 ave 895282 max 895282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895282 Ave neighs/atom = 223.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.190686998992, Press = 0.570017189047488 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12832.775 -12832.775 -12963.252 -12963.252 252.41673 252.41673 48938.052 48938.052 784.7225 784.7225 12000 -12835.534 -12835.534 -12962.802 -12962.802 246.20843 246.20843 48991.793 48991.793 -548.88273 -548.88273 Loop time of 26.824 on 1 procs for 1000 steps with 4000 atoms Performance: 3.221 ns/day, 7.451 hours/ns, 37.280 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.355 | 26.355 | 26.355 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050753 | 0.050753 | 0.050753 | 0.0 | 0.19 9 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21788 | 0.21788 | 0.21788 | 0.0 | 0.81 Other | | 0.02052 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895314 ave 895314 max 895314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895314 Ave neighs/atom = 223.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.256886039514, Press = 3.14007389701679 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12810.424 -12810.424 -12951.012 -12951.012 271.97732 271.97732 48985.898 48985.898 336.24629 336.24629 13000 -12813.339 -12813.339 -12955.848 -12955.848 275.69448 275.69448 49017.637 49017.637 -544.43476 -544.43476 Loop time of 27.0519 on 1 procs for 1000 steps with 4000 atoms Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.586 | 26.586 | 26.586 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1244 | 0.1244 | 0.1244 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28849 | 0.28849 | 0.28849 | 0.0 | 1.07 Other | | 0.05346 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895490 ave 895490 max 895490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895490 Ave neighs/atom = 223.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.292197072245, Press = 3.57867216007938 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12813.339 -12813.339 -12955.848 -12955.848 275.69448 275.69448 49017.637 49017.637 -544.43476 -544.43476 14000 -12808.646 -12808.646 -12950.96 -12950.96 275.31605 275.31605 49044.823 49044.823 -946.93485 -946.93485 Loop time of 26.1792 on 1 procs for 1000 steps with 4000 atoms Performance: 3.300 ns/day, 7.272 hours/ns, 38.198 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.683 | 25.683 | 25.683 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092975 | 0.092975 | 0.092975 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36235 | 0.36235 | 0.36235 | 0.0 | 1.38 Other | | 0.04039 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895174 ave 895174 max 895174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895174 Ave neighs/atom = 223.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.273036382441, Press = 1.85038114078128 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step .001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12833.391 -12833.391 -12964.816 -12964.816 254.24909 254.24909 48963.144 48963.144 213.21007 213.21007 15000 -12836.34 -12836.34 -12967.115 -12967.115 252.99386 252.99386 49018.619 49018.619 -1118.8592 -1118.8592 Loop time of 26.1393 on 1 procs for 1000 steps with 4000 atoms Performance: 3.305 ns/day, 7.261 hours/ns, 38.257 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.87 | 25.87 | 25.87 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050699 | 0.050699 | 0.050699 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19763 | 0.19763 | 0.19763 | 0.0 | 0.76 Other | | 0.02127 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895534 ave 895534 max 895534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895534 Ave neighs/atom = 223.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.279415296159, Press = -2.54239352609937 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12836.34 -12836.34 -12967.115 -12967.115 252.99386 252.99386 49018.619 49018.619 -1118.8592 -1118.8592 16000 -12830.181 -12830.181 -12963.147 -12963.147 257.23089 257.23089 48930.987 48930.987 1064.5551 1064.5551 Loop time of 26.6021 on 1 procs for 1000 steps with 4000 atoms Performance: 3.248 ns/day, 7.389 hours/ns, 37.591 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.092 | 26.092 | 26.092 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33862 | 0.33862 | 0.33862 | 0.0 | 1.27 Other | | 0.06052 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895326 ave 895326 max 895326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895326 Ave neighs/atom = 223.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.136758609675, Press = 2.54343217255515 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12830.181 -12830.181 -12963.147 -12963.147 257.23089 257.23089 48930.987 48930.987 1064.5551 1064.5551 17000 -12835.354 -12835.354 -12964.195 -12964.195 249.25132 249.25132 49007.52 49007.52 -892.21709 -892.21709 Loop time of 26.9571 on 1 procs for 1000 steps with 4000 atoms Performance: 3.205 ns/day, 7.488 hours/ns, 37.096 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavvg| %total --------------------------------------------------------------- Pair | 26.602 | 26.602 | 26.602 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050708 | 0.050708 | 0.050708 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27728 | 0.27728 | 0.27728 | 0.0 | 1.03 Other | | 0.04054 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894514 ave 894514 max 894514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894514 Ave neighs/atom = 223.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700931297879, Press = -2.41295399373255 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12750.552 -12750.552 -12923.896 -12923.896 335.34523 335.34523 49007.289 49007.289 1761.4563 1761.4563 18000 -12752.78 -12752.78 -12920.04 -12920.04 323.57668 323.57668 49097.734 49097.734 -291.42747 -291.42747 Loop time of 23.2775 on 1 procs for 1000 steps with 4000 atoms Performance: 3.712 ns/day, 6.466 hours/ns, 42.960 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.929 | 22.929 | 22.929 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090585 | 0.090585 | 0.090585 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21766 | 0.21766 | 0.21766 | 0.0 | 0.94 Other | | 0.04071 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894992 ave 894992 max 894992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894992 Ave neighs/atom = 223.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768672198423, Press = -4.42788837019713 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12752.78 -12752.78 -12920.04 -12920.04 323.57668 323.57668 49097.734 49097.734 -291.42747 -291.42747 19000 -12747.272 -12747.272 -12919.54 -12919.54 333.26453 333.26453 49120.565 49120.565 -841.50084 -841.50084 Loop time of 24.8736 on 1 procs for 1000 steps with 4000 atoms Performance: 3.474 ns/day, 6.909 hours/ns, 40.203 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 | 24.416 | 24.416 | 24.416 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070041 | 0.070041 | 0.070041 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27682 | 0.27682 | 0.27682 | 0.0 | 1.11 Other | | 0.1105 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894206 ave 894206 max 894206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894206 Ave neighs/atom = 223.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.67985692973, Press = -1.28315689051747 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12747.272 -12747.272 -12919.54 -12919.54 333.26453 333.26453 49120.565 49120.565 -841.50084 -841.50084 20000 -12747.193 -12747.193 -12919.314 -12919.314 332.9793 332.9793 49093.734 49093.734 -63.766769 -63.766769 Loop time of 28.1395 on 1 procs for 1000 steps with 4000 atoms Performance: 3.070 ns/day, 7.817 hours/ns, 35.537 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.751 | 27.751 | 27.751 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23725 | 0.23725 | 0.23725 | 0.0 | 0.84 Other | | 0.04085 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893978 ave 893978 max 893978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893978 Ave neighs/atom = 223.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.652366086754, Press = 0.503646055796049 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12747.193 -12747.193 -12919.314 -12919.314 332.9793 332.9793 49093.734 49093.734 -63.766769 -63.766769 21000 -12750.846 -12750.846 -12922.117 -12922.117 331.33408 331.33408 49036.04 49036.04 1091.5672 1091.5672 Loop time of 27.5713 on 1 procs for 1000 steps with 4000 atoms Performance: 3.134 ns/day, 7.659 hours/ns, 36.270 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.144 | 27.144 | 27.144 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27675 | 0.27675 | 0.27675 | 0.0 | 1.00 Other | | 0.04024 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894250 ave 894250 max 894250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894250 Ave neighs/atom = 223.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800566038556, Press = -0.226181761906929 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12750.846 -12750.846 -12922.117 -12922.117 331.33408 331.33408 49036.04 49036.04 1091.5672 1091.5672 22000 -12744.015 -12744.015 -12918.299 -12918.299 337.16376 337.16376 49073.043 49073.043 601.16733 601.16733 Loop time of 28.2296 on 1 procs for 1000 steps with 4000 atoms Performance: 3.061 ns/day, 7.842 hours/ns, 35.424 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.712 | 27.712 | 27.712 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19098 | 0.19098 | 0.19098 | 0.0 | 0.68 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30626 | 0.30626 | 0.30626 | 0.0 | 1.08 Other | | 0.02041 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894656 ave 894656 max 894656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894656 Ave neighs/atom = 223.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907084999366, Press = -3.07426019146357 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12744.015 -12744.015 -12918.299 -12918.299 337.16376 337.16376 49073.043 49073.043 601.16733 601.16733 23000 -12751.835 -12751.835 -12923.403 -12923.403 331.90891 331.90891 49143.085 49143.085 -1433.79 -1433.79 Loop time of 28.393 on 1 procs for 1000 steps with 4000 atoms Performance: 3.043 ns/day, 7.887 hours/ns, 35.220 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.892 | 27.892 | 27.892 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35757 | 0.35757 | 0.35757 | 0.0 | 1.26 Other | | 0.02048 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894398 ave 894398 max 894398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894398 Ave neighs/atom = 223.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95479521007, Press = -1.64040625047347 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12751.835 -12751.835 -12923.403 -12923.403 331.90891 331.90891 49143.085 49143.085 -1433.79 -1433.79 24000 -12749.784 -12749.784 -12921.736 -12921.736 332.6523 332.6523 49105.52 49105.52 -503.39985 -503.39985 Loop time of 26.9811 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.495 hours/ns, 37.063 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 | 26.431 | 26.431 | 26.431 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17058 | 0.17058 | 0.17058 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31909 | 0.31909 | 0.31909 | 0.0 | 1.18 Other | | 0.06054 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894026 ave 894026 max 894026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894026 Ave neighs/atom = 223.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947760083021, Press = 0.769074730693914 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12749.784 -12749.784 -12921.736 -12921.736 332.6523 332.6523 49105.52 49105.52 -503.39985 -503.39985 25000 -12751.947 -12751.947 -12925.075 -12925.075 334.92819 334.92819 49050.844 49050.844 622.24403 622.24403 Loop time of 28.7831 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.995 hours/ns, 34.743 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.219 | 28.219 | 28.219 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090927 | 0.090927 | 0.090927 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42257 | 0.42257 | 0.42257 | 0.0 | 1.47 Other | | 0.05076 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894152 ave 894152 max 894152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894152 Ave neighs/atom = 223.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828787781456, Press = 0.227658068711366 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12751.947 -12751.947 -12925.075 -12925.075 334.92819 334.92819 49050.844 49050.844 622.24403 622.24403 26000 -12751.982 -12751.982 -12921.531 -12921.531 328.00305 328.00305 49040.731 49040.731 917.2379 917.2379 Loop time of 27.2235 on 1 procs for 1000 steps with 4000 atoms Performance: 3.174 ns/day, 7.562 hours/ns, 36.733 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.794 | 26.794 | 26.794 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13079 | 0.13079 | 0.13079 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27792 | 0.27792 | 0.27792 | 0.0 | 1.02 Other | | 0.02076 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894628 ave 894628 max 894628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894628 Ave neighs/atom = 223.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847299492354, Press = -2.28555511017206 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12751.982 -12751.982 -12921.531 -12921.531 328.00305 328.00305 49040.731 49040.731 917.2379 917.2379 27000 -12746.399 -12746.399 -12921.916 -12921.916 339.5497 339.5497 49147.423 49147.423 -1395.1871 -1395.1871 Loop time of 27.2322 on 1 procs for 1000 steps with 4000 atoms Performance: 3.173 ns/day, 7.564 hours/ns, 36.721 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.756 | 26.756 | 26.756 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090878 | 0.090878 | 0.090878 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25762 | 0.25762 | 0.25762 | 0.0 | 0.95 Other | | 0.128 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894474 ave 894474 max 894474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894474 Ave neighs/atom = 223.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940764269978, Press = -3.89458704351574 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12746.399 -12746.399 -12921.916 -12921.916 339.5497 339.5497 49147.423 49147.423 -1395.1871 -1395.1871 28000 -12747.082 -12747.082 -12919.46 -12919.46 333.47728 333.47728 49167.047 49167.047 -1832.1579 -1832.1579 Loop time of 28.8311 on 1 procs for 1000 steps with 4000 atoms Performance: 2.997 ns/day, 8.009 hours/ns, 34.685 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.422 | 28.422 | 28.422 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22806 | 0.22806 | 0.22806 | 0.0 | 0.79 Other | | 0.06057 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893880 ave 893880 max 893880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893880 Ave neighs/atom = 223.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934877149329, Press = 1.13467170049962 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12747.082 -12747.082 -12919.46 -12919.46 333.47728 333.47728 49167.047 49167.047 -1832.1579 -1832.1579 29000 -12752.846 -12752.846 -12923.745 -12923.745 330.61694 330.61694 49067.646 49067.646 301.10611 301.10611 Loop time of 28.0909 on 1 procs for 1000 steps with 4000 atoms Performance: 3.076 ns/day, 7.803 hours/ns, 35.599 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.662 | 27.662 | 27.662 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11071 | 0.11071 | 0.11071 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27704 | 0.27704 | 0.27704 | 0.0 | 0.99 Other | | 0.04064 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893698 ave 893698 max 893698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893698 Ave neighs/atom = 223.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94504795657, Press = 0.549353615901977 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12752.846 -12752.846 -12923.745 -12923.745 330.61694 330.61694 49067.646 49067.646 301.10611 301.10611 30000 -12749.428 -12749.428 -12921.308 -12921.308 332.51454 332.51454 49054.309 49054.309 753.45604 753.45604 Loop time of 26.8198 on 1 procs for 1000 steps with 4000 atoms Performance: 3.222 ns/day, 7.450 hours/ns, 37.286 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.392 | 26.392 | 26.392 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070058 | 0.070058 | 0.070058 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31684 | 0.31684 | 0.31684 | 0.0 | 1.18 Other | | 0.04043 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894544 ave 894544 max 894544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894544 Ave neighs/atom = 223.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939467994644, Press = -0.655952665622597 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12749.428 -12749.428 -12921.308 -12921.308 332.51454 332.51454 49054.309 49054.309 753.45604 753.45604 31000 -12750.939 -12750.939 -12923.627 -12923.627 334.07663 334.07663 49082.16 49082.16 -10.10746 -10.10746 Loop time of 26.5293 on 1 procs for 1000 steps with 4000 atoms Performance: 3.257 ns/day, 7.369 hours/ns, 37.694 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.029 | 26.029 | 26.029 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090503 | 0.090503 | 0.090503 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30782 | 0.30782 | 0.30782 | 0.0 | 1.16 Other | | 0.1018 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894426 ave 894426 max 894426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894426 Ave neighs/atom = 223.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852340292804, Press = -2.05852209645726 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12750.939 -12750.939 -12923.627 -12923.627 334.07663 334.07663 49082.16 49082.16 -10.10746 -10.10746 32000 -12747.362 -12747.362 -12922.168 -12922.168 338.17403 338.17403 49163.915 49163.915 -1811.5408 -1811.5408 Loop time of 25.5767 on 1 procs for 1000 steps with 4000 atoms Performance: 3.378 ns/day, 7.105 hours/ns, 39.098 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.169 | 25.169 | 25.169 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1305 | 0.1305 | 0.1305 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23707 | 0.23707 | 0.23707 | 0.0 | 0.93 Other | | 0.04055 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894288 ave 894288 max 894288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894288 Ave neighs/atom = 223.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892233583117, Press = -1.23815108656807 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12747.362 -12747.362 -12922.168 -12922.168 338.17403 338.17403 49163.915 49163.915 -1811.5408 -1811.5408 33000 -12743.262 -12743.262 -12919.908 -12919.908 341.73293 341.73293 49107.788 49107.788 -359.08038 -359.08038 Loop time of 23.3985 on 1 procs for 1000 steps with 4000 atoms Performance: 3.693 ns/day, 6.500 hours/ns, 42.738 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.95 | 22.95 | 22.95 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17102 | 0.17102 | 0.17102 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25739 | 0.25739 | 0.25739 | 0.0 | 1.10 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893630 ave 893630 max 893630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893630 Ave neighs/atom = 223.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929103350831, Press = 2.81381915468141 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12743.262 -12743.262 -12919.908 -12919.908 341.73293 341.73293 49107.788 49107.788 -359.08038 -359.08038 34000 -12750.374 -12750.374 -12922.266 -12922.266 332.53597 332.53597 48992.761 48992.761 2141.3618 2141.3618 Loop time of 25.3543 on 1 procs for 1000 steps with 4000 atoms Performance: 3.408 ns/day, 7.043 hours/ns, 39.441 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP thre threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.807 | 24.807 | 24.807 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09046 | 0.09046 | 0.09046 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30866 | 0.30866 | 0.30866 | 0.0 | 1.22 Other | | 0.02034 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895158 ave 895158 max 895158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895158 Ave neighs/atom = 223.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.546279295512, Press = -0.303854281932905 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12789.34 -12789.34 -12942.486 -12942.486 296.27071 296.27071 49004.26 49004.26 528.41744 528.41744 35000 -12796.071 -12796.071 -12945.513 -12945.513 289.10395 289.10395 49000.708 49000.708 462.12089 462.12089 Loop time of 23.7384 on 1 procs for 1000 steps with 4000 atoms Performance: 3.640 ns/day, 6.594 hours/ns, 42.126 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.367 | 23.367 | 23.367 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070559 | 0.070559 | 0.070559 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28003 | 0.28003 | 0.28003 | 0.0 | 1.18 Other | | 0.02058 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895020 ave 895020 max 895020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895020 Ave neighs/atom = 223.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.492419788202, Press = -0.325211001779216 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12796.071 -12796.071 -12945.513 -12945.513 289.10395 289.10395 49000.708 49000.708 462.12089 462.12089 36000 -12789.44 -12789.44 -12942.603 -12942.603 296.30402 296.30402 49002.747 49002.747 723.08153 723.08153 Loop time of 25.4501 on 1 procs for 1000 steps with 4000 atoms Performance: 3.395 ns/day, 7.069 hours/ns, 39.293 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.852 | 24.852 | 24.852 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19031 | 0.19031 | 0.19031 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38678 | 0.38678 | 0.38678 | 0.0 | 1.52 Other | | 0.0205 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895040 ave 895040 max 895040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895040 Ave neighs/atom = 223.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.474367993448, Press = -0.15650062325614 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12789.44 -12789.44 -12942.603 -12942.603 296.30402 296.30402 49002.747 49002.747 723.08153 723.08153 37000 -12792.599 -12792.599 -12945.701 -12945.701 296.18469 296.18469 48965.798 48965.798 1213.6387 1213.6387 Loop time of 25.1899 on 1 procs for 1000 steps with 4000 atoms Performance: 3.430 ns/day, 6.997 hours/ns, 39.698 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.721 | 24.721 | 24.721 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31757 | 0.31757 | 0.31757 | 0.0 | 1.26 Other | | 0.02043 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895078 ave 895078 max 895078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895078 Ave neighs/atom = 223.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.457398116873, Press = 0.493120150295823 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12792.599 -12792.599 -12945.701 -12945.701 296.18469 296.18469 48965.798 48965.798 1213.6387 1213.6387 38000 -12789.291 -12789.291 -12939.163 -12939.163 289.93608 289.93608 48971.143 48971.143 1402.8951 1402.8951 Loop time of 23.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 3.677 ns/day, 6.527 hours/ns, 42.557 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.067 | 23.067 | 23.067 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19108 | 0.19108 | 0.19108 | 0.0 | 0.81 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21844 | 0.21844 | 0.21844 | 0.0 | 0.93 Other | | 0.02073 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895102 ave 895102 max 895102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895102 Ave neighs/atom = 223.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460333214917, Press = 1.2636167340612 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12789.291 -12789.291 -12939.163 -12939.163 289.93608 289.93608 48971.143 48971.143 1402.8951 1402.8951 39000 -12790.098 -12790.098 -12944.59 -12944.59 298.87645 298.87645 48995.631 48995.631 661.75281 661.75281 Loop time of 21.5842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.330 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.314 | 21.314 | 21.314 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070647 | 0.070647 | 0.070647 | 0.0 | 0.33 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.17873 | 0.17873 | 0.17873 | 0.0 | 0.83 Other | | 0.02087 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895256 ave 895256 max 895256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895256 Ave neighs/atom = 223.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.444067123685, Press = 1.65059781834007 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12790.098 -12790.098 -12944.59 -12944.59 298.87645 298.87645 48995.631 48995.631 661.75281 661.75281 40000 -12798.394 -12798.394 -12947.024 -12947.024 287.53626 287.53626 49016.413 49016.413 -3.2403457 -3.2403457 Loop time of 24.1874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.572 ns/day, 6.719 hours/ns, 41.344 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.719 | 23.719 | 23.719 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29733 | 0.29733 | 0.29733 | 0.0 | 1.23 Other | | 0.06058 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895268 ave 895268 max 895268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895268 Ave neighs/atom = 223.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415791256384, Press = 0.336259957603768 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12798.394 -12798.394 -12947.024 -12947.024 287.53626 287.53626 49016.413 49016.413 -3.2403457 -3.2403457 41000 -12788.954 -12788.954 -12942.578 -12942.578 297.19689 297.19689 49045.469 49045.469 -363.58377 -363.58377 Loop time of 24.1312 on 1 procs for 1000 steps with 4000 atoms Performance: 3.580 ns/day, 6.703 hours/ns, 41.440 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.652 | 23.652 | 23.652 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090703 | 0.090703 | 0.090703 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36776 | 0.367760.25825 | 0.25825 | 0.0 | 1.01 Other | | 0.1003 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894800 ave 894800 max 894800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894800 Ave neighs/atom = 223.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.914683336008, Press = -2.04813325716261 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12774.673 -12774.673 -12933.836 -12933.836 307.91134 307.91134 49017.205 49017.205 628.52732 628.52732 42000 -12769.185 -12769.185 -12932.26 -12932.26 315.48073 315.48073 49048.276 49048.276 166.35415 166.35415 Loop time of 23.0401 on 1 procs for 1000 steps with 4000 atoms Performance: 3.750 ns/day, 6.400 hours/ns, 43.403 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.581 | 22.581 | 22.581 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30789 | 0.30789 | 0.30789 | 0.0 | 1.34 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894826 ave 894826 max 894826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894826 Ave neighs/atom = 223.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912897973392, Press = -2.93914846948323 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12769.185 -12769.185 -12932.26 -12932.26 315.48073 315.48073 49048.276 49048.276 166.35415 166.35415 43000 -12771.386 -12771.386 -12932.309 -12932.309 311.31619 311.31619 49080.48 49080.48 -634.28723 -634.28723 Loop time of 24.0936 on 1 procs for 1000 steps with 4000 atoms Performance: 3.586 ns/day, 6.693 hours/ns, 41.505 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.745 | 23.745 | 23.745 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07029 | 0.07029 | 0.07029 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23771 | 0.23771 | 0.23771 | 0.0 | 0.99 Other | | 0.04034 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894696 ave 894696 max 894696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894696 Ave neighs/atom = 223.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888765817826, Press = -3.11926572865326 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12771.386 -12771.386 -12932.309 -12932.309 311.31619 311.31619 49080.48 49080.48 -634.28723 -634.28723 44000 -12768.76 -12768.76 -12929.743 -12929.743 311.43423 311.43423 49108.247 49108.247 -1055.3993 -1055.3993 Loop time of 19.7403 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.658 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.454 | 19.454 | 19.454 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069879 | 0.069879 | 0.069879 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19642 | 0.19642 | 0.19642 | 0.0 | 1.00 Other | | 0.02019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894408 ave 894408 max 894408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894408 Ave neighs/atom = 223.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891848235678, Press = -2.47742591124915 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12768.76 -12768.76 -12929.743 -12929.743 311.43423 311.43423 49108.247 49108.247 -1055.3993 -1055.3993 45000 -12771.264 -12771.264 -12934.168 -12934.168 315.14751 315.14751 49091.095 49091.095 -891.52457 -891.52457 Loop time of 23.1295 on 1 procs for 1000 steps with 4000 atoms Performance: 3.735 ns/day, 6.425 hours/ns, 43.235 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.761 | 22.761 | 22.761 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23794 | 0.23794 | 0.23794 | 0.0 | 1.03 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894178 ave 894178 max 894178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894178 Ave neighs/atom = 223.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.914233229254, Press = -1.72379115189085 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12771.264 -12771.264 -12934.168 -12934.168 315.14751 315.14751 49091.095 49091.095 -891.52457 -891.52457 46000 -12766.308 -12766.308 -12930.993 -12930.993 318.59536 318.59536 49090.511 49090.511 -638.67058 -638.67058 Loop time of 21.9618 on 1 procs for 1000 steps with 4000 atoms Performance: 3.934 ns/day, 6.101 hours/ns, 45.534 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.633 | 21.633 | 21.633 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13109 | 0.13109 | 0.13109 | 0.0 | 0.60 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.17743 | 0.17743 | 0.17743 | 0.0 | 0.81 Other | | 0.02037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894334 ave 894334 max 894334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894334 Ave neighs/atom = 223.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.958214831523, Press = -1.32778424284886 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12766.308 -12766.308 -12930.993 -12930.993 318.59536 318.59536 49090.511 49090.511 -638.67058 -638.67058 47000 -12776.164 -12776.164 -12933.536 -12933.536 304.44667 304.44667 49068.86 49068.86 -427.70943 -427.70943 Loop time of 20.1108 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.586 hours/ns, 49.724 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.763 | 19.763 | 19.763 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070248 | 0.070248 | 0.070248 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25765 | 0.25765 | 0.25765 | 0.0 | 1.28 Other | | 0.02017 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894338 ave 894338 max 894338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894338 Ave neighs/atom = 223.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931917757186, Press = -0.961906895820417 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12776.164 -12776.164 -12933.536 -12933.536 304.44667 304.44667 49068.86 49068.86 -427.70943 -427.70943 48000 -12769.59 -12769.59 -12932.799 -12932.799 315.73896 315.73896 49074.054 49074.054 -310.35853 -310.35853 Loop time of 20.754 on 1 procs for 1000 steps with 4000 atoms Performance: 4.163 ns/day, 5.765 hours/ns, 48.184 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.366 | 20.366 | 20.366 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09042 | 0.09042 | 0.09042 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27745 | 0.27745 | 0.27745 | 0.0 | 1.34 Other | | 0.0203 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894458 ave 894458 max 894458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894458 Ave neighs/atom = 223.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9147131019, Press = -0.682914093484254 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12769.59 -12769.59 -12932.799 -12932.799 315.73896 315.73896 49074.054 49074.054 -310.35853 -310.35853 49000 -12770.293 -12770.293 -12931.695 -12931.695 312.24375 312.24375 49031.312 49031.312 594.23585 594.23585 Loop time of 22.6773 on 1 procs for 1000 steps with 4000 atoms Performance: 3.810 ns/day, 6.299 hours/ns, 44.097 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.19 | 22.19 | 22.19 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11031 | 0.11031 | 0.11031 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33673 | 0.33673 | 0.33673 | 0.0 | 1.48 Other | | 0.04043 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894640 ave 894640 max 894640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894640 Ave neighs/atom = 223.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889485392518, Press = -0.111155561532384 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12770.293 -12770.293 -12931.695 -12931.695 312.24375 312.24375 49031.312 49031.312 594.23585 594.23585 50000 -12774.658 -12774.658 -12931.953 -12931.953 304.29696 304.29696 48993.652 48993.652 1335.2173 1335.2173 Loop time of 22.6472 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.155 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.138 | 22.138 | 22.138 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12993 | 0.12993 | 0.12993 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35915 | 0.35915 | 0.35915 | 0.0 | 1.59 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894704 ave 894704 max 894704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894704 Ave neighs/atom = 223.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886295358324, Press = -0.569265540307792 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12774.658 -12774.658 -12931.953 -12931.953 304.29696 304.29696 48993.652 48993.652 1335.2173 1335.2173 51000 -12773.093 -12773.093 -12933.033 -12933.033 309.41516 309.41516 48999.209 48999.209 1347.3399 1347.3399 Loop time of 22.5688 on 1 procs for 1000 steps with 4000 atoms Performance: 3.828 ns/day, 6.269 hours/ns, 44.309 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.179 | 22.179 | 22.179 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071277 | 0.071277 | 0.071277 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25789 | 0.25789 | 0.25789 | 0.0 | 1.14 Other | | 0.06036 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895134 ave 895134 max 895134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895134 Ave neighs/atom = 223.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876095687947, Press = -1.08087036869764 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12773.093 -12773.093 -12933.033 -12933.033 309.41516 309.41516 48999.209 48999.209 1347.3399 1347.3399 52000 -12767.123 -12767.123 -12934.872 -12934.872 324.52197 324.52197 49014.148 49014.148 1030.0813 1030.0813 Loop time of 20.9079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.132 ns/day, 5.808 hours/ns, 47.829 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.599 | 20.599 | 20.599 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090214 | 0.090214 | 0.090214 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19777 | 0.19777 | 0.19777 | 0.0 | 0.95 Other | | 0.02039 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894928 ave 894928 max 894928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894928 Ave neighs/atom = 223.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864806170292, Press = -1.3786316622356 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12767.123 -12767.123 -12934.872 -12934.872 324.52197 324.52197 49014.148 49014.148 1030.0813 1030.0813 53000 -12771.801 -12771.801 -12935.589 -12935.589 316.86017 316.86017 49013.669 49013.669 952.49365 952.49365 Loop time of 21.3451 on 1 procs for 1000 steps with 4000 atoms Performance: 4.048 ns/day, 5.929 hours/ns, 46.849 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.975 | 20.975 | 20.975 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070733 | 0.070733 | 0.070733 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27858 | 0.27858 | 0.27858 | 0.0 | 1.31 Other | | 0.02028 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894948 ave 894948 max 894948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894948 Ave neighs/atom = 223.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869978961157, Press = -1.61311482952447 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12771.801 -12771.801 -12935.589 -12935.589 316.86017 316.86017 49013.669 49013.669 952.49365 952.49365 54000 -12768.054 -12768.054 -12930.564 -12930.564 314.38636 314.38636 49035.919 49035.919 494.27553 494.27553 Loop time of 23.7236 on 1 procs for 1000 steps with 4000 atoms Performance: 3.642 ns/day, 6.590 hours/ns, 42.152 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.296 | 23.296 | 23.296 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088187 | 0.088187 | 0.088187 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29861 | 0.29861 | 0.29861 | 0.0 | 1.26 Other | | 0.04049 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894998 ave 894998 max 894998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894998 Ave neighs/atom = 223.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853323714339, Press = -1.97631525789976 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12768.054 -12768.054 -12930.564 -12930.564 314.38636 314.38636 49035.919 49035.919 494.27553 494.27553 55000 -12775.162 -12775.162 -12934.121 -12934.121 307.5168 307.5168 49066.721 49066.721 -299.82486 -299.82486 Loop time of 21.0307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.108 ns/day, 5.842 hours/ns, 47.549 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.681 | 20.681 | 20.681 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050409 | 0.050409 | 0.050409 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27845 | 0.27845 | 0.27845 | 0.0 | 1.32 Other | | 0.02043 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894684 ave 894684 max 894684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894684 Ave neighs/atom = 223.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839357804501, Press = -2.25073490760855 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12775.162 -12775.162 -12934.121 -12934.121 307.5168 307.5168 49066.721 49066.721 -299.82486 -299.82486 56000 -12770.077 -12770.077 -12929.921 -12929.921 309.2277 309.2277 49115.261 49115.261 -1190.3538 -1190.3538 Loop time of 21.1108 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.369 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.597 | 20.597 | 20.597 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39246 | 0.39246 | 0.39246 | 0.0 | 1.86 Other | | 0.02039 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894716 ave 894716 max 894716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894716 Ave neighs/atom = 223.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.821447932982, Press = -2.09443249245579 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12770.077 -12770.077 -12929.921 -12929.921 309.2277 309.2277 49115.261 49115.261 -1190.3538 -1190.3538 57000 -12773.192 -12773.192 -12935.151 -12935.151 313.32029 313.32029 49146.436 49146.436 -2213.0277 -2213.0277 Loop time of 22.4167 on 1 procs for 1000 steps with 4000 atoms Performance: 3.854 ns/day, 6.227 hours/ns, 44.610 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.128 | 22.128 | 22.128 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070476 | 0.070476 | 0.070476 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19797 | 0.19797 | 0.19797 | 0.0 | 0.88 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894170 ave 894170 max 894170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894170 Ave neighs/atom = 223.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.79501958851, Press = -1.54073074452354 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12773.192 -12773.192 -12935.151 -12935.151 313.32029 313.32029 49146.436 49146.436 -2213.0277 -2213.0277 58000 -12767.856 -12767.856 -12932.022 -12932.022 317.58954 317.58954 49107.202 49107.202 -1150.0057 -1150.0057 Loop time of 22.2539 on 1 procs for 1000 steps with 4000 atoms Performance: 3.882 ns/day, 6.182 hours/ns, 44.936 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.945 | 21.945 | 21.945 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070456 | 0.070456 | 0.070456 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21782 | 0.21782 | 0.21782 | 0.0 | 0.98 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893956 ave 893956 max 893956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893956 Ave neighs/atom = 223.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796059889543, Press = -1.04360844415723 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12767.856 -12767.856 -12932.022 -12932.022 317.58954 317.58954 49107.202 49107.202 -1150.0057 -1150.0057 59000 -12770.527 -12770.527 -12931.391 -12931.391 311.20113 311.20113 49078.783 49078.783 -396.48477 -396.48477 Loop time of 19.9633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.328 ns/day, 5.545 hours/ns, 50.092 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.533 | 19.533 | 19.533 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29997 | 0.29997 | 0.29997 | 0.0 | 1.50 Other | | 0.02016 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894068 ave 894068 max 894068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894068 Ave neighs/atom = 223.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805801921294, Press = -0.885974816347371 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12770.527 -12770.527 -12931.391 -12931.391 311.20113 311.20113 49078.783 49078.783 -396.48477 -396.48477 60000 -12766.492 -12766.492 -12929.143 -12929.143 314.65864 314.65864 49070.461 49070.461 -148.5418 -148.5418 Loop time of 19.9047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.239 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.511 | 19.511 | 19.511 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25034 | 0.25034 | 0.25034 | 0.0 | 1.26 Other | | 0.02047 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894416 ave 894416 max 894416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894416 Ave neighs/atom = 223.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.807021703543, Press = -0.812128636084883 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12766.492 -12766.492 -12929.143 -12929.143 314.65864 314.65864 49070.461 49070.461 -148.5418 -148.5418 61000 -12771.037 -12771.037 -12932.143 -12932.143 311.67113 311.67113 49054.948 49054.948 49.654891 49.654891 Loop time of 21.0291 on 1 procs for 1000 steps with 4000 atoms Performance: 4.109 ns/day, 5.841 hours/ns, 47.553 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.661 | 20.661 | 20.661 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070104 | 0.070104 | 0.070104 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25768 | 0.25768 | 0.25768 | 0.0 | 1.23 Other | | 0.04021 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894420 ave 894420 max 894420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894420 Ave neighs/atom = 223.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839505492318, Press = -0.664062681282617 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12771.037 -12771.037 -12932.143 -12932.143 311.67113 311.67113 49054.948 49054.948 49.654891 49.654891 62000 -12763.908 -12763.908 -12930.317 -12930.317 321.93003 321.93003 49022.733 49022.733 956.10151 956.10151 Loop time of 20.6122 on 1 procs for 1000 steps with 4000 atoms Performance: 4.192 ns/day, 5.726 hours/ns, 48.515 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.264 | 20.264 | 20.264 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06033 | 0.06033 | 0.06033 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22755 | 0.22755 | 0.22755 | 0.0 | 1.10 Other | | 0.06044 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894782 ave 894782 max 894782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894782 Ave neighs/atom = 223.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871610736699, Press = -0.245006640548206 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12763.908 -12763.908 -12930.317 -12930.317 321.93003 321.93003 49022.733 49022.733 956.10151 956.10151 63000 -12770.05 -12770.05 -12931.866 -12931.866 313.04294 313.04294 48998.889 48998.889 1340.8207 1340.8207 Loop time of 18.8605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.021 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.492 | 18.492 | 18.492 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073246 | 0.073246 | 0.073246 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27492 | 0.27492 | 0.27492 | 0.0 | 1.46 Other | | 0.02022 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894846 ave 894846 max 894846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894846 Ave neighs/atom = 223.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892398923581, Press = -0.744643059767633 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12770.05 -12770.05 -12931.866 -12931.866 313.04294 313.04294 48998.889 48998.889 1340.8207 1340.8207 64000 -12769.077 -12769.077 -12931.937 -12931.937 315.06215 315.06215 48984.955 48984.955 1731.3487 1731.3487 Loop time of 17.5765 on 1 procs for 1000 steps with 4000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.894 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.282 | 17.282 | 17.282 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051163 | 0.051163 | 0.051163 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22286 | 0.22286 | 0.22286 | 0.0 | 1.27 Other | | 0.02024 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895064 ave 895064 max 895064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895064 Ave neighs/atom = 223.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900362602538, Press = -1.29561870636283 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12769.077 -12769.077 -12931.937 -12931.937 315.06215 315.06215 48984.955 48984.955 1731.3487 1731.3487 65000 -12770.513 -12770.513 -12931.892 -12931.892 312.19889 312.19889 49017.571 49017.571 869.03764 869.03764 Loop time of 21.6523 on 1 procs for 1000 steps with 4000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.185 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.284 | 21.284 | 21.284 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2378 | 0.2378 | 0.2378 | 0.0 | 1.10 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895130 ave 895130 max 895130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895130 Ave neighs/atom = 223.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899487910698, Press = -1.57391012581887 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12770.513 -12770.513 -12931.892 -12931.892 312.19889 312.19889 49017.571 49017.571 869.03764 869.03764 66000 -12766.452 -12766.452 -12928.167 -12928.167 312.84924 312.84924 49057.487 49057.487 51.173003 51.173003 Loop time of 17.5484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.924 ns/day, 4.875 hours/ns, 56.985 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.261 | 17.261 | 17.261 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049913 | 0.049913 | 0.049913 | 0.0 | 0.28 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.21653 | 0.21653 | 0.21653 | 0.0 | 1.23 Other | | 0.02053 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894896 ave 894896 max 894896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894896 Ave neighs/atom = 223.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92359040517, Press = -1.31294076696907 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12766.452 -12766.452 -12928.167 -12928.167 312.84924 312.84924 49057.487 49057.487 51.173003 51.173003 67000 -12776.774 -12776.774 -12933.35 -12933.35 302.90597 302.90597 49055.163 49055.163 -179.25277 -179.25277 Loop time of 18.4903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.082 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.141 | 18.141 | 18.141 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069766 | 0.069766 | 0.069766 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25915 | 0.25915 | 0.25915 | 0.0 | 1.40 Other | | 0.02028 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894556 ave 894556 max 894556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894556 Ave neighs/atom = 223.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901843641301, Press = -1.12927734206783 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12776.774 -12776.774 -12933.35 -12933.35 302.90597 302.90597 49055.163 49055.163 -179.25277 -179.25277 68000 -12772.765 -12772.765 -12932.643 -12932.643 309.29368 309.29368 49063.678 49063.678 -330.22047 -330.22047 Loop time of 17.5632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.937 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 | 17.256 | 17.256 | 17.256 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070204 | 0.070204 | 0.070204 | 0.0 | 0.40 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.21698 | 0.21698 | 0.21698 | 0.0 | 1.24 Other | | 0.02014 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894686 ave 894686 max 894686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894686 Ave neighs/atom = 223.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892150342308, Press = -1.15293002813401 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12772.765 -12772.765 -12932.643 -12932.643 309.29368 309.29368 49063.678 49063.678 -330.22047 -330.22047 69000 -12770.936 -12770.936 -12933.324 -12933.324 314.15011 314.15011 49084.213 49084.213 -687.8232 -687.8232 Loop time of 20.7749 on 1 procs for 1000 steps with 4000 atoms Performance: 4.159 ns/day, 5.771 hours/ns, 48.135 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.331 | 20.331 | 20.331 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12983 | 0.12983 | 0.12983 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29381 | 0.29381 | 0.29381 | 0.0 | 1.41 Other | | 0.02009 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894472 ave 894472 max 894472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894472 Ave neighs/atom = 223.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899233287208, Press = -1.00262338982424 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12770.936 -12770.936 -12933.324 -12933.324 314.15011 314.15011 49084.213 49084.213 -687.8232 -687.8232 70000 -12774.833 -12774.833 -12937.6 -12937.6 314.88363 314.88363 49086.478 49086.478 -857.04286 -857.04286 Loop time of 19.211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.336 hours/ns, 52.053 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.902 | 18.902 | 18.902 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070192 | 0.070192 | 0.070192 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21805 | 0.21805 | 0.21805 | 0.0 | 1.14 Other | | 0.02045 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894508 ave 894508 max 894508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894508 Ave neighs/atom = 223.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907586116566, Press = -0.450243015967744 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12774.833 -12774.833 -12937.6 -12937.6 314.88363 314.88363 49086.478 49086.478 -857.04286 -857.04286 71000 -12769.641 -12769.641 -12931.065 -12931.065 312.28621 312.28621 49067.434 49067.434 -250.59129 -250.59129 Loop time of 19.7583 on 1 procs for 1000 steps with 4000 atoms Performance: 4.373 ns/day, 5.488 hours/ns, 50.612 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.457 | 19.457 | 19.457 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063829 | 0.063829 | 0.063829 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19743 | 0.19743 | 0.19743 | 0.0 | 1.00 Other | | 0.04021 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894636 ave 894636 max 894636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894636 Ave neighs/atom = 223.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881264090688, Press = 0.0535949709027011 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12769.641 -12769.641 -12931.065 -12931.065 312.28621 312.28621 49067.434 49067.434 -250.59129 -250.59129 72000 -12775.341 -12775.341 -12933.637 -12933.637 306.23374 306.23374 49020.903 49020.903 550.14835 550.14835 Loop time of 19.6601 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.865 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.273 | 19.273 | 19.273 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049824 | 0.049824 | 0.049824 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2768 | 0.2768 | 0.2768 | 0.0 | 1.41 Other | | 0.0602 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894636 ave 894636 max 894636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894636 Ave neighs/atom = 223.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870845535583, Press = -0.259290495952486 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12775.341 -12775.341 -12933.637 -12933.637 306.23374 306.23374 49020.903 49020.903 550.14835 550.14835 73000 -12769.53 -12769.53 -12934.595 -12934.595 319.32813 319.32813 49019.461 49019.461 796.00382 796.00382 Loop time of 19.5952 on 1 procs for 1000 steps with 4000 atoms Performance: 4.409 ns/day, 5.443 hours/ns, 51.033 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.207 | 19.207 | 19.207 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23732 | 0.23732 | 0.23732 | 0.0 | 1.21 Other | | 0.04032 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894876 ave 894876 max 894876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894876 Ave neighs/atom = 223.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.865526418733, Press = -0.700968668389834 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12769.53 -12769.53 -12934.595 -12934.595 319.32813 319.32813 49019.461 49019.461 796.00382 796.00382 74000 -12778.877 -12778.877 -12936.604 -12936.604 305.13334 305.13334 49018.449 49018.449 488.73945 488.73945 Loop time of 20.4159 on 1 procs for 1000 steps with 4000 atoms Performance: 4.232 ns/day, 5.671 hours/ns, 48.981 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.068 | 20.068 | 20.068 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069809 | 0.069809 | 0.069809 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23747 | 0.23747 | 0.23747 | 0.0 | 1.16 Other | | 0.04018 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895002 ave 895002 max 895002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895002 Ave neighs/atom = 223.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842252252259, Press = -0.987549102008825 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12778.877 -12778.877 -12936.604 -12936.604 305.13334 305.13334 49018.449 49018.449 488.73945 488.73945 75000 -12767.257 -12767.257 -12934.794 -12934.794 324.1122 324.1122 49049.809 49049.809 179.26637 179.26637 Loop time of 23.6613 on 1 procs for 1000 steps with 4000 atoms Performance: 3.652 ns/day, 6.573 hours/ns, 42.263 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.295 | 23.295 | 23.295 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072017 | 0.072017 | 0.072017 | 0.0 | 0.30 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.27262 | 0.27262 | 0.27262 | 0.0 | 1.15 Other | | 0.02183 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894890 ave 894890 max 894890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894890 Ave neighs/atom = 223.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840511586919, Press = -1.16010094056877 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12767.257 -12767.257 -12934.794 -12934.794 324.1122 324.1122 49049.809 49049.809 179.26637 179.26637 76000 -12768.76 -12768.76 -12933.307 -12933.307 318.32753 318.32753 49070.227 49070.227 -216.1 -216.1 Loop time of 26.0455 on 1 procs for 1000 steps with 4000 atoms Performance: 3.317 ns/day, 7.235 hours/ns, 38.394 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 | 25.533 | 25.533 | 25.533 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3402 | 0.3402 | 0.3402 | 0.0 | 1.31 Other | | 0.04073 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894798 ave 894798 max 894798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894798 Ave neighs/atom = 223.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850077780994, Press = -1.24491787727787 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12768.76 -12768.76 -12933.307 -12933.307 318.32753 318.32753 49070.227 49070.227 -216.1 -216.1 77000 -12767.809 -12767.809 -12928.346 -12928.346 310.56852 310.56852 49092.4 49092.4 -735.72884 -735.72884 Loop time of 25.8831 on 1 procs for 1000 steps with 4000 atoms Performance: 3.338 ns/day, 7.190 hours/ns, 38.635 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.495 | 25.495 | 25.495 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092342 | 0.092342 | 0.092342 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27455 | 0.27455 | 0.27455 | 0.0 | 1.06 Other | | 0.02113 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894610 ave 894610 max 894610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894610 Ave neighs/atom = 223.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889266041767, Press = -1.14564710539863 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12767.809 -12767.809 -12928.346 -12928.346 310.56852 310.56852 49092.4 49092.4 -735.72884 -735.72884 78000 -12770.742 -12770.742 -12934.259 -12934.259 316.33421 316.33421 49114.674 49114.674 -1389.2346 -1389.2346 Loop time of 24.2201 on 1 procs for 1000 steps with 4000 atoms Performance: 3.567 ns/day, 6.728 hours/ns, 41.288 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.785 | 23.785 | 23.785 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092629 | 0.092629 | 0.092629 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30203 | 0.30203 | 0.30203 | 0.0 | 1.25 Other | | 0.04078 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894280 ave 894280 max 894280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894280 Ave neighs/atom = 223.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908721228099, Press = -1.04674245098815 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12770.742 -12770.742 -12934.259 -12934.259 316.33421 316.33421 49114.674 49114.674 -1389.2346 -1389.2346 79000 -12762.024 -12762.024 -12931.059 -12931.059 327.01025 327.01025 49136.203 49136.203 -1630.5867 -1630.5867 Loop time of 22.6479 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.154 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.215 | 22.215 | 22.215 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30197 | 0.30197 | 0.30197 | 0.0 | 1.33 Other | | 0.0209 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894274 ave 894274 max 894274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894274 Ave neighs/atom = 223.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931340929547, Press = -0.494760185031192 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12762.024 -12762.024 -12931.059 -12931.059 327.01025 327.01025 49136.203 49136.203 -1630.5867 -1630.5867 80000 -12771.785 -12771.785 -12930.621 -12930.621 307.27969 307.27969 49086.49 49086.49 -688.12792 -688.12792 Loop time of 20.9029 on 1 procs for 1000 steps with 4000 atoms Performance: 4.133 ns/day, 5.806 hours/ns, 47.840 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.647 | 20.647 | 20.647 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052476 | 0.052476 | 0.052476 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18211 | 0.18211 | 0.18211 | 0.0 | 0.87 Other | | 0.02093 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893996 ave 893996 max 893996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893996 Ave neighs/atom = 223.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94784329138, Press = -0.311016636790202 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12771.785 -12771.785 -12930.621 -12930.621 307.27969 307.27969 49086.49 49086.49 -688.12792 -688.12792 81000 -12769.658 -12769.658 -12931.761 -12931.761 313.59905 313.59905 49061.035 49061.035 58.512132 58.512132 Loop time of 22.425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.853 ns/day, 6.229 hours/ns, 44.593 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.051 | 22.051 | 22.051 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052112 | 0.052112 | 0.052112 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26151 | 0.26151 | 0.26151 | 0.0 | 1.17 Other | | 0.06088 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894450 ave 894450 max 894450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894450 Ave neighs/atom = 223.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.957696318635, Press = -0.651255219298345 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12769.658 -12769.658 -12931.761 -12931.761 313.59905 313.59905 49061.035 49061.035 58.512132 58.512132 82000 -12764.701 -12764.701 -12930.024 -12930.024 319.8294 319.8294 49050.053 49050.053 338.42638 338.42638 Loop time of 18.8099 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.225 hours/ns, 53.164 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.495 | 18.495 | 18.495 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052297 | 0.052297 | 0.052297 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24179 | 0.24179 | 0.24179 | 0.0 | 1.29 Other | | 0.021 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894596 ave 894596 max 894596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894596 Ave neighs/atom = 223.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972715082207, Press = -0.733809620733015 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12764.701 -12764.701 -12930.024 -12930.024 319.8294 319.8294 49050.053 49050.053 338.42638 338.42638 83000 -12772.345 -12772.345 -12932.646 -12932.646 310.11185 310.11185 49024.027 49024.027 604.41553 604.41553 Loop time of 20.3767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.240 ns/day, 5.660 hours/ns, 49.076 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.001 | 20.001 | 20.001 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092265 | 0.092265 | 0.092265 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26236 | 0.26236 | 0.26236 | 0.0 | 1.29 Other | | 0.02123 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894528 ave 894528 max 894528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894528 Ave neighs/atom = 223.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.992601210778, Press = -0.965868600717547 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12772.345 -12772.345 -12932.646 -12932.646 310.11185 310.11185 49024.027 49024.027 604.41553 604.41553 84000 -12774.463 -12774.463 -12934.526 -12934.526 309.65227 309.65227 49038.99 49038.99 251.23714 251.23714 Loop time of 21.3548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.046 ns/day, 5.932 hours/ns, 46.828 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.93 | 20.93 | 20.93 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22122 | 0.22122 | 0.22122 | 0.0 | 1.04 Other | | 0.101 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894802 ave 894802 max 894802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894802 Ave neighs/atom = 223.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.987394509283, Press = -1.26460569321413 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12774.463 -12774.463 -12934.526 -12934.526 309.65227 309.65227 49038.99 49038.99 251.23714 251.23714 85000 -12770.354 -12770.354 -12930.547 -12930.547 309.90535 309.90535 49073.908 49073.908 -385.44741 -385.44741 Loop time of 20.7153 on 1 procs for 1000 steps with 4000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.274 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.359 | 20.359 | 20.359 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052106 | 0.052106 | 0.052106 | 0.0 | 0.25 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.28349 | 0.28349 | 0.28349 | 0.0 | 1.37 Other | | 0.02092 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894746 ave 894746 max 894746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894746 Ave neighs/atom = 223.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.965449437405, Press = -1.38956471259268 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12770.354 -12770.354 -12930.547 -12930.547 309.90535 309.90535 49073.908 49073.908 -385.44741 -385.44741 86000 -12775.123 -12775.123 -12936.366 -12936.366 311.93518 311.93518 49094.066 49094.066 -1158.7051 -1158.7051 Loop time of 21.7812 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.911 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.426 | 21.426 | 21.426 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07272 | 0.07272 | 0.07272 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26178 | 0.26178 | 0.26178 | 0.0 | 1.20 Other | | 0.02114 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894650 ave 894650 max 894650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894650 Ave neighs/atom = 223.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.958608624099, Press = -1.22193121904103 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12775.123 -12775.123 -12936.366 -12936.366 311.93518 311.93518 49094.066 49094.066 -1158.7051 -1158.7051 87000 -12770.892 -12770.892 -12934.852 -12934.852 317.19102 317.19102 49135.36 49135.36 -1895.7535 -1895.7535 Loop time of 17.8633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.981 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.607 | 17.607 | 17.607 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052351 | 0.052351 | 0.052351 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18241 | 0.18241 | 0.18241 | 0.0 | 1.02 Other | | 0.02119 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894302 ave 894302 max 894302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894302 Ave neighs/atom = 223.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963293483805, Press = -0.840442084290815 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12770.892 -12770.892 -12934.852 -12934.852 317.19102 317.19102 49135.36 49135.36 -1895.7535 -1895.7535 88000 -12770.62 -12770.62 -12932.703 -12932.703 313.56081 313.56081 49093.684 49093.684 -966.50368 -966.50368 Loop time of 19.0652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.451 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.81 | 18.81 | 18.81 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07217 | 0.07217 | 0.07217 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.85 Other | | 0.02098 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894072 ave 894072 max 894072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894072 Ave neighs/atom = 223.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979121880857, Press = -0.482925140667566 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12770.62 -12770.62 -12932.703 -12932.703 313.56081 313.56081 49093.684 49093.684 -966.50368 -966.50368 89000 -12770.218 -12770.218 -12930.551 -12930.551 310.174 310.174 49069.415 49069.415 -307.37729 -307.37729 Loop time of 19.3062 on 1 procs for 1000 steps with 4000 atoms Performance: 4.475 ns/day, 5.363 hours/ns, 51.797 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.99 | 18.99 | 18.99 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05232 | 0.05232 | 0.05232 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24248 | 0.24248 | 0.24248 | 0.0 | 1.26 Other | | 0.0209 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894378 ave 894378 max 894378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894378 Ave neighs/atom = 223.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.987511701742, Press = -0.665331090425744 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12770.218 -12770.218 -12930.551 -12930.551 310.174 310.174 49069.415 49069.415 -307.37729 -307.37729 90000 -12775.699 -12775.699 -12934.807 -12934.807 307.80445 307.80445 49050.575 49050.575 -61.794988 -61.794988 Loop time of 19.9534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.117 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.659 | 19.659 | 19.659 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072225 | 0.072225 | 0.072225 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20153 | 0.20153 | 0.20153 | 0.0 | 1.01 Other | | 0.02084 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894324 ave 894324 max 894324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894324 Ave neighs/atom = 223.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961901518291, Press = -0.444416848014908 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12775.699 -12775.699 -12934.807 -12934.807 307.80445 307.80445 49050.575 49050.575 -61.794988 -61.794988 91000 -12770.049 -12770.049 -12931.982 -12931.982 313.2691 313.2691 49013.055 49013.055 901.86986 901.86986 Loop time of 20.5968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.721 hours/ns, 48.551 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.257 | 20.257 | 20.257 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092884 | 0.092884 | 0.092884 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22548 | 0.22548 | 0.22548 | 0.0 | 1.09 Other | | 0.02099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894624 ave 894624 max 894624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894624 Ave neighs/atom = 223.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961813424633, Press = -0.513889570227788 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12770.049 -12770.049 -12931.982 -12931.982 313.2691 313.2691 49013.055 49013.055 901.86986 901.86986 92000 -12770.194 -12770.194 -12930.534 -12930.534 310.18844 310.18844 48979.176 48979.176 1718.4625 1718.4625 Loop time of 18.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.778 ns/day, 5.023 hours/ns, 55.300 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.757 | 17.757 | 17.757 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062206 | 0.062206 | 0.062206 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24299 | 0.24299 | 0.24299 | 0.0 | 1.34 Other | | 0.02086 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894642 ave 894642 max 894642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894642 Ave neighs/atom = 223.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.96186323421, Press = -0.812388651119892 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -12770.194 -12770.194 -12930.534 -12930.534 310.18844 310.18844 48979.176 48979.176 1718.4625 1718.4625 93000 -12768.147 -12768.147 -12931.368 -12931.368 315.76255 315.76255 48983.765 48983.765 1637.4763 1637.4763 Loop time of 17.6366 on 1 procs for 1000 steps with 4000 atoms Performance: 4.899 ns/day, 4.899 hours/ns, 56.700 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.314 | 17.314 | 17.314 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05186 | 0.05186 | 0.05186 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25011 | 0.25011 | 0.25011 | 0.0 | 1.42 Other | | 0.021 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895186 ave 895186 max 895186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895186 Ave neighs/atom = 223.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.960647554647, Press = -1.22204811463564 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -12768.147 -12768.147 -12931.368 -12931.368 315.76255 315.76255 48983.765 48983.765 1637.4763 1637.4763 94000 -12774.237 -12774.237 -12934.111 -12934.111 309.28737 309.28737 49005.29 49005.29 1060.6589 1060.6589 Loop time of 17.305 on 1 procs for 1000 steps with 4000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.787 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.027 | 17.027 | 17.027 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052537 | 0.052537 | 0.052537 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18418 | 0.18418 | 0.18418 | 0.0 | 1.06 Other | | 0.04111 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895180 ave 895180 max 895180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895180 Ave neighs/atom = 223.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934577915519, Press = -1.67881526866137 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -12774.237 -12774.237 -12934.111 -12934.111 309.28737 309.28737 49005.29 49005.29 1060.6589 1060.6589 95000 -12768.824 -12768.824 -12931.48 -12931.48 314.6683 314.6683 49082.275 49082.275 -540.6907 -540.6907 Loop time of 18.2673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.730 ns/day, 5.074 hours/ns, 54.743 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.99 | 17.99 | 17.99 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052417 | 0.052417 | 0.052417 | 0.0 | 0.29 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.20344 | 0.20344 | 0.20344 | 0.0 | 1.11 Other | | 0.02126 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895012 ave 895012 max 895012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895012 Ave neighs/atom = 223.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925827920535, Press = -1.17374126159266 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -12768.824 -12768.824 -12931.48 -12931.48 314.6683 314.6683 49082.275 49082.275 -540.6907 -540.6907 96000 -12775.518 -12775.518 -12935.972 -12935.972 310.40873 310.40873 49087.838 49087.838 -900.13836 -900.13836 Loop time of 18.1238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.034 hours/ns, 55.176 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 | 17.807 | 17.807 | 17.807 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072716 | 0.072716 | 0.072716 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22295 | 0.22295 | 0.22295 | 0.0 | 1.23 Other | | 0.02108 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894364 ave 894364 max 894364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894364 Ave neighs/atom = 223.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913381126276, Press = -0.890273368717972 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -12775.518 -12775.518 -12935.972 -12935.972 310.40873 310.40873 49087.838 49087.838 -900.13836 -900.13836 97000 -12771.108 -12771.108 -12932.388 -12932.388 312.00705 312.00705 49108.569 49108.569 -1123.3519 -1123.3519 Loop time of 16.774 on 1 procs for 1000 steps with 4000 atoms Performance: 5.151 ns/day, 4.659 hours/ns, 59.616 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 | 16.498 | 16.498 | 16.498 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072457 | 0.072457 | 0.072457 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18236 | 0.18236 | 0.18236 | 0.0 | 1.09 Other | | 0.02113 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894402 ave 894402 max 894402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894402 Ave neighs/atom = 223.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91441612097, Press = -0.844367384636039 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -12771.108 -12771.108 -12932.388 -12932.388 312.00705 312.00705 49108.569 49108.569 -1123.3519 -1123.3519 98000 -12763.566 -12763.566 -12927.819 -12927.819 317.75895 317.75895 49127.795 49127.795 -1353.507 -1353.507 Loop time of 17.6978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.882 ns/day, 4.916 hours/ns, 56.504 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.423 | 17.423 | 17.423 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071911 | 0.071911 | 0.071911 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18161 | 0.18161 | 0.18161 | 0.0 | 1.03 Other | | 0.02085 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894388 ave 894388 max 894388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894388 Ave neighs/atom = 223.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922404614784, Press = -0.591263648676724 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -12763.566 -12763.566 -12927.819 -12927.819 317.75895 317.75895 49127.795 49127.795 -1353.507 -1353.507 99000 -12773.148 -12773.148 -12933.834 -12933.834 310.85718 310.85718 49108.554 49108.554 -1333.6001 -1333.6001 Loop time of 17.3971 on 1 procs for 1000 steps with 4000 atoms Performance: 4.966 ns/day, 4.833 hours/ns, 57.481 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.101 | 17.101 | 17.101 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072541 | 0.072541 | 0.072541 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18226 | 0.18226 | 0.18226 | 0.0 | 1.05 Other | | 0.04095 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894036 ave 894036 max 894036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894036 Ave neighs/atom = 223.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940010782379, Press = -0.203865122229609 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -12773.148 -12773.148 -12933.834 -12933.834 310.85718 310.85718 49108.554 49108.554 -1333.6001 -1333.6001 100000 -12769.063 -12769.063 -12931.277 -12931.277 313.81469 313.81469 49083.66 49083.66 -629.34047 -629.34047 Loop time of 18.9893 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.661 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.731 | 18.731 | 18.731 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052961 | 0.052961 | 0.052961 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18378 | 0.18378 | 0.18378 | 0.0 | 0.97 Other | | 0.02116 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894412 ave 894412 max 894412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894412 Ave neighs/atom = 223.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936684440371, Press = 0.128180402916169 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -12769.063 -12769.063 -12931.277 -12931.277 313.81469 313.81469 49083.66 49083.66 -629.34047 -629.34047 101000 -12772.457 -12772.457 -12935.564 -12935.564 315.54101 315.54101 49043.344 49043.344 135.09611 135.09611 Loop time of 16.1084 on 1 procs for 1000 steps with 4000 atoms Performance: 5.364 ns/day, 4.475 hours/ns, 62.080 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 | 15.848 | 15.848 | 15.848 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053191 | 0.053191 | 0.053191 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18634 | 0.18634 | 0.18634 | 0.0 | 1.16 Other | | 0.02115 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894400 ave 894400 max 894400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894400 Ave neighs/atom = 223.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944786386936, Press = -0.246237835649064 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -12772.457 -12772.457 -12935.564 -12935.564 315.54101 315.54101 49043.344 49043.344 135.09611 135.09611 102000 -12765.222 -12765.222 -12931.077 -12931.077 320.85836 320.85836 49039.305 49039.305 516.19615 516.19615 Loop time of 16.2521 on 1 procs for 1000 steps with 4000 atoms Performance: 5.316 ns/day, 4.514 hours/ns, 61.530 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 | 15.992 | 15.992 | 15.992 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072854 | 0.072854 | 0.072854 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 1.02 Other | | 0.02137 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894974 ave 894974 max 894974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894974 Ave neighs/atom = 223.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959691966948, Press = -0.405889901621643 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -12765.222 -12765.222 -12931.077 -12931.077 320.85836 320.85836 49039.305 49039.305 516.19615 516.19615 103000 -12770.814 -12770.814 -12930.791 -12930.791 309.48567 309.48567 49023.339 49023.339 764.98452 764.98452 Loop time of 17.3719 on 1 procs for 1000 steps with 4000 atoms Performance: 4.974 ns/day, 4.826 hours/ns, 57.564 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 | 17.058 | 17.058 | 17.058 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18611 | 0.18611 | 0.18611 | 0.0 | 1.07 Other | | 0.02156 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894890 ave 894890 max 894890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894890 Ave neighs/atom = 223.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959551877909, Press = -0.54854696137701 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -12770.814 -12770.814 -12930.791 -12930.791 309.48567 309.48567 49023.339 49023.339 764.98452 764.98452 104000 -12775.155 -12775.155 -12933.668 -12933.668 306.65426 306.65426 48987.061 48987.061 1345.4915 1345.4915 Loop time of 22.0631 on 1 procs for 1000 steps with 4000 atoms Performance: 3.916 ns/day, 6.129 hours/ns, 45.325 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.586 | 21.586 | 21.586 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094999 | 0.094999 | 0.094999 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34007 | 0.34007 | 0.34007 | 0.0 | 1.54 Other | | 0.04201 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894802 ave 894802 max 894802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894802 Ave neighs/atom = 223.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.957983386447, Press = -0.636154737948615 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -12775.155 -12775.155 -12933.668 -12933.668 306.65426 306.65426 48987.061 48987.061 1345.4915 1345.4915 105000 -12769.652 -12769.652 -12933.69 -12933.69 317.34377 317.34377 48959.092 48959.092 2085.9772 2085.9772 Loop time of 21.6322 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.227 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.254 | 21.254 | 21.254 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07581 | 0.07581 | 0.07581 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24874 | 0.24874 | 0.24874 | 0.0 | 1.15 Other | | 0.05352 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895336 ave 895336 max 895336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895336 Ave neighs/atom = 223.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.938812482425, Press = -1.06638393124982 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -12769.652 -12769.652 -12933.69 -12933.69 317.34377 317.34377 48959.092 48959.092 2085.9772 2085.9772 106000 -12772.194 -12772.194 -12929.843 -12929.843 304.98093 304.98093 49030.389 49030.389 499.63955 499.63955 Loop time of 21.3761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.042 ns/day, 5.938 hours/ns, 46.781 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.968 | 20.968 | 20.968 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1152 | 0.1152 | 0.1152 | 0.0 | 0.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27113 | 0.27113 | 0.27113 | 0.0 | 1.27 Other | | 0.02214 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895516 ave 895516 max 895516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895516 Ave neighs/atom = 223.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944247911325, Press = -1.26319786837372 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -12772.194 -12772.194 -12929.843 -12929.843 304.98093 304.98093 49030.389 49030.389 499.63955 499.63955 107000 -12771.979 -12771.979 -12933.566 -12933.566 312.60099 312.60099 49080.809 49080.809 -640.38625 -640.38625 Loop time of 22.0463 on 1 procs for 1000 steps with 4000 atoms Performance: 3.919 ns/day, 6.124 hours/ns, 45.359 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.602 | 21.602 | 21.602 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094804 | 0.094804 | 0.094804 | 0.0 | 0.43 Output | 0.020091 | 0.020091 | 0.020091 | 0.0 | 0.09 Modify | 0.28732 | 0.28732 | 0.28732 | 0.0 | 1.30 Other | | 0.04208 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894762 ave 894762 max 894762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894762 Ave neighs/atom = 223.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92866955365, Press = -1.09828561837553 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -12771.979 -12771.979 -12933.566 -12933.566 312.60099 312.60099 49080.809 49080.809 -640.38625 -640.38625 108000 -12773.863 -12773.863 -12933.595 -12933.595 309.01267 309.01267 49093.445 49093.445 -901.01516 -901.01516 Loop time of 22.265 on 1 procs for 1000 steps with 4000 atoms Performance: 3.881 ns/day, 6.185 hours/ns, 44.914 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.906 | 21.906 | 21.906 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074446 | 0.074446 | 0.074446 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26233 | 0.26233 | 0.26233 | 0.0 | 1.18 Other | | 0.02171 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894442 ave 894442 max 894442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894442 Ave neighs/atom = 223.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923288293771, Press = -0.815436505421641 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -12773.863 -12773.863 -12933.595 -12933.595 309.01267 309.01267 49093.445 49093.445 -901.01516 -901.01516 109000 -12767.699 -12767.699 -12932.318 -12932.318 318.46691 318.46691 49095.416 49095.416 -912.91603 -912.91603 Loop time of 23.1537 on 1 procs for 1000 steps with 4000 atoms Performance: 3.732 ns/day, 6.432 hours/ns, 43.190 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.706 | 22.706 | 22.706 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.58 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28936 | 0.28936 | 0.28936 | 0.0 | 1.25 Other | | 0.02251 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894360 ave 894360 max 894360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894360 Ave neighs/atom = 223.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906056075033, Press = -0.647968796493968 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -12767.699 -12767.699 -12932.318 -12932.318 318.46691 318.46691 49095.416 49095.416 -912.91603 -912.91603 110000 -12771.274 -12771.274 -12930.712 -12930.712 308.44331 308.44331 49096.612 49096.612 -936.8401 -936.8401 Loop time of 21.4211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.033 ns/day, 5.950 hours/ns, 46.683 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.1 | 21.1 | 21.1 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095227 | 0.095227 | 0.095227 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18416 | 0.18416 | 0.18416 | 0.0 | 0.86 Other | | 0.04213 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894380 ave 894380 max 894380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894380 Ave neighs/atom = 223.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910511485676, Press = -0.538653029387951 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -12771.274 -12771.274 -12930.712 -12930.712 308.44331 308.44331 49096.612 49096.612 -936.8401 -936.8401 111000 -12765.269 -12765.269 -12930.629 -12930.629 319.90075 319.90075 49124.832 49124.832 -1383.8357 -1383.8357 Loop time of 24.0482 on 1 procs for 1000 steps with 4000 atoms Performance: 3.593 ns/day, 6.680 hours/ns, 41.583 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.507 | 23.507 | 23.507 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4007 | 0.4007 | 0.4007 | 0.0 | 1.67 Other | | 0.02227 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894376 ave 894376 max 894376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894376 Ave neighs/atom = 223.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931381335432, Press = -0.129128409280576 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -12765.269 -12765.269 -12930.629 -12930.629 319.90075 319.90075 49124.832 49124.832 -1383.8357 -1383.8357 112000 -12772.985 -12772.985 -12935.113 -12935.113 313.64634 313.64634 49048.313 49048.313 33.997825 33.997825 Loop time of 21.558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.008 ns/day, 5.988 hours/ns, 46.387 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.174 | 21.174 | 21.174 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074955 | 0.074955 | 0.074955 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28723 | 0.28723 | 0.28723 | 0.0 | 1.33 Other | | 0.02209 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894202 ave 894202 max 894202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894202 Ave neighs/atom = 223.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942054547584, Press = 0.189209596375463 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -12772.985 -12772.985 -12935.113 -12935.113 313.64634 313.64634 49048.313 49048.313 33.997825 33.997825 113000 -12767.31 -12767.31 -12926.785 -12926.785 308.51547 308.51547 49031.401 49031.401 566.30945 566.30945 Loop time of 23.7081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.644 ns/day, 6.586 hours/ns, 42.180 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.271 | 23.271 | 23.271 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075679 | 0.075679 | 0.075679 | 0.0 | 0.32 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33941 | 0.33941 | 0.33941 | 0.0 | 1.43 Other | | 0.02222 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894686 ave 894686 max 894686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894686 Ave neighs/atom = 223.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953382920346, Press = -0.309064404681117 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -12767.31 -12767.31 -12926.785 -12926.785 308.51547 308.51547 49031.401 49031.401 566.30945 566.30945 114000 -12773.561 -12773.561 -12936.305 -12936.305 314.83772 314.83772 49015.676 49015.676 813.51784 813.51784 Loop time of 22.7254 on 1 procs for 1000 steps with 4000 atoms Performance: 3.802 ns/day, 6.313 hours/ns, 44.004 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.373 | 22.373 | 22.373 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082608 | 0.082608 | 0.082608 | 0.0 | 0.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.22755 | 0.22755 | 0.22755 | 0.0 | 1.00 Other | | 0.04214 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894738 ave 894738 max 894738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894738 Ave neighs/atom = 223.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95184036147, Press = -0.381530649843305 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -12773.561 -12773.561 -12936.305 -12936.305 314.83772 314.83772 49015.676 49015.676 813.51784 813.51784 115000 -12769.669 -12769.669 -12930.369 -12930.369 310.88458 310.88458 49011.06 49011.06 968.79504 968.79504 Loop time of 23.162 on 1 procs for 1000 steps with 4000 atoms Performance: 3.730 ns/day, 6.434 hours/ns, 43.174 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.853 | 22.853 | 22.853 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075461 | 0.075461 | 0.075461 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.19155 | 0.19155 | 0.19155 | 0.0 | 0.83 Other | | 0.04203 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894894 ave 894894 max 894894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894894 Ave neighs/atom = 223.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952624512327, Press = -0.406039894273197 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -12769.669 -12769.669 -12930.369 -12930.369 310.88458 310.88458 49011.06 49011.06 968.79504 968.79504 116000 -12773.109 -12773.109 -12932.511 -12932.511 308.37382 308.37382 49004.71 49004.71 1012.2203 1012.2203 Loop time of 23.0079 on 1 procs for 1000 steps with 4000 atoms Performance: 3.755 ns/day, 6.391 hours/ns, 43.463 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.683 | 22.683 | 22.683 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074953 | 0.074953 | 0.074953 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22822 | 0.22822 | 0.22822 | 0.0 | 0.99 Other | | 0.02207 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894872 ave 894872 max 894872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894872 Ave neighs/atom = 223.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953038071404, Press = -0.541286919716535 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -12773.109 -12773.109 -12932.511 -12932.511 308.37382 308.37382 49004.71 49004.71 1012.2203 1012.2203 117000 -12773.377 -12773.377 -12934.68 -12934.68 312.05107 312.05107 48984.276 48984.276 1524.7844 1524.7844 Loop time of 18.7943 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.221 hours/ns, 53.208 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.467 | 18.467 | 18.467 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075675 | 0.075675 | 0.075675 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22876 | 0.22876 | 0.22876 | 0.0 | 1.22 Other | | 0.02239 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894902 ave 894902 max 894902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894902 Ave neighs/atom = 223.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949159192118, Press = -0.904720975552799 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -12773.377 -12773.377 -12934.68 -12934.68 312.05107 312.05107 48984.276 48984.276 1524.7844 1524.7844 118000 -12768.555 -12768.555 -12931.937 -12931.937 316.07211 316.07211 49032.461 49032.461 448.5711 448.5711 Loop time of 22.5214 on 1 procs for 1000 steps with 4000 atoms Performance: 3.836 ns/day, 6.256 hours/ns, 44.402 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.076 | 22.076 | 22.076 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095287 | 0.095287 | 0.095287 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30785 | 0.30785 | 0.30785 | 0.0 | 1.37 Other | | 0.04199 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895132 ave 895132 max 895132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895132 Ave neighs/atom = 223.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931542740494, Press = -0.948790504603452 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -12768.555 -12768.555 -12931.937 -12931.937 316.07211 316.07211 49032.461 49032.461 448.5711 448.5711 119000 -12774.879 -12774.879 -12937.245 -12937.245 314.10713 314.10713 49069.004 49069.004 -536.67296 -536.67296 Loop time of 20.4159 on 1 procs for 1000 steps with 4000 atoms Performance: 4.232 ns/day, 5.671 hours/ns, 48.981 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 | 20.031 | 20.031 | 20.031 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091671 | 0.091671 | 0.091671 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27118 | 0.27118 | 0.27118 | 0.0 | 1.33 Other | | 0.0221 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894844 ave 894844 max 894844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894844 Ave neighs/atom = 223.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925982791705, Press = -0.889042399625507 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -12774.879 -12774.879 -12937.245 -12937.245 314.10713 314.10713 49069.004 49069.004 -536.67296 -536.67296 120000 -12770.92 -12770.92 -12933.466 -12933.466 314.45676 314.45676 49103.289 49103.289 -1243.5788 -1243.5788 Loop time of 18.2782 on 1 procs for 1000 steps with 4000 atoms Performance: 4.727 ns/day, 5.077 hours/ns, 54.710 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.992 | 17.992 | 17.992 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056486 | 0.056486 | 0.056486 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20778 | 0.20778 | 0.20778 | 0.0 | 1.14 Other | | 0.02203 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894550 ave 894550 max 894550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894550 Ave neighs/atom = 223.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934146250281, Press = -0.740562410151784 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -12770.92 -12770.92 -12933.466 -12933.466 314.45676 314.45676 49103.289 49103.289 -1243.5788 -1243.5788 121000 -12771.511 -12771.511 -12933.105 -12933.105 312.61475 312.61475 49090.096 49090.096 -1025.3802 -1025.3802 Loop time of 20.3087 on 1 procs for 1000 steps with 4000 atoms Performance: 4.254 ns/day, 5.641 hours/ns, 49.240 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.003 | 20.003 | 20.003 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095224 | 0.095224 | 0.095224 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18888 | 0.18888 | 0.18888 | 0.0 | 0.93 Other | | 0.02207 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894502 ave 894502 max 894502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894502 Ave neighs/atom = 223.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.947419369617, Press = -0.582046507776737 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -12771.511 -12771.511 -12933.105 -12933.105 312.61475 312.61475 49090.096 49090.096 -1025.3802 -1025.3802 122000 -12774.314 -12774.314 -12932.215 -12932.215 305.46897 305.46897 49061.717 49061.717 -353.78441 -353.78441 Loop time of 23.0093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.755 ns/day, 6.391 hours/ns, 43.461 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.585 | 22.585 | 22.585 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074664 | 0.074664 | 0.074664 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30738 | 0.30738 | 0.30738 | 0.0 | 1.34 Other | | 0.04209 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894384 ave 894384 max 894384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894384 Ave neighs/atom = 223.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95254366819, Press = -0.553496315970069 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -12774.314 -12774.314 -12932.215 -12932.215 305.46897 305.46897 49061.717 49061.717 -353.78441 -353.78441 123000 -12769.997 -12769.997 -12930.867 -12930.867 311.21416 311.21416 49074.382 49074.382 -414.90904 -414.90904 Loop time of 21.1362 on 1 procs for 1000 steps with 4000 atoms Performance: 4.088 ns/day, 5.871 hours/ns, 47.312 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.721 | 20.721 | 20.721 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11526 | 0.11526 | 0.11526 | 0.0 | 0.55 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.27782 | 0.27782 | 0.27782 | 0.0 | 1.31 Other | | 0.02177 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894588 ave 894588 max 894588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894588 Ave neighs/atom = 223.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953126567207, Press = -0.437699509932807 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -12769.997 -12769.997 -12930.867 -12930.867 311.21416 311.21416 49074.382 49074.382 -414.90904 -414.90904 124000 -12771.514 -12771.514 -12932.157 -12932.157 310.77522 310.77522 49074.326 49074.326 -495.65255 -495.65255 Loop time of 21.2654 on 1 procs for 1000 steps with 4000 atoms Performance: 4.063 ns/day, 5.907 hours/ns, 47.025 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.88 | 20.88 | 20.88 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22902 | 0.22902 | 0.22902 | 0.0 | 1.08 Other | | 0.02197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894310 ave 894310 max 894310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894310 Ave neighs/atom = 223.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94909483439, Press = -0.353822504520581 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -12771.514 -12771.514 -12932.157 -12932.157 310.77522 310.77522 49074.326 49074.326 -495.65255 -495.65255 125000 -12767.687 -12767.687 -12930.58 -12930.58 315.12634 315.12634 49070.368 49070.368 -391.06883 -391.06883 Loop time of 19.5067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.264 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.132 | 19.132 | 19.132 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095119 | 0.095119 | 0.095119 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23713 | 0.23713 | 0.23713 | 0.0 | 1.22 Other | | 0.04242 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894432 ave 894432 max 894432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894432 Ave neighs/atom = 223.608 Neighbor list builds = 0 Dangerous builds = 0 49055.4014727251 LAMMPS calculation completed