LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52152 3.52152 3.52152 Created orthogonal box = (0 0 0) to (35.2152 35.2152 35.2152) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000488997 secs Initial system volume: 43670.7976237263 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22950.616 -22950.616 -23122.825 -23122.825 333.15 333.15 43670.798 43670.798 4211.9646 4211.9646 1000 -22766.132 -22766.132 -22936.98 -22936.98 330.51782 330.51782 44113.809 44113.809 2459.9576 2459.9576 Loop time of 2256.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 626.765 hours/ns, 0.443 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2256 | 2256 | 2256 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097214 | 0.097214 | 0.097214 | 0.0 | 0.00 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.20931 | 0.20931 | 0.20931 | 0.0 | 0.01 Other | | 0.0186 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22766.132 -22766.132 -22936.98 -22936.98 330.51782 330.51782 44113.809 44113.809 2459.9576 2459.9576 2000 -22777.759 -22777.759 -22951.694 -22951.694 336.48859 336.48859 44141.507 44141.507 -244.53798 -244.53798 Loop time of 2238.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.898 hours/ns, 0.447 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2238.6 | 2238.6 | 2238.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057169 | 0.057169 | 0.057169 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.01 Other | | 0.01827 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325106 ave 325106 max 325106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325106 Ave neighs/atom = 81.2765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22777.759 -22777.759 -22951.694 -22951.694 336.48859 336.48859 44141.507 44141.507 -244.53798 -244.53798 3000 -22777.351 -22777.351 -22944.572 -22944.572 323.50012 323.50012 44152.676 44152.676 -377.2035 -377.2035 Loop time of 2242.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.800 hours/ns, 0.446 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.8 | 2241.8 | 2241.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077195 | 0.077195 | 0.077195 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.01 Other | | 0.01821 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324770 ave 324770 max 324770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324770 Ave neighs/atom = 81.1925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22777.351 -22777.351 -22944.572 -22944.572 323.50012 323.50012 44152.676 44152.676 -377.2035 -377.2035 4000 -22775.32 -22775.32 -22945.551 -22945.551 329.32352 329.32352 44154.846 44154.846 -412.53272 -412.53272 Loop time of 2237.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.614 hours/ns, 0.447 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 | 2237.5 | 2237.5 | 2237.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057048 | 0.057048 | 0.057048 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25047 | 0.25047 | 0.25047 | 0.0 | 0.01 Other | | 0.03832 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324820 ave 324820 max 324820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324820 Ave neighs/atom = 81.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22775.32 -22775.32 -22945.551 -22945.551 329.32352 329.32352 44154.846 44154.846 -412.53272 -412.53272 5000 -22778.915 -22778.915 -22950.966 -22950.966 332.84436 332.84436 44141.766 44141.766 -274.7498 -274.7498 Loop time of 2238.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.909 hours/ns, 0.447 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 | 2238.6 | 2238.6 | 2238.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054819 | 0.054819 | 0.054819 | 0.0 | 0.00 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.17074 | 0.17074 | 0.17074 | 0.0 | 0.01 Other | | 0.03818 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324792 ave 324792 max 324792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324792 Ave neighs/atom = 81.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.34719757745, Press = -19.2071718647051 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22778.915 -22778.915 -22950.966 -22950.966 332.84436 332.84436 44141.766 44141.766 -274.7498 -274.7498 6000 -22773.503 -22773.503 -22946.69 -22946.69 335.04146 335.04146 44159.973 44159.973 -702.2684 -702.2684 Loop time of 2253.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 626.091 hours/ns, 0.444 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2253.7 | 2253.7 | 2253.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036862 | 0.036862 | 0.036862 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17504 | 0.17504 | 0.17504 | 0.0 | 0.01 Other | | 0.01816 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324908 ave 324908 max 324908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324908 Ave neighs/atom = 81.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.641536438637, Press = -14.9025399897984 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22773.503 -22773.503 -22946.69 -22946.69 335.04146 335.04146 44159.973 44159.973 -702.2684 -702.2684 7000 -22778.877 -22778.877 -22951.489 -22951.489 333.92914 333.92914 44138.97 44138.97 -240.44939 -240.44939 Loop time of 2246.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.093 hours/ns, 0.445 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2246.5 | 2246.5 | 2246.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037628 | 0.037628 | 0.037628 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19648 | 0.19648 | 0.19648 | 0.0 | 0.01 Other | | 0.01834 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324802 ave 324802 max 324802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324802 Ave neighs/atom = 81.2005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962608587436, Press = -31.9608158847638 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22778.877 -22778.877 -22951.489 -22951.489 333.92914 333.92914 44138.97 44138.97 -240.44939 -240.44939 8000 -22774.93 -22774.93 -22947.904 -22947.904 334.62928 334.62928 44097.204 44097.204 2203.9552 2203.9552 Loop time of 2255.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 626.398 hours/ns, 0.443 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 | 2254.7 | 2254.7 | 2254.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056581 | 0.056581 | 0.056581 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21282 | 0.21282 | 0.21282 | 0.0 | 0.01 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324950 ave 324950 max 324950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324950 Ave neighs/atom = 81.2375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933037732151, Press = -17.4457062138777 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22774.93 -22774.93 -22947.904 -22947.904 334.62928 334.62928 44097.204 44097.204 2203.9552 2203.9552 9000 -22777.29 -22777.29 -22948.614 -22948.614 331.43879 331.43879 44092.751 44092.751 2196.9728 2196.9728 Loop time of 2237.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.597 hours/ns, 0.447 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 | 2237.5 | 2237.5 | 2237.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037146 | 0.037146 | 0.037146 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16447 | 0.16447 | 0.16447 | 0.0 | 0.01 Other | | 0.01827 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325280 ave 325280 max 325280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325280 Ave neighs/atom = 81.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.544736812329, Press = -0.0604518840888994 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22777.29 -22777.29 -22948.614 -22948.614 331.43879 331.43879 44092.751 44092.751 2196.9728 2196.9728 10000 -22772.717 -22772.717 -22947.056 -22947.056 337.27027 337.27027 44126.55 44126.55 828.76621 828.76621 Loop time of 2241.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.614 hours/ns, 0.446 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.1 | 2241.1 | 2241.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037222 | 0.037222 | 0.037222 | 0.0 | 0.00 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.21412 | 0.21412 | 0.21412 | 0.0 | 0.01 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325166 ave 325166 max 325166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325166 Ave neighs/atom = 81.2915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928962295923, Press = 3.85654578175946 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22772.717 -22772.717 -22947.056 -22947.056 337.27027 337.27027 44126.55 44126.55 828.76621 828.76621 11000 -22775.518 -22775.518 -22948.701 -22948.701 335.03519 335.03519 44139.428 44139.428 46.927712 46.927712 Loop time of 2224.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.830 hours/ns, 0.450 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 | 2223.9 | 2223.9 | 2223.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057007 | 0.057007 | 0.057007 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25701 | 0.25701 | 0.25701 | 0.0 | 0.01 Other | | 0.0182 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324984 ave 324984 max 324984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324984 Ave neighs/atom = 81.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812712710309, Press = 4.63693477477662 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22775.518 -22775.518 -22948.701 -22948.701 335.03519 335.03519 44139.428 44139.428 46.927712 46.927712 12000 -22779.316 -22779.316 -22947.726 -22947.726 325.79945 325.79945 44138.957 44138.957 73.106043 73.106043 Loop time of 2233.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.458 hours/ns, 0.448 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2233.4 | 2233.4 | 2233.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037794 | 0.037794 | 0.037794 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17478 | 0.17478 | 0.17478 | 0.0 | 0.01 Other | | 0.01838 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324922 ave 324922 max 324922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324922 Ave neighs/atom = 81.2305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.797760249902, Press = 1.60628139088052 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22779.316 -22779.316 -22947.726 -22947.726 325.79945 325.79945 44138.957 44138.957 73.106043 73.106043 13000 -22774.794 -22774.794 -22947.642 -22947.642 334.38679 334.38679 44147.991 44147.991 -266.09316 -266.09316 Loop time of 2247.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.204 hours/ns, 0.445 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 | 2246.9 | 2246.9 | 2246.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037101 | 0.037101 | 0.037101 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19433 | 0.19433 | 0.19433 | 0.0 | 0.01 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325020 ave 325020 max 325020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325020 Ave neighs/atom = 81.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.58228424985, Press = 0.918908266484142 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22774.794 -22774.794 -22947.642 -22947.642 334.38679 334.38679 44147.991 44147.991 -266.09316 -266.09316 14000 -22784.54 -22784.54 -22950.529 -22950.529 321.11786 321.11786 44142.41 44142.41 -450.27682 -450.27682 Loop time of 2248.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.692 hours/ns, 0.445 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 | 2248.6 | 2248.6 | 2248.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05696 | 0.05696 | 0.05696 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19367 | 0.19367 | 0.19367 | 0.0 | 0.01 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324822 ave 324822 max 324822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324822 Ave neighs/atom = 81.2055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.541974075401, Press = 1.58635419228501 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22784.54 -22784.54 -22950.529 -22950.529 321.11786 321.11786 44142.41 44142.41 -450.27682 -450.27682 15000 -22771.472 -22771.472 -22943.566 -22943.566 332.9258 332.9258 44180.982 44180.982 -1365.9912 -1365.9912 Loop time of 2243.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 623.256 hours/ns, 0.446 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2243.4 | 2243.4 | 2243.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057374 | 0.057374 | 0.057374 | 0.0 | 0.00 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.23636 | 0.23636 | 0.23636 | 0.0 | 0.01 Other | | 0.03828 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324982 ave 324982 max 324982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324982 Ave neighs/atom = 81.2455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.424655294479, Press = 0.106296484936508 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22771.472 -22771.472 -22943.566 -22943.566 332.9258 332.9258 44180.982 44180.982 -1365.9912 -1365.9912 16000 -22777.274 -22777.274 -22950.496 -22950.496 335.10885 335.10885 44186.204 44186.204 -2353.0124 -2353.0124 Loop time of 2246.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.003 hours/ns, 0.445 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2246.1 | 2246.1 | 2246.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057254 | 0.057254 | 0.057254 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.245 | 0.245 | 0.245 | 0.0 | 0.01 Other | | 0.01822 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324758 ave 324758 max 324758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324758 Ave neighs/atom = 81.1895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.552173291174, Press = -4.01929059288306 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22777.274 -22777.274 -22950.496 -22950.496 335.10885 335.10885 44186.204 44186.204 -2353.0124 -2353.0124 17000 -22770.4 -22770.4 -22940.36 -22940.36 328.79874 328.79874 44173.307 44173.307 -809.85734 -809.85734 Loop time of 2243.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 623.186 hours/ns, 0.446 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2243.2 | 2243.2 | 2243.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1957 | 0.1957 | 0.1957 | 0.0 | 0.01 Other | | 0.01831 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324702 ave 324702 max 324702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324702 Ave neighs/atom = 81.1755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785798115925, Press = -8.40893260825319 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22770.4 -22770.4 -22940.36 -22940.36 328.79874 328.79874 44173.307 44173.307 -809.85734 -809.85734 18000 -22778.046 -22778.046 -22947.996 -22947.996 328.77873 328.77873 44120.074 44120.074 982.02503 982.02503 Loop time of 2239.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.014 hours/ns, 0.447 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 | 2239 | 2239 | 2239 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037019 | 0.037019 | 0.037019 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16926 | 0.16926 | 0.16926 | 0.0 | 0.01 Other | | 0.01823 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324748 ave 324748 max 324748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324748 Ave neighs/atom = 81.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919494413993, Press = -3.02220341731822 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22778.046 -22778.046 -22947.996 -22947.996 328.77873 328.77873 44120.074 44120.074 982.02503 982.02503 19000 -22772.82 -22772.82 -22946.304 -22946.304 335.61611 335.61611 44112.864 44112.864 1586.3671 1586.3671 Loop time of 2235.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.978 hours/ns, 0.447 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2235.3 | 2235.3 | 2235.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036828 | 0.036828 | 0.036828 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.01 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325102 ave 325102 max 325102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325102 Ave neighs/atom = 81.2755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031831308323, Press = -0.412344504378549 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22772.82 -22772.82 -22946.304 -22946.304 335.61611 335.61611 44112.864 44112.864 1586.3671 1586.3671 20000 -22777.562 -22777.562 -22947.09 -22947.09 327.96318 327.96318 44097.994 44097.994 2072.512 2072.512 Loop time of 2226.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 618.365 hours/ns, 0.449 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2225.8 | 2225.8 | 2225.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037488 | 0.037488 | 0.037488 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20957 | 0.20957 | 0.20957 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325122 ave 325122 max 325122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325122 Ave neighs/atom = 81.2805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.155723725062, Press = 1.71134010206654 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22777.562 -22777.562 -22947.09 -22947.09 327.96318 327.96318 44097.994 44097.994 2072.512 2072.512 21000 -22772.375 -22772.375 -22948.797 -22948.797 341.2986 341.2986 44128.781 44128.781 610.42333 610.42333 Loop time of 2245.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 623.880 hours/ns, 0.445 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2245.7 | 2245.7 | 2245.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037382 | 0.037382 | 0.037382 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25468 | 0.25468 | 0.25468 | 0.0 | 0.01 Other | | 0.01835 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325136 ave 325136 max 325136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325136 Ave neighs/atom = 81.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221381390167, Press = 3.70881922269222 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22772.375 -22772.375 -22948.797 -22948.797 341.2986 341.2986 44128.781 44128.781 610.42333 610.42333 22000 -22777.631 -22777.631 -22948.55 -22948.55 330.65376 330.65376 44157.376 44157.376 -783.90428 -783.90428 Loop time of 2221.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.083 hours/ns, 0.450 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 | 2221.2 | 2221.2 | 2221.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036944 | 0.036944 | 0.036944 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19436 | 0.19436 | 0.19436 | 0.0 | 0.01 Other | | 0.01809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325060 ave 325060 max 325060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325060 Ave neighs/atom = 81.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339460421612, Press = 3.07126087712646 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22777.631 -22777.631 -22948.55 -22948.55 330.65376 330.65376 44157.376 44157.376 -783.90428 -783.90428 23000 -22774.255 -22774.255 -22946.138 -22946.138 332.51924 332.51924 44176.861 44176.861 -1414.0821 -1414.0821 Loop time of 2067.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 574.429 hours/ns, 0.484 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2067.6 | 2067.6 | 2067.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057063 | 0.057063 | 0.057063 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22917 | 0.22917 | 0.22917 | 0.0 | 0.01 Other | | 0.01807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324790 ave 324790 max 324790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324790 Ave neighs/atom = 81.1975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375801154958, Press = 0.762815787552021 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22774.255 -22774.255 -22946.138 -22946.138 332.51924 332.51924 44176.861 44176.861 -1414.0821 -1414.0821 24000 -22775.875 -22775.875 -22949.982 -22949.982 336.82063 336.82063 44188.62 44188.62 -2267.7989 -2267.7989 Loop time of 2068.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 574.510 hours/ns, 0.484 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2068 | 2068 | 2068 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036993 | 0.036993 | 0.036993 | 0.0 | 0.00 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.01 Other | | 0.01837 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324706 ave 324706 max 324706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324706 Ave neighs/atom = 81.1765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.232320300393, Press = -1.18194359559933 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22775.875 -22775.875 -22949.982 -22949.982 336.82063 336.82063 44188.62 44188.62 -2267.7989 -2267.7989 25000 -22778.712 -22778.712 -22948.524 -22948.524 328.51161 328.51161 44165.601 44165.601 -1181.796 -1181.796 Loop time of 2058.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 571.909 hours/ns, 0.486 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2058.6 | 2058.6 | 2058.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077231 | 0.077231 | 0.077231 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 0.01 Other | | 0.01824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324540 ave 324540 max 324540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324540 Ave neighs/atom = 81.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.219279865911, Press = -3.33410578529862 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22778.712 -22778.712 -22948.524 -22948.524 328.51161 328.51161 44165.601 44165.601 -1181.796 -1181.796 26000 -22772.804 -22772.804 -22945.989 -22945.989 335.03699 335.03699 44143.643 44143.643 123.74729 123.74729 Loop time of 2055.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 570.993 hours/ns, 0.486 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2055.4 | 2055.4 | 2055.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036983 | 0.036983 | 0.036983 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324792 ave 324792 max 324792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324792 Ave neighs/atom = 81.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.116758136923, Press = -2.83671670036568 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22772.804 -22772.804 -22945.989 -22945.989 335.03699 335.03699 44143.643 44143.643 123.74729 123.74729 27000 -22777.034 -22777.034 -22945.387 -2.54067 312.54067 44104.015 44104.015 493.60396 493.60396 Loop time of 2057.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 571.628 hours/ns, 0.486 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2057.6 | 2057.6 | 2057.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07621 | 0.07621 | 0.07621 | 0.0 | 0.00 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.1952 | 0.1952 | 0.1952 | 0.0 | 0.01 Other | | 0.01831 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325536 ave 325536 max 325536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325536 Ave neighs/atom = 81.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.671968233033, Press = 3.75993122231495 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22796.982 -22796.982 -22958.538 -22958.538 312.54067 312.54067 44104.015 44104.015 493.60396 493.60396 28000 -22794.026 -22794.026 -22956.978 -22956.978 315.24156 315.24156 44144.358 44144.358 -1159.7679 -1159.7679 Loop time of 2075.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 576.463 hours/ns, 0.482 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2075 | 2075 | 2075 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036281 | 0.036281 | 0.036281 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.235 | 0.235 | 0.235 | 0.0 | 0.01 Other | | 0.01808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325068 ave 325068 max 325068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325068 Ave neighs/atom = 81.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.733273394501, Press = 0.729505110334027 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22794.026 -22794.026 -22956.978 -22956.978 315.24156 315.24156 44144.358 44144.358 -1159.7679 -1159.7679 29000 -22797.126 -22797.126 -22958.156 -22958.156 311.52216 311.52216 44110.314 44110.314 267.70218 267.70218 Loop time of 1893.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 525.915 hours/ns, 0.528 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1893.1 | 1893.1 | 1893.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036275 | 0.036275 | 0.036275 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15482 | 0.15482 | 0.15482 | 0.0 | 0.01 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324876 ave 324876 max 324876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324876 Ave neighs/atom = 81.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.77817896874, Press = 0.514392475146883 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22797.126 -22797.126 -22958.156 -22958.156 311.52216 311.52216 44110.314 44110.314 267.70218 267.70218 30000 -22798.872 -22798.872 -22960.919 -22960.919 313.49045 313.49045 44091.981 44091.981 830.221 830.221 Loop time of 1894.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.344 hours/ns, 0.528 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1894.6 | 1894.6 | 1894.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036269 | 0.036269 | 0.036269 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.01 Other | | 0.01809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325112 ave 325112 max 325112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325112 Ave neighs/atom = 81.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.717434230442, Press = 1.96503221276797 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22798.872 -22798.872 -22960.919 -22960.919 313.49045 313.49045 44091.981 44091.981 830.221 830.221 31000 -22799.628 -22799.628 -22960.578 -22960.578 311.36818 311.36818 44157.385 44157.385 -2241.2672 -2241.2672 Loop time of 1895.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.613 hours/ns, 0.527 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1895.6 | 1895.6 | 1895.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036246 | 0.036246 | 0.036246 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.01 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325210 ave 325210 max 325210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325210 Ave neighs/atom = 81.3025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.748351151297, Press = 2.94146619380371 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22799.628 -22799.628 -22960.578 -22960.578 311.36818 311.36818 44157.385 44157.385 -2241.2672 -2241.2672 32000 -22794.433 -22794.433 -22958.034 -22958.034 316.49775 316.49775 44135.561 44135.561 -868.09107 -868.09107 Loop time of 1898.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 527.338 hours/ns, 0.527 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1898.2 | 1898.2 | 1898.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035969 | 0.035969 | 0.035969 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.01 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324730 ave 324730 max 324730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324730 Ave neighs/atom = 81.1825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.771843905691, Press = -1.77313540813075 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22794.433 -22794.433 -22958.034 -22958.034 316.49775 316.49775 44135.561 44135.561 -868.09107 -868.09107 33000 -22798.669 -22798.669 -22960.958 -22960.958 313.95917 313.95917 44078.102 44078.102 1506.998 1506.998 Loop time of 1883.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 523.221 hours/ns, 0.531 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1883.3 | 1883.3 | 1883.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065873 | 0.065873 | 0.065873 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17431 | 0.17431 | 0.17431 | 0.0 | 0.01 Other | | 0.01801 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324858 ave 324858 max 324858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324858 Ave neighs/atom = 81.2145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778400790083, Press = 1.5471206158098 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22798.669 -22798.669 -22960.958 -22960.958 313.95917 313.95917 44078.102 44078.102 1506.998 1506.998 34000 -22793.419 -22793.419 -22956.9 -22956.9 316.26558 316.26558 44131.783 44131.783 -633.17658 -633.17658 Loop time of 1889.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.730 hours/ns, 0.529 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888.8 | 1888.8 | 1888.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036263 | 0.036263 | 0.036263 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1981 | 0.1981 | 0.1981 | 0.0 | 0.01 Other | | 0.01817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325244 ave 325244 max 325244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325244 Ave neighs/atom = 81.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.788208103492, Press = 2.04600309163354 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22793.419 -22793.419 -22956.9 -22956.9 316.26558 316.26558 44131.783 44131.783 -633.17658 -633.17658 35000 -22799.087 -22799.087 -22959.414 -22959.414 310.16351 310.16351 44128.933 44128.933 -836.25174 -836.25174 Loop time of 1894.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.272 hours/ns, 0.528 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1894.4 | 1894.4 | 1894.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035978 | 0.035978 | 0.035978 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15924 | 0.15924 | 0.15924 | 0.0 | 0.01 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324778 ave 324778 max 324778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324778 Ave neighs/atom = 81.1945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.802103028042, Press = 0.159521454152547 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22799.087 -22799.087 -22959.414 -22959.414 310.16351 310.16351 44128.933 44128.933 -836.25174 -836.25174 36000 -22795.904 -22795.904 -22957.759 -22957.759 313.11868 313.11868 44046.907 44046.907 3242.213 3242.213 Loop time of 1899.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 527.570 hours/ns, 0.527 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1899 | 1899 | 1899 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036149 | 0.036149 | 0.036149 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.01 Other | | 0.01807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324780 ave 324780 max 324780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324780 Ave neighs/atom = 81.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.773372883441, Press = 0.632456637724786 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22795.904 -22795.904 -22957.759 -22957.759 313.11868 313.11868 44046.907 44046.907 3242.213 3242.213 37000 -22799.23 -22799.23 -22962.464 -22962.464 315.78653 315.78653 44123.352 44123.352 -765.79566 -765.79566 Loop time of 1862.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 517.313 hours/ns, 0.537 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1862.1 | 1862.1 | 1862.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035933 | 0.035933 | 0.035933 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1551 | 0.1551 | 0.1551 | 0.0 | 0.01 Other | | 0.01833 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325398 ave 325398 max 325398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325398 Ave neighs/atom = 81.3495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.726316893005, Press = 3.94032218184267 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22799.23 -22799.23 -22962.464 -22962.464 315.78653 315.78653 44123.352 44123.352 -765.79566 -765.79566 38000 -22798.964 -22798.964 -22959.567 -22959.567 310.69716 310.69716 44144.054 44144.054 -1549.7126 -1549.7126 Loop time of 1886.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.050 hours/ns, 0.530 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1886.3 | 1886.3 | 1886.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036156 | 0.036156 | 0.036156 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19477 | 0.19477 | 0.19477 | 0.0 | 0.01 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324936 ave 324936 max 324936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324936 Ave neighs/atom = 81.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.756586990738, Press = 0.453918497095138 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22798.964 -22798.964 -22959.567 -22959.567 310.69716 310.69716 44144.054 44144.054 -1549.7126 -1549.7126 39000 -22793.084 -22793.084 -22956.697 -22956.697 316.52089 316.52089 44099.919 44099.919 969.15216 969.15216 Loop time of 1878.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 521.734 hours/ns, 0.532 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1878 | 1878 | 1878 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036104 | 0.036104 | 0.036104 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17458 | 0.17458 | 0.17458 | 0.0 | 0.01 Other | | 0.01814 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324822 ave 324822 max 324822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324822 Ave neighs/atom = 81.2055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.804635493156, Press = 0.260832600993989 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22793.084 -22793.084 -22956.697 -22956.697 316.52089 316.52089 44099.919 44099.919 969.15216 969.15216 40000 -22797.712 -22797.712 -22958.762 -22958.762 311.5609 311.5609 44099.236 44099.236 693.66879 693.66879 Loop time of 1725.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 479.233 hours/ns, 0.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1725 | 1725 | 1725 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036222 | 0.036222 | 0.036222 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.01 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325144 ave 325144 max 325144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325144 Ave neighs/atom = 81.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877640217659, Press = 2.0489908809955 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22797.712 -22797.712 -22958.762 -22958.762 311.5609 311.5609 44099.236 44099.236 693.66879 693.66879 41000 -22798.986 -22798.986 -22961.259 -22961.259 313.92829 313.92829 44177.541 44177.541 -3229.4499 -3229.4499 Loop time of 1717.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.168 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1717.6 | 1717.6 | 1717.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036095 | 0.036095 | 0.036095 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.01 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324968 ave 324968 max 324968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324968 Ave neighs/atom = 81.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892444202821, Press = 0.376605747700094 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22798.986 -22798.986 -22961.259 -22961.259 313.92829 313.92829 44177.541 44177.541 -3229.4499 -3229.4499 42000 -22796.734 -22796.734 -22958.938 -22958.938 313.79437 313.79437 44080.592 44080.592 1564.9611 1564.9611 Loop time of 1720.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.950 hours/ns, 0.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1720.4 | 1720.4 | 1720.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036025 | 0.036025 | 0.036025 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.01 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324652 ave 324652 max 324652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324652 Ave neighs/atom = 81.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920097477005, Press = -1.34547427238786 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22796.734 -22796.734 -22958.938 -22958.938 313.79437 313.79437 44080.592 44080.592 1564.9611 1564.9611 43000 -22792.662 -22792.662 -22956.306 -22956.306 316.58031 316.58031 44090.488 44090.488 1390.7887 1390.7887 Loop time of 1718.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.475 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1718.7 | 1718.7 | 1718.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035854 | 0.035854 | 0.035854 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15456 | 0.15456 | 0.15456 | 0.0 | 0.01 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325276 ave 325276 max 325276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325276 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929792012917, Press = 1.89229953085279 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22792.662 -22792.662 -22956.306 -22956.306 316.58031 316.58031 44090.488 44090.488 1390.7887 1390.7887 44000 -22795.931 -22795.931 -22957.911 -22957.911 313.36065 313.36065 44146.462 44146.462 -1456.2184 -1456.2184 Loop time of 1719.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.610 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1719.2 | 1719.2 | 1719.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035943 | 0.035943 | 0.035943 | 0.0 | 0.00 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.01 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325196 ave 325196 max 325196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325196 Ave neighs/atom = 81.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942696553588, Press = 1.19543926404569 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22795.931 -22795.931 -22957.911 -22957.911 313.36065 313.36065 44146.462 44146.462 -1456.2184 -1456.2184 45000 -22796.665 -22796.665 -22959.657 -22959.657 315.32004 315.32004 44115.473 44115.473 -128.73958 -128.73958 Loop time of 1719.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.586 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1719.1 | 1719.1 | 1719.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036203 | 0.036203 | 0.036203 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.01 Other | | 0.01804 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324822 ave 324822 max 324822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324822 Ave neighs/atom = 81.2055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935816639778, Press = -0.182573292357105 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22796.665 -22796.665 -22959.657 -22959.657 315.32004 315.32004 44115.473 44115.473 -128.73958 -128.73958 46000 -22790.096 -22790.096 -22953.775 -22953.775 316.64833 316.64833 44064.348 44064.348 2826.489 2826.489 Loop time of 1718.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.343 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1718.2 | 1718.2 | 1718.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036198 | 0.036198 | 0.036198 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.01 Other | | 0.01812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325002 ave 325002 max 325002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325002 Ave neighs/atom = 81.2505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9714672534, Press = 1.39574141086581 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22790.096 -22790.096 -22953.775 -22953.775 316.64833 316.64833 44064.348 44064.348 2826.489 2826.489 47000 -22797.707 -22797.707 -22958.19 -22958.19 310.46598 310.46598 44156.504 44156.504 -1959.938 -1959.938 Loop time of 1721.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 478.196 hours/ns, 0.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1721.3 | 1721.3 | 1721.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036275 | 0.036275 | 0.036275 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.01 Other | | 0.0182 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325258 ave 325258 max 325258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325258 Ave neighs/atom = 81.3145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.009483356442, Press = 3.1601993417769 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22797.707 -22797.707 -22958.19 -22958.19 310.46598 310.46598 44156.504 44156.504 -1959.938 -1959.938 48000 -22791.548 -22791.548 -22957.122 -22957.122 320.31395 320.31395 44145.053 44145.053 -1192.1222 -1192.1222 Loop time of 1724.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 478.933 hours/ns, 0.580 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1724 | 1724 | 1724 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036046 | 0.036046 | 0.036046 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.01 Other | | 0.01794 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324644 ave 324644 max 324644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324644 Ave neighs/atom = 81.161 Neighbor list builds = 0 Dangerous builds = 0 44114.2653439759 LAMMPS calculation completed 0007568122, Press = 0.357109428879687 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22818.287 -22818.287 -22969.396 -22969.396 292.33046 292.33046 44119.328 44119.328 -1510.0205 -1510.0205 49000 -22816.061 -22816.061 -22968.154 -22968.154 294.23595 294.23595 44060.591 44060.591 1388.6256 1388.6256 Loop time of 1604.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 445.558 hours/ns, 0.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.8 | 1603.8 | 1603.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035639 | 0.035639 | 0.035639 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.01 Other | | 0.01765 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324828 ave 324828 max 324828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324828 Ave neighs/atom = 81.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983654228953, Press = -0.645869052052193 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22816.061 -22816.061 -22968.154 -22968.154 294.23595 294.23595 44060.591 44060.591 1388.6256 1388.6256 50000 -22816.237 -22816.237 -22967.563 -22967.563 292.75076 292.75076 44101.272 44101.272 -490.2766 -490.2766 Loop time of 1711.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.335 hours/ns, 0.584 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1711 | 1711 | 1711 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035878 | 0.035878 | 0.035878 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.01 Other | | 0.01765 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325276 ave 325276 max 325276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325276 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 44086.3529810739 LAMMPS calculation completed