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 = 3.52247 3.52247 3.52247 Created orthogonal box = (0 0 0) to (35.2247 35.2247 35.2247) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0305111 secs Initial system volume: 43705.9909139024 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17643.104 -17643.104 -17794.636 -17794.636 293.15 293.15 43705.991 43705.991 3703.1889 3703.1889 1000 -17488.446 -17488.446 -17643.26 -17643.26 299.49715 299.49715 44803.311 44803.311 -1054.474 -1054.474 Loop time of 27.0336 on 1 procs for 1000 steps with 4000 atoms Performance: 3.196 ns/day, 7.509 hours/ns, 36.991 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.443 | 26.443 | 26.443 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091738 | 0.091738 | 0.091738 | 0.0 | 0.34 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.47822 | 0.47822 | 0.47822 | 0.0 | 1.77 Other | | 0.02083 | | | 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17488.446 -17488.446 -17643.26 -17643.26 299.49715 299.49715 44803.311 44803.311 -1054.474 -1054.474 2000 -17496.667 -17496.667 -17649.521 -17649.521 295.70684 295.70684 44754.751 44754.751 -277.01683 -277.01683 Loop time of 29.3056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.948 ns/day, 8.140 hours/ns, 34.123 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.706 | 28.706 | 28.706 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070349 | 0.070349 | 0.070349 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.48812 | 0.48812 | 0.48812 | 0.0 | 1.67 Other | | 0.04081 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7881 ave 7881 max 7881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555192 ave 555192 max 555192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555192 Ave neighs/atom = 138.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.667 -17496.667 -17649.521 -17649.521 295.70684 295.70684 44754.751 44754.751 -277.01683 -277.01683 3000 -17497.969 -17497.969 -17645.706 -17645.706 285.80743 285.80743 44736.778 44736.778 1153.5533 1153.5533 Loop time of 28.3702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.045 ns/day, 7.881 hours/ns, 35.248 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.699 | 27.699 | 27.699 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11064 | 0.11064 | 0.11064 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49943 | 0.49943 | 0.49943 | 0.0 | 1.76 Other | | 0.06074 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7955 ave 7955 max 7955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555812 ave 555812 max 555812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555812 Ave neighs/atom = 138.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17497.969 -17497.969 -17645.706 -17645.706 285.80743 285.80743 44736.778 44736.778 1153.5533 1153.5533 4000 -17492.695 -17492.695 -17644.245 -17644.245 293.18342 293.18342 44784.26 44784.26 -574.25717 -574.25717 Loop time of 27.682 on 1 procs for 1000 steps with 4000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.125 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.135 | 27.135 | 27.135 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11121 | 0.11121 | 0.11121 | 0.0 | 0.40 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.39527 | 0.39527 | 0.39527 | 0.0 | 1.43 Other | | 0.04096 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555658 ave 555658 max 555658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555658 Ave neighs/atom = 138.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17492.695 -17492.695 -17644.245 -17644.245 293.18342 293.18342 44784.26 44784.26 -574.25717 -574.25717 5000 -17499.818 -17499.818 -17649.865 -17649.865 290.27622 290.27622 44739.385 44739.385 133.70388 133.70388 Loop time of 28.7876 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.997 hours/ns, 34.737 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Se Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.084 | 28.084 | 28.084 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16107 | 0.16107 | 0.16107 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41949 | 0.41949 | 0.41949 | 0.0 | 1.46 Other | | 0.04108 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7948 ave 7948 max 7948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555072 ave 555072 max 555072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555072 Ave neighs/atom = 138.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.942612063411, Press = 814.392664392299 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17479.91 -17479.91 -17638.866 -17638.866 307.51118 307.51118 44813.49 44813.49 -522.99662 -522.99662 6000 -17472.139 -17472.139 -17634.1 -17634.1 313.32371 313.32371 44871.472 44871.472 -1882.7144 -1882.7144 Loop time of 29.4719 on 1 procs for 1000 steps with 4000 atoms Performance: 2.932 ns/day, 8.187 hours/ns, 33.931 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.777 | 28.777 | 28.777 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14062 | 0.14062 | 0.14062 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51303 | 0.51303 | 0.51303 | 0.0 | 1.74 Other | | 0.04125 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7853 ave 7853 max 7853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555186 ave 555186 max 555186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555186 Ave neighs/atom = 138.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.024749735675, Press = 70.0288477397523 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17472.139 -17472.139 -17634.1 -17634.1 313.32371 313.32371 44871.472 44871.472 -1882.7144 -1882.7144 7000 -17478.383 -17478.383 -17635.126 -17635.126 303.22999 303.22999 44870.195 44870.195 -2279.1346 -2279.1346 Loop time of 29.5367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.925 ns/day, 8.205 hours/ns, 33.856 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.071 | 29.071 | 29.071 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13086 | 0.13086 | 0.13086 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2939 | 0.2939 | 0.2939 | 0.0 | 1.00 Other | | 0.04115 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7940 ave 7940 max 7940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554824 ave 554824 max 554824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554824 Ave neighs/atom = 138.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869601534776, Press = 15.7259949708443 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17478.383 -17478.383 -17635.126 -17635.126 303.22999 303.22999 44870.195 44870.195 -2279.1346 -2279.1346 8000 -17476.113 -17476.113 -17636.479 -17636.479 310.23816 310.23816 44834.419 44834.419 -896.82207 -896.82207 Loop time of 28.1161 on 1 procs for 1000 steps with 4000 atoms Performance: 3.073 ns/day, 7.810 hours/ns, 35.567 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.651 | 27.651 | 27.651 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070336 | 0.070336 | 0.070336 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37233 | 0.37233 | 0.37233 | 0.0 | 1.32 Other | | 0.02279 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7854 ave 7854 max 7854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554930 ave 554930 max 554930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554930 Ave neighs/atom = 138.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.121860700274, Press = 3.51737335711954 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17476.113 -17476.113 -17636.479 -17636.479 310.23816 310.23816 44834.419 44834.419 -896.82207 -896.82207 9000 -17470.911 -17470.911 -17635.405 -17635.405 318.22455 318.22455 44818.208 44818.208 169.69747 169.69747 Loop time of 27.5304 on 1 procs for 1000 steps with 4000 atoms Performance: 3.138 ns/day, 7.647 hours/ns, 36.323 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.877 | 26.877 | 26.877 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19048 | 0.19048 | 0.19048 | 0.0 | 0.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40161 | 0.40161 | 0.40161 | 0.0 | 1.46 Other | | 0.06087 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7908 ave 7908 max 7908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555188 ave 555188 max 555188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555188 Ave neighs/atom = 138.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.235594412134, Press = 11.3965283487045 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17470.911 -17470.911 -17635.405 -17635.405 318.22455 318.22455 44818.208 44818.208 169.69747 169.69747 10000 -17475.836 -17475.836 -17638.044 -17638.044 313.80254 313.80254 44829.188 44829.188 -955.93674 -955.93674 Loop time of 27.5761 on 1 procs for 1000 steps with 4000 atoms Performance: 3.133 ns/day, 7.660 hours/ns, 36.263 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.797 | 26.797 | 26.797 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11491 | 0.11491 | 0.11491 | 0.0 | 0.42 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.56227 | 0.56227 | 0.56227 | 0.0 | 2.04 Other | | 0.1016 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555136 ave 555136 max 555136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555136 Ave neighs/atom = 138.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.64810176216, Press = 9.38702049541721 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17475.836 -17475.836 -17638.044 -17638.044 313.80254 313.80254 44829.188 44829.188 -955.93674 -955.93674 11000 -17475.279 -17475.279 -17636.551 -17636.551 311.99166 311.99166 44789.009 44789.009 1181.1572 1181.1572 Loop time of 27.8021 on 1 procs for 1000 steps with 4000 atoms Performance: 3.108 ns/day, 7.723 hours/ns, 35.969 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.371 | 27.371 | 27.371 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091742 | 0.091742 | 0.091742 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31836 | 0.31836 | 0.31836 | 0.0 | 1.15 Other | | 0.02107 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7911 ave 7911 max 7911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555104 ave 555104 max 555104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555104 Ave neighs/atom = 138.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.486107986481, Press = 9.96703713877886 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17475.279 -17475.279 -17636.551 -17636.551 311.99166 311.99166 44789.009 44789.009 1181.1572 1181.1572 12000 -17482.616 -17482.616 -17641.906 -17641.906 308.15746 308.15746 44786.491 44786.491 202.88324 202.88324 Loop time of 27.5933 on 1 procs for 1000 steps with 4000 atoms Performance: 3.131 ns/day, 7.665 hours/ns, 36.241 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.869 | 26.869 | 26.869 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14108 | 0.14108 | 0.14108 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50248 | 0.50248 | 0.50248 | 0.0 | 1.82 Other | | 0.08092 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555408 ave 555408 max 555408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555408 Ave neighs/atom = 138.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.294311976949, Press = 6.08279394573598 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17482.616 -17482.616 -17641.906 -17641.906 308.15746 308.15746 44786.491 44786.491 202.88324 202.88324 13000 -17473.984 -17473.984 -17637.377 -17637.377 316.09398 316.09398 44795.792 44795.792 777.51526 777.51526 Loop time of 27.1596 on 1 procs for 1000 steps with 4000 atoms Performance: 3.181 ns/day, 7.544 hours/ns, 36.819 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.504 | 26.504 | 26.504 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080865 | 0.080865 | 0.080865 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55405 | 0.55405 | 0.55405 | 0.0 | 2.04 Other | | 0.02115 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7895 ave 7895 max 7895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555336 ave 555336 max 555336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555336 Ave neighs/atom = 138.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.084996785113, Press = 6.0989014295721 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17473.984 -17473.984 -17637.377 -17637.377 316.09398 316.09398 44795.792 44795.792 777.51526 777.51526 14000 -17477.557 -17477.557 -17637.544 -17637.544 309.5071 309.5071 44759 44759 2329.2042 2329.2042 Loop time of 26.3906 on 1 procs for 1000 steps with 4000 atoms Performance: 3.274 ns/day, 7.331 hours/ns, 37.892 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.895 | 25.895 | 25.895 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3231 | 0.3231 | 0.3231 | 0.0 | 1.22 Other | | 0.02141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7937 ave 7937 max 7937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555120 ave 555120 max 555120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555120 Ave neighs/atom = 138.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.971017878805, Press = 8.90509163226592 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17477.557 -17477.557 -17637.544 -17637.544 309.5071 309.5071 44759 44759 2329.2042 2329.2042 15000 -17473.029 -17473.029 -17635.785 -17635.785 314.862 314.862 44814.84 44814.84 306.8893 306.8893 Loop time of 25.2703 on 1 procs for 1000 steps with 4000 atoms Performance: 3.419 ns/day, 7.020 hours/ns, 39.572 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.656 | 24.656 | 24.656 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09087 | 0.09087 | 0.09087 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40236 | 0.40236 | 0.40236 | 0.0 | 1.59 Other | | 0.1212 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7898 ave 7898 max 7898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555426 ave 555426 max 555426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555426 Ave neighs/atom = 138.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952997904833, Press = 12.1423404406886 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17473.029 -17473.029 -17635.785 -17635.785 314.862 314.862 44814.84 44814.84 306.8893 306.8893 16000 -17471.098 -17471.098 -17635.147 -17635.147 317.36438 317.36438 44861.171 44861.171 -1747.6835 -1747.6835 Loop time of 24.817 on 1 procs for 1000 steps with 4000 atoms Performance: 3.481 ns/day, 6.894 hours/ns, 40.295 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 | 24.319 | 24.319 | 24.319 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090868 | 0.090868 | 0.090868 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34575 | 0.34575 | 0.34575 | 0.0 | 1.39 Other | | 0.06124 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7924 ave 7924 max 7924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555030 ave 555030 max 555030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555030 Ave neighs/atom = 138.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013720833081, Press = 8.70939437703412 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17471.098 -17471.098 -17635.147 -17635.147 317.36438 317.36438 44861.171 44861.171 -1747.6835 -1747.6835 17000 -17477.952 -17477.952 -17636.586 -17636.586 306.88685 306.88685 44828.842 44828.842 -745.91703 -745.91703 Loop time of 24.844 on 1 procs for 1000 steps with 4000 atoms Performance: 3.478 ns/day, 6.901 hours/ns, 40.251 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 | 24.484 | 24.484 | 24.484 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11016 | 0.11016 | 0.11016 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20873 | 0.20873 | 0.20873 | 0.0 | 0.84 Other | | 0.04086 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554930 ave 554930 max 554930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554930 Ave neighs/atom = 138.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.178772885481, Press = 4.45328948701767 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17477.952 -17477.952 -17636.586 -17636.586 306.88685 306.88685 44828.842 44828.842 -745.91703 -745.91703 18000 -17471.294 -17471.294 -17635.943 -17635.943 318.52593 318.52593 44850.762 44850.762 -1254.0922 -1254.0922 Loop time of 23.2645 on 1 procs for 1000 steps with 4000 atoms Performance: 3.714 ns/day, 6.462 hours/ns, 42.984 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 | 22.764 | 22.764 | 22.764 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11058 | 0.11058 | 0.11058 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28915 | 0.28915 | 0.28915 | 0.0 | 1.24 Other | | 0.1011 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7906 ave 7906 max 7906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555164 ave 555164 max 555164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555164 Ave neighs/atom = 138.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.2870064503, Press = 3.05174042675202 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17471.294 -17471.294 -17635.943 -17635.943 318.52593 318.52593 44850.762 44850.762 -1254.0922 -1254.0922 19000 -17475.694 -17475.694 -17637.7 -17637.7 313.41148 313.41148 44809.661 44809.661 103.44037 103.44037 Loop time of 22.915 on 1 procs for 1000 steps with 4000 atoms Performance: 3.770 ns/day, 6.365 hours/ns, 43.640 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.412 | 22.412 | 22.412 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10023 | 0.10023 | 0.10023 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3619 | 0.3619 | 0.3619 | 0.0 | 1.58 Other | | 0.04098 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7888 ave 7888 max 7888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555030 ave 555030 max 555030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555030 Ave neighs/atom = 138.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.279882972397, Press = 2.06186532025313 Setting up Verletlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17519.305 -17519.305 -17657.982 -17657.982 268.27963 268.27963 44721.253 44721.253 -1113.7148 -1113.7148 20000 -17516.81 -17516.81 -17660.261 -17660.261 277.51446 277.51446 44677.01 44677.01 524.3543 524.3543 Loop time of 24.0806 on 1 procs for 1000 steps with 4000 atoms Performance: 3.588 ns/day, 6.689 hours/ns, 41.527 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.445 | 23.445 | 23.445 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070893 | 0.070893 | 0.070893 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52379 | 0.52379 | 0.52379 | 0.0 | 2.18 Other | | 0.04125 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7995 ave 7995 max 7995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555948 ave 555948 max 555948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555948 Ave neighs/atom = 138.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466965743853, Press = 4.6129798795867 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17516.81 -17516.81 -17660.261 -17660.261 277.51446 277.51446 44677.01 44677.01 524.3543 524.3543 21000 -17514.559 -17514.559 -17657.405 -17657.405 276.34449 276.34449 44712.769 44712.769 -584.95065 -584.95065 Loop time of 22.6228 on 1 procs for 1000 steps with 4000 atoms Performance: 3.819 ns/day, 6.284 hours/ns, 44.203 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 | 22.115 | 22.115 | 22.115 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090989 | 0.090989 | 0.090989 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39602 | 0.39602 | 0.39602 | 0.0 | 1.75 Other | | 0.02102 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8003 ave 8003 max 8003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556140 ave 556140 max 556140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556140 Ave neighs/atom = 139.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417212281243, Press = -0.504169231943915 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17514.559 -17514.559 -17657.405 -17657.405 276.34449 276.34449 44712.769 44712.769 -584.95065 -584.95065 22000 -17521.335 -17521.335 -17660.635 -17660.635 269.48533 269.48533 44685.062 44685.062 -44.363487 -44.363487 Loop time of 21.5433 on 1 procs for 1000 steps with 4000 atoms Performance: 4.011 ns/day, 5.984 hours/ns, 46.418 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 | 21.07 | 21.07 | 21.07 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090367 | 0.090367 | 0.090367 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3418 | 0.3418 | 0.3418 | 0.0 | 1.59 Other | | 0.04098 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7951 ave 7951 max 7951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555956 ave 555956 max 555956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555956 Ave neighs/atom = 138.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.316262069007, Press = 3.90085785540414 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17521.335 -17521.335 -17660.635 -17660.635 269.48533 269.48533 44685.062 44685.062 -44.363487 -44.363487 23000 -17514.067 -17514.067 -17657.753 -17657.753 277.97164 277.97164 44686.669 44686.669 526.92647 526.92647 Loop time of 21.1644 on 1 procs for 1000 steps with 4000 atoms Performance: 4.082 ns/day, 5.879 hours/ns, 47.249 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 | 20.715 | 20.715 | 20.715 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049532 | 0.049532 | 0.049532 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35961 | 0.35961 | 0.35961 | 0.0 | 1.70 Other | | 0.04065 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7970 ave 7970 max 7970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556128 ave 556128 max 556128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556128 Ave neighs/atom = 139.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.290238840527, Press = 1.66951204815144 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17514.067 -17514.067 -17657.753 -17657.753 277.97164 277.97164 44686.669 44686.669 526.92647 526.92647 24000 -17518.826 -17518.826 -17661.308 -17661.308 275.64128 275.64128 44705.614 44705.614 -1139.3606 -1139.3606 Loop time of 21.7664 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.942 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 | 21.292 | 21.292 | 21.292 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32287 | 0.32287 | 0.32287 | 0.0 | 1.48 Other | | 0.04114 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7954 ave 7954 max 7954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555934 ave 555934 max 555934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555934 Ave neighs/atom = 138.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.273709705257, Press = 1.55068608539798 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17518.826 -17518.826 -17661.308 -17661.308 275.64128 275.64128 44705.614 44705.614 -1139.3606 -1139.3606 25000 -17516.12 -17516.12 -17657.178 -17657.178 272.88654 272.88654 44691.222 44691.222 501.37179 501.37179 Loop time of 21.6102 on 1 procs for 1000 steps with 4000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.275 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 | 21.076 | 21.076 | 21.076 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070796 | 0.070796 | 0.070796 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44259 | 0.44259 | 0.44259 | 0.0 | 2.05 Other | | 0.02111 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8005 ave 8005 max 8005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555992 ave 555992 max 555992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555992 Ave neighs/atom = 138.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.232351780956, Press = 2.70192993517533 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17516.12 -17516.12 -17657.178 -17657.178 272.88654 272.88654 44691.222 44691.222 501.37179 501.37179 26000 -17517.49 -17517.49 -17659.511 -17659.511 274.74998 274.74998 44705.779 44705.779 -645.40309 -645.40309 Loop time of 21.5157 on 1 procs for 1000 steps with 4000 atoms Performance: 4.016 ns/day, 5.977 hours/ns, 46.478 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 | 21.102 | 21.102 | 21.102 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11045 | 0.11045 | 0.11045 | 0.0 | 0.51 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28244 | 0.28244 | 0.28244 | 0.0 | 1.31 Other | | 0.021 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7949 ave 7949 max 7949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555994 ave 555994 max 555994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555994 Ave neighs/atom = 138.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.144535249506, Press = -0.408318805122156 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17517.49 -17517.49 -17659.511 -17659.511 274.74998 274.74998 44705.779 44705.779 -645.40309 -645.40309 27000 -17514.49 -17514.49 -17656.139 -17656.139 274.02819 274.02819 44720.162 44720.162 -575.77283 -575.77283 Loop time of 21.6915 on 1 procs for 1000 steps with 4000 atoms Performance: 3.983 ns/day, 6.025 hours/ns, 46.101 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 | 21.197 | 21.197 | 21.197 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.70 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.3221 | 0.3221 | 0.3221 | 0.0 | 1.48 Other | | 0.0212 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8009 ave 8009 max 8009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556134 ave 556134 max 556134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556134 Ave neighs/atom = 139.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.091912597813, Press = 3.92197414195346 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17514.49 -17514.49 -17656.139 -17656.139 274.02819 274.02819 44720.162 44720.162 -575.77283 -575.77283 28000 -17516.155 -17516.155 -17656.257 -17656.257 271.03511 271.03511 44680.1 44680.1 1163.4591 1163.4591 Loop time of 21.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.045 ns/day, 5.934 hours/ns, 46.812 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 | 21.01 | 21.01 | 21.01 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07002 | 0.07002 | 0.07002 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26129 | 0.26129 | 0.26129 | 0.0 | 1.22 Other | | 0.02106 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7963 ave 7963 max 7963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555982 ave 555982 max 555982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555982 Ave neighs/atom = 138.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.063852054419, Press = 0.471145986539026 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17516.155 -17516.155 -17656.257 -17656.257 271.03511 271.03511 44680.1 44680.1 1163.4591 1163.4591 29000 -17516.724 -17516.724 -17657.051 -17657.051 271.47117 271.47117 44710.851 44710.851 -395.41708 -395.41708 Loop time of 21.7192 on 1 procs for 1000 steps with 4000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.042 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 | 21.242 | 21.242 | 21.242 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34559 | 0.34559 | 0.34559 | 0.0 | 1.59 Other | | 0.02115 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556084 ave 556084 max 556084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556084 Ave neighs/atom = 139.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.084099833782, Press = 1.46412324534342 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17516.724 -17516.724 -17657.051 -17657.051 271.47117 271.47117 44710.851 44710.851 -395.41708 -395.41708 30000 -17514.361 -17514.361 -17655.248 -17655.248 272.5556 272.5556 44705.75 44705.75 169.83364 169.83364 Loop time of 21.5356 on 1 procs for 1000 steps with 4000 atoms Performance: 4.012 ns/day, 5.982 hours/ns, 46.435 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 | 21.022 | 21.022 | 21.022 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.70 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34143 | 0.34143 | 0.34143 | 0.0 | 1.59 Other | | 0.02095 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7981 ave 7981 max 7981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555920 ave 555920 max 555920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555920 Ave neighs/atom = 138.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.096449886722, Press = 1.44698931585132 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17514.361 -17514.361 -17655.248 -17655.248 272.5556 272.5556 44705.75 44705.75 169.83364 169.83364 31000 -17512.79 -17512.79 -17655.181 -17655.181 275.46508 275.46508 44698.235 44698.235 760.11738 760.11738 Loop time of 21.4534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.027 ns/day, 5.959 hours/ns, 46.613 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 | 20.962 | 20.962 | 20.962 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08999 | 0.08999 | 0.08999 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36069 | 0.36069 | 0.36069 | 0.0 | 1.68 Other | | 0.04098 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556004 ave 556004 max 556004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556004 Ave neighs/atom = 139.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.113971758405, Press = 1.24533899624792 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17512.79 -17512.79 -17655.181 -17655.181 275.46508 275.46508 44698.235 44698.235 760.11738 760.11738 32000 -17517.853 -17517.853 -17659.293 -17659.293 273.62489 273.62489 44715.505 44715.505 -1088.5689 -1088.5689 Loop time of 21.4375 on 1 procs for 1000 steps with 4000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.647 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 | 21.025 | 21.025 | 21.025 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26134 | 0.26134 | 0.26134 | 0.0 | 1.22 Other | | 0.02097 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555952 ave 555952 max 555952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555952 Ave neighs/atom = 138.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.180653627199, Press = 1.59878109236168 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17517.853 -17517.853 -17659.293 -17659.293 273.62489 273.62489 44715.505 44715.505 -1088.5689 -1088.5689 33000 -17513.094 -17513.094 -17659.482 -17659.482 283.19797 283.19797 44655.252 44655.252 1774.5449 1774.5449 Loop time of 21.4339 on 1 procs for 1000 steps with 4000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.655 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 | 21.002 | 21.002 | 21.002 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069992 | 0.069992 | 0.069992 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32135 | 0.32135 | 0.32135 | 0.0 | 1.50 Other | | 0.04103 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7955 ave 7955 max 7955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556006 ave 556006 max 556006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556006 Ave neighs/atom = 139.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226226704282, Press = 1.04292455980484 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17513.094 -17513.094 -17659.482 -17659.482 283.19797 283.19797 44655.252 44655.252 1774.5449 1774.5449 34000 -17516.859 -17516.859 -17655.418 -17655.418 268.05191 268.05191 44782.259 44782.259 -3307.4409 -3307.4409 Loop time of 21.4419 on 1 procs for 1000 steps with 4000 atoms Performance: 4.029 ns/day, 5.956 hours/ns, 46.638 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 | 21.108 | 21.108 | 21.108 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091398 | 0.091398 | 0.091398 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2213 | 0.2213 | 0.2213 | 0.0 | 1.03 Other | | 0.02088 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8050 ave 8050 max 8050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556152 ave 556152 max 556152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556152 Ave neighs/atom = 139.038 Neighbor list builds = 0 Dangerous builds = 0 44699.2951167466 LAMMPS calculation completed