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 = 5.43198 5.43198 5.43198 Created orthogonal box = (0 0 0) to (54.3198 54.3198 54.3198) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000777006 secs Initial system volume: 160278.117432034 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36755.38 -36755.38 -37037.804 -37037.804 273.15 273.15 160278.12 160278.12 1882.1242 1882.1242 1000 -36446.989 -36446.989 -36728.814 -36728.814 272.57041 272.57041 161135.45 161135.45 137.18901 137.18901 Loop time of 68.5586 on 1 procs for 1000 steps with 8000 atoms Performance: 1.260 ns/day, 19.044 hours/ns, 14.586 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.793 | 67.793 | 67.793 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17655 | 0.17655 | 0.17655 | 0.0 | 0.26 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.53479 | 0.53479 | 0.53479 | 0.0 | 0.78 Other | | 0.05467 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36446.989 -36446.989 -36728.814 -36728.814 272.57041 272.57041 161135.45 161135.45 137.18901 137.18901 2000 -36476.039 -36476.039 -36750.062 -36750.062 265.02458 265.02458 161208.28 161208.28 -364.08189 -364.08189 Loop time of 69.2499 on 1 procs for 1000 steps with 8000 atoms Performance: 1.248 ns/day, 19.236 hours/ns, 14.440 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.442 | 68.442 | 68.442 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10409 | 0.10409 | 0.10409 | 0.0 | 0.15 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.62768 | 0.62768 | 0.62768 | 0.0 | 0.91 Other | | 0.0765 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36476.039 -36476.039 -36750.062 -36750.062 265.02458 265.02458 161208.28 161208.28 -364.08189 -364.08189 3000 -36461.802 -36461.802 -36744.627 -36744.627 273.53853 273.53853 161202.24 161202.24 -528.33355 -528.33355 Loop time of 69.5868 on 1 procs for 1000 steps with 8000 atoms Performance: 1.242 ns/day, 19.330 hours/ns, 14.371 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.975 | 68.975 | 68.975 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083006 | 0.083006 | 0.083006 | 0.0 | 0.12 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.47394 | 0.47394 | 0.47394 | 0.0 | 0.68 Other | | 0.05491 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36461.802 -36461.802 -36744.627 -36744.627 273.53853 273.53853 161202.24 161202.24 -528.33355 -528.33355 4000 -36468.695 -36468.695 -36741.953 -36741.953 264.28513 264.28513 161074.48 161074.48 284.98962 284.98962 Loop time of 69.002 on 1 procs for 1000 steps with 8000 atoms Performance: 1.252 ns/day, 19.167 hours/ns, 14.492 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 | 68.19 | 68.19 | 68.19 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15823 | 0.15823 | 0.15823 | 0.0 | 0.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.5939 | 0.5939 | 0.5939 | 0.0 | 0.86 Other | | 0.05958 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36468.695 -36468.695 -36741.953 -36741.953 264.28513 264.28513 161074.48 161074.48 284.98962 284.98962 5000 -36467.76 -36467.76 -36757.959 -36757.959 280.66919 280.66919 161092.3 161092.3 224.56377 224.56377 Loop time of 67.6999 on 1 procs for 1000 steps with 8000 atoms Performance: 1.276 ns/day, 18.806 hours/ns, 14.771 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.163 | 67.163 | 67.163 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.54397 | 0.54397 | 0.54397 | 0.0 | 0.80 Other | | 0.09546 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.686564084759, Press = -251.02012177575 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36340.51 -36340.51 -36681.592 -36681.592 329.88172 329.88172 161294.61 161294.61 194.08491 194.08491 6000 -36338.701 -36338.701 -36682.588 -36682.588 332.59451 332.59451 161458.21 161458.21 -752.61315 -752.61315 Loop time of 67.4496 on 1 procs for 1000 steps with 8000 atoms Performance: 1.281 ns/day, 18.736 hours/ns, 14.826 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.713 | 66.713 | 66.713 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065948 | 0.065948 | 0.065948 | 0.0 | 0.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.61417 | 0.61417 | 0.61417 | 0.0 | 0.91 Other | | 0.05645 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.655930441537, Press = -4.89357427380036 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36338.701 -36338.701 -36682.588 -36682.588 332.59451 332.59451 161458.21 161458.21 -752.61315 -752.61315 7000 -36344.973 -36344.973 -36681.388 -36681.388 325.36774 325.36774 161231.09 161231.09 294.67567 294.67567 Loop time of 68.4911 on 1 procs for 1000 steps with 8000 atoms Performance: 1.261 ns/day, 19.025 hours/ns, 14.600 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.652 | 67.652 | 67.652 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12432 | 0.12432 | 0.12432 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.63968 | 0.63968 | 0.63968 | 0.0 | 0.93 Other | | 0.07481 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.222422764642, Press = 7.92210634645629 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36344.973 -36344.973 -36681.388 -36681.388 325.36774 325.36774 161231.09 161231.09 294.67567 294.67567 8000 -36336.395 -36336.395 -36689.315 -36689.315 341.33123 341.33123 161255.31 161255.31 449.9089 449.9089 Loop time of 78.7208 on 1 procs for 1000 steps with 8000 atoms Performance: 1.098 ns/day, 21.867 hours/ns, 12.703 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.685 | 77.685 | 77.685 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16404 | 0.16404 | 0.16404 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.78709 | 0.78709 | 0.78709 | 0.0 | 1.00 Other | | 0.08469 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.126154153472, Press = -10.0703710066181 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36336.395 -36336.395 -36689.315 -36689.315 341.33123 341.33123 161255.31 161255.31 449.9089 449.9089 9000 -36346.432 -36346.432 -36684.073 -36684.073 326.55407 326.55407 161429.07 161429.07 -803.52936 -803.52936 Loop time of 73.9536 on 1 procs for 1000 steps with 8000 atoms Performance: 1.168 ns/day, 20.543 hours/ns, 13.522 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.225 | 73.225 | 73.225 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084564 | 0.084564 | 0.084564 | 0.0 | 0.11 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.5088 | 0.5088 | 0.5088 | 0.0 | 0.69 Other | | 0.1356 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.141961712912, Press = -0.57295466148831 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36346.432 -36346.432 -36684.073 -36684.073 326.55407 326.55407 161429.07 161429.07 -803.52936 -803.52936 10000 -36336.897 -36336.897 -36678.841 -36678.841 330.71555 330.71555 161254.75 161084.5 332.91513 332.91513 Loop time of 72.5469 on 1 procs for 1000 steps with 8000 atoms Performance: 1.191 ns/day, 20.152 hours/ns, 13.784 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.661 | 71.661 | 71.661 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15578 | 0.15578 | 0.15578 | 0.0 | 0.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.69501 | 0.69501 | 0.69501 | 0.0 | 0.96 Other | | 0.03545 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.141012528938, Press = 3.58238121972997 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36463.979 -36463.979 -36753.35 -36753.35 279.86853 279.86853 161084.5 161084.5 332.91513 332.91513 11000 -36468.08 -36468.08 -36754.849 -36754.849 277.35174 277.35174 161143.78 161143.78 -112.55001 -112.55001 Loop time of 74.1942 on 1 procs for 1000 steps with 8000 atoms Performance: 1.165 ns/day, 20.609 hours/ns, 13.478 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.257 | 73.257 | 73.257 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084702 | 0.084702 | 0.084702 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.75698 | 0.75698 | 0.75698 | 0.0 | 1.02 Other | | 0.0954 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.108890808663, Press = 1.03433764755844 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36468.08 -36468.08 -36754.849 -36754.849 277.35174 277.35174 161143.78 161143.78 -112.55001 -112.55001 12000 -36470.986 -36470.986 -36746.153 -36746.153 266.13049 266.13049 161169.85 161169.85 -341.88355 -341.88355 Loop time of 68.3938 on 1 procs for 1000 steps with 8000 atoms Performance: 1.263 ns/day, 18.998 hours/ns, 14.621 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 | 67.636 | 67.636 | 67.636 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045682 | 0.045682 | 0.045682 | 0.0 | 0.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.63693 | 0.63693 | 0.63693 | 0.0 | 0.93 Other | | 0.07554 | | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067527129555, Press = -1.24861664638765 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36344.076 -36344.076 -36689.298 -36689.298 333.88633 333.88633 161297.19 161297.19 96.103654 96.103654 13000 -36342.827 -36342.827 -36686.729 -36686.729 332.60911 332.60911 161286.96 161286.96 90.361099 90.361099 Loop time of 65.7126 on 1 procs for 1000 steps with 8000 atoms Performance: 1.315 ns/day, 18.253 hours/ns, 15.218 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.918 | 64.918 | 64.918 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045497 | 0.045497 | 0.045497 | 0.0 | 0.07 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.67307 | 0.67307 | 0.67307 | 0.0 | 1.02 Other | | 0.07564 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87334139817, Press = -1.19589761683262 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36342.827 -36342.827 -36686.729 -36686.729 332.60911 332.60911 161286.96 161286.96 90.361099 90.361099 14000 -36343.864 -36343.864 -36687.808 -36687.808 332.64984 332.64984 161302.18 161302.18 71.29639 71.29639 Loop time of 61.6191 on 1 procs for 1000 steps with 8000 atoms Performance: 1.402 ns/day, 17.116 hours/ns, 16.229 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.847 | 60.847 | 60.847 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045311 | 0.045311 | 0.045311 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.63102 | 0.63102 | 0.63102 | 0.0 | 1.02 Other | | 0.09604 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849968386648, Press = -2.35940396220315 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36343.864 -36343.864 -36687.808 -36687.808 332.64984 332.64984 161302.18 161302.18 71.29639 71.29639 15000 -36343.091 -36343.091 -36688 -36688 333.58271 333.58271 161297.36 161297.36 -71.568849 -71.568849 Loop time of 64.3263 on 1 procs for 1000 steps with 8000 atoms Performance: 1.343 ns/day, 17.868 hours/ns, 15.546 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.625 | 63.625 | 63.625 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065624 | 0.065624 | 0.065624 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.55942 | 0.55942 | 0.55942 | 0.0 | 0.87 Other | | 0.07612 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732105274445, Press = 0.760015443755877 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36343.091 -36343.091 -36688 -36688 333.58271 333.58271 161297.36 161297.36 -71.568849 -71.568849 16000 -36341.883 -36341.883 -36686.037 -36686.037 332.853 332.853 161184.41 161184.41 544.15663 544.15663 Loop time of 63.1025 on 1 procs for 1000 steps with 8000 atoms Performance: 1.369 ns/day, 17.528 hours/ns, 15.847 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.378 | 62.378 | 62.378 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065912 | 0.065912 | 0.065912 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.60237 | 0.60237 | 0.60237 | 0.0 | 0.95 Other | | 0.05601 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755046241139, Press = -3.05842183594373 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36341.883 -36341.883 -36686.037 -36686.037 332.853 332.853 161184.41 161184.41 544.15663 544.15663 17000 -36340.184 -36340.184 -36680.521 -36680.521 329.16134 329.16134 161463.77 161463.77 -1028.3735 -1028.3735 Loop time of 60.6725 on 1 procs for 1000 steps with 8000 atoms Performance: 1.424 ns/day, 16.853 hours/ns, 16.482 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.911 | 59.911 | 59.911 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045037 | 0.045037 | 0.045037 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.62045 | 0.62045 | 0.62045 | 0.0 | 1.02 Other | | 0.09617 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.657547429304, Press = -0.767624094116978 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36340.184 -36340.184 -36680.521 -36680.521 329.16134 329.16134 161463.77 161463.77 -1028.3735 -1028.3735 18000 -36346.068 -36346.068 -36688.69 -36688.69 331.37128 331.37128 161265.48 161265.48 176.31183 176.31183 Loop time of 63.4635 on 1 procs for 1000 steps with 8000 atoms Performance: 1.361 ns/day, 17.629 hours/ns, 15.757 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.742 | 62.742 | 62.742 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065278 | 0.065278 | 0.065278 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.62055 | 0.62055 | 0.62055 | 0.0 | 0.98 Other | | 0.03578 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.65596103453, Press = -0.0593213987185266 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36346.068 -36346.068 -36688.69 -36688.69 331.37128 331.37128 161265.48 161265.48 176.31183 176.31183 19000 -36346.789 -36346.789 -36684.532 -36684.532 326.65279 326.65279 161270.44 161270.44 88.237547 88.237547 Loop time of 58.3523 on 1 procs for 1000 steps with 8000 atoms Performance: 1.481 ns/day, 16.209 hours/ns, 17.137 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.73 | 57.73 | 57.73 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085315 | 0.085315 | 0.085315 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50135 | 0.50135 | 0.50135 | 0.0 | 0.86 Other | | 0.03533 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.568086527243, Press = -1.94964782747463 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36346.789 -36346.789 -36684.532 -36684.532 326.65279 326.65279 161270.44 161270.44 88.237547 88.237547 20000 -36343.779 -36343.779 -36690.549 -36690.549 335.38293 335.38293 161359.78 161359.78 -259.86068 -259.86068 Loop time of 63.5134 on 1 procs for 1000 steps with 8000 atoms Performance: 1.360 ns/day, 17.643 hours/ns, 15.745 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.693 | 62.693 | 62.693 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10535 | 0.10535 | 0.10535 | 0.0 | 0.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.6799 | 0.6799 | 0.6799 | 0.0 | 1.07 Other | | 0.03539 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.628706366383, Press = 0.598441378614966 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36343.779 -36343.779 -36690.549 -36690.549 335.38293 335.38293 161359.78 161359.78 -259.86068 -259.86068 21000 -36333.203 -36333.203 -36681.35 -36681.35 336.7146 336.7146 161243.43 161243.43 428.62539 428.62539 Loop time of 58.2955 on 1 procs for 1000 steps with 8000 atoms Performance: 1.482 ns/day, 16.193 hours/ns, 17.154 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.524 | 57.524 | 57.524 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086089 | 0.086089 | 0.086089 | 0.0 | 0.15 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.60946 | 0.60946 | 0.60946 | 0.0 | 1.05 Other | | 0.07547 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730648440378, Press = -1.00063562210727 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36333.203 -36333.203 -36681.35 -36681.35 336.7146 336.7146 161243.43 161243.43 428.62539 428.62539 22000 -36342.484 -36342.484 -36684.602 -36684.602 330.88409 330.88409 161373.32 161373.32 -333.77017 -333.77017 Loop time of 57.3802 on 1 procs for 1000 steps with 8000 atoms Performance: 1.506 ns/day, 15.939 hours/ns, 17.428 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.826 | 56.826 | 56.826 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066165 | 0.066165 | 0.066165 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43203 | 0.43203 | 0.43203 | 0.0 | 0.75 Other | | 0.05591 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786992965318, Press = -0.708922228912087 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36342.484 -36342.484 -36684.602 -36684.602 330.88409 330.88409 161373.32 161373.32 -333.77017 -333.77017 23000 -36335.662 -36335.662 -36681.408 -36681.408 334.39291 334.39291 161285.4 161285.4 199.09576 199.09576 Loop time of 59.2887 on 1 procs for 1000 steps with 8000 atoms Performance: 1.457 ns/day, 16.469 hours/ns, 16.867 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.537 | 58.537 | 58.537 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11632 | 0.11632 | 0.11632 | 0.0 | 0.20 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.52901 | 0.52901 | 0.52901 | 0.0 | 0.89 Other | | 0.1065 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87369982881, Press = -0.0796046416183659 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36335.662 -36335.662 -36681.408 -36681.408 334.39291 334.39291 161285.4 161285.4 199.09576 199.09576 24000 -36343.226 -36343.226 -36691.383 -36691.383 336.72484 336.72484 161237.73 161237.73 481.99106 481.99106 Loop time of 55.2594 on 1 procs for 1000 steps with 8000 atoms Performance: 1.564 ns/day, 15.350 hours/ns, 18.096 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.597 | 54.597 | 54.597 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085653 | 0.085653 | 0.085653 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.4401 | 0.4401 | 0.4401 | 0.0 | 0.80 Other | | 0.1362 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923716994817, Press = -0.948546108567823 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36343.226 -36343.226 -36691.383 -36691.383 336.72484 336.72484 161237.73 161237.73 481.99106 481.99106 25000 -36340.818 -36340.818 -36687.986 -36687.986 335.76841 335.76841 161443.45 161443.45 -688.72567 -688.72567 Loop time of 58.628 on 1 procs for 1000 steps with 8000 atoms Performance: 1.474 ns/day, 16.286 hours/ns, 17.057 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.025 | 58.025 | 58.025 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065914 | 0.065914 | 0.065914 | 0.0 | 0.11 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.50059 | 0.50059 | 0.50059 | 0.0 | 0.85 Other | | 0.03615 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939785870621, Press = -0.6806445651633 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36340.818 -36340.818 -36687.986 -36687.986 335.76841 335.76841 161443.45 161443.45 -688.72567 -688.72567 26000 -36338.281 -36338.281 -36683.826 -36683.826 334.19843 334.19843 161202.27 161202.27 695.17814 695.17814 Loop time of 68.417 on 1 procs for 1000 steps with 8000 atoms Performance: 1.263 ns/day, 19.005 hours/ns, 14.616 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.691 | 67.691 | 67.691 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.54743 | 0.54743 | 0.54743 | 0.0 | 0.80 Other | | 0.06965 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902721198385, Press = 0.456616285375932 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36338.281 -36338.281 -36683.826 -36683.826 334.19843 334.19843 161202.27 161202.27 695.17814 695.17814 27000 -36347.664 -36347.664 -36690.172 -36690.172 331.26098 331.26098 161280.91 161280.91 142.65153 142.65153 Loop time of 66.8289 on 1 procs for 1000 steps with 8000 atoms Performance: 1.293 ns/day, 18.564 hours/ns, 14.964 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.99 | 65.99 | 65.99 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064706 | 0.064706 | 0.064706 | 0.0 | 0.10 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.6786 | 0.6786 | 0.6786 | 0.0 | 1.02 Other | | 0.09532 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883828551686, Press = -1.16345297764658 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36347.664 -36347.664 -36690.172 -36690.172 331.26098 331.26098 161280.91 161280.91 142.65153 142.65153 28000 -36339.145 -36339.145 -36684.679 -36684.679 334.1879 334.1879 161362.12 161362.12 -234.60571 -234.60571 Loop time of 64.1504 on 1 procs for 1000 steps with 8000 atoms Performance: 1.347 ns/day, 17.820 hours/ns, 15.588 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.45 | 63.45 | 63.45 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10557 | 0.10557 | 0.10557 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55928 | 0.55928 | 0.55928 | 0.0 | 0.87 Other | | 0.03562 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940551644497, Press = -0.316844230780731 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36339.145 -36339.145 -36684.679 -36684.679 334.1879 334.1879 161362.12 161362.12 -234.60571 -234.60571 29000 -36337.334 -36337.334 -36684.573 -36684.573 335.83669 335.83669 161294.06 161294.06 60.264066 60.264066 Loop time of 64.2728 on 1 procs for 1000 steps with 8000 atoms Performance: 1.344 ns/day, 17.854 hours/ns, 15.559 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.491 | 63.491 | 63.491 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066549 | 0.066549 | 0.066549 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6594 | 0.6594 | 0.6594 | 0.0 | 1.03 Other | | 0.05554 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952976337456, Press = -0.292203782779312 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36337.334 -36337.334 -36684.573 -36684.573 335.83669 335.83669 161294.06 161294.06 60.264066 60.264066 30000 -36336.167 -36336.167 -36683.098 -36683.098 335.53943 335.53943 161312.57 161312.57 78.290771 78.290771 Loop time of 64.117 on 1 procs for 1000 steps with 8000 atoms Performance: 1.348 ns/day, 17.810 hours/ns, 15.596 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.404 | 63.404 | 63.404 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066239 | 0.066239 | 0.066239 | 0.0 | 0.10 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.57063 | 0.57063 | 0.57063 | 0.0 | 0.89 Other | | 0.07572 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.028602353986, Press = -1.0954083647179 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36336.167 -36336.167 -36683.098 -36683.098 335.53943 335.53943 161312.57 161312.57 78.290771 78.290771 31000 -36340.526 -36340.526 -36690.597 -36690.597 338.5754 338.5754 161431.68 161431.68 -667.65178 -667.65178 Loop time of 61.1646 on 1 procs for 1000 steps with 8000 atoms Performance: 1.413 ns/day, 16.990 hours/ns, 16.349 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.456 | 60.456 | 60.456 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08637 | 0.08637 | 0.08637 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.54532 | 0.54532 | 0.54532 | 0.0 | 0.89 Other | | 0.07704 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 161308.732098278 LAMMPS calculation completed