LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (40.9 40.9 40.9) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0205019 secs Initial system volume: 68417.9366575167 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11269.144 -11269.144 -11400 -11400 253.15 253.15 68417.937 68417.937 2042.8753 2042.8753 1000 -11134.73 -11134.73 -11267.739 -11267.739 257.31498 257.31498 69436.45 69436.45 846.82086 846.82086 Loop time of 28.2804 on 1 procs for 1000 steps with 4000 atoms Performance: 3.055 ns/day, 7.856 hours/ns, 35.360 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.707 | 27.707 | 27.707 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13811 | 0.13811 | 0.13811 | 0.0 | 0.49 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.41536 | 0.41536 | 0.41536 | 0.0 | 1.47 Other | | 0.01984 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11134.73 -11134.73 -11267.739 -11267.739 257.31498 257.31498 69436.45 69436.45 846.82086 846.82086 2000 -11145.826 -11145.826 -11274.548 -11274.548 249.02095 249.02095 69483.519 69483.519 -768.42845 -768.42845 Loop time of 30.6951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.815 ns/day, 8.526 hours/ns, 32.578 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.14 | 30.14 | 30.14 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078506 | 0.078506 | 0.078506 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43682 | 0.43682 | 0.43682 | 0.0 | 1.42 Other | | 0.04023 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535726 ave 535726 max 535726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535726 Ave neighs/atom = 133.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11145.826 -11145.826 -11274.548 -11274.548 249.02095 249.02095 69483.519 69483.519 -768.42845 -768.42845 3000 -11139.491 -11139.491 -11272.127 -11272.127 256.593 256.593 69406.165 69406.165 889.46158 889.46158 Loop time of 29.9103 on 1 procs for 1000 steps with 4000 atoms Performance: 2.889 ns/day, 8.308 hours/ns, 33.433 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.254 | 29.254 | 29.254 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1589 | 0.1589 | 0.1589 | 0.0 | 0.53 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.41705 | 0.41705 | 0.41705 | 0.0 | 1.39 Other | | 0.08053 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535772 ave 535772 max 535772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535772 Ave neighs/atom = 133.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11139.491 -11139.491 -11272.127 -11272.127 256.593 256.593 69406.165 69406.165 889.46158 889.46158 4000 -11142.613 -11142.613 -11273.301 -11273.301 252.82561 252.82561 69455.436 69455.436 -153.10318 -153.10318 Loop time of 31.3852 on 1 procs for 1000 steps with 4000 atoms Performance: 2.753 ns/day, 8.718 hours/ns, 31.862 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.767 | 30.767 | 30.767 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13956 | 0.13956 | 0.13956 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45784 | 0.45784 | 0.45784 | 0.0 | 1.46 Other | | 0.02041 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535814 ave 535814 max 535814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535814 Ave neighs/atom = 133.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11142.613 -11142.613 -11273.301 -11273.301 252.82561 252.82561 69455.436 69455.436 -153.10318 -153.10318 5000 -11144.769 -11144.769 -11274.93 -11274.93 251.80519 251.80519 69472.978 69472.978 -552.63103 -552.63103 Loop time of 30.5082 on 1 procs for 1000 steps with 4000 atoms Performance: 2.832 ns/day, 8.474 hours/ns, 32.778 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 | 29.97 | 29.97 | 29.97 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099598 | 0.099598 | 0.099598 | 0.0 | 0.33 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.35907 | 0.35907 | 0.35907 | 0.0 | 1.18 Other | | 0.07925 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535800 ave 535800 max 535800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535800 Ave neighs/atom = 133.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 249.143063540177, Press = 81.7428360245065 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11144.769 -11144.769 -11274.93 -11274.93 251.80519 251.80519 69472.978 69472.978 -552.63103 -552.63103 6000 -11141.081 -11141.081 -11272.119 -11272.119 253.50291 253.50291 69407.58 69407.58 836.60412 836.60412 Loop time of 30.3915 on 1 procs for 1000 steps with 4000 atoms Performance: 2.843 ns/day, 8.442 hours/ns, 32.904 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 | 29.719 | 29.719 | 29.719 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13841 | 0.13841 | 0.13841 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4333 | 0.4333 | 0.4333 | 0.0 | 1.43 Other | | 0.1004 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535814 ave 535814 max 535814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535814 Ave neighs/atom = 133.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.044295491836, Press = -1.57144580656101 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11141.081 -11141.081 -11272.119 -11272.119 253.50291 253.50291 69407.58 69407.58 836.60412 836.60412 7000 -11142.424 -11142.424 -11274.922 -11274.922 256.32692 256.32692 69374.378 69374.378 1011.9649 1011.9649 Loop time of 30.2869 on 1 procs for 1000 steps with 4000 atoms Performance: 2.853 ns/day, 8.413 hours/ns, 33.018 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.736 | 29.736 | 29.736 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098838 | 0.098838 | 0.098838 | 0.0 | 0.33 Output | 0.020088 | 0.020088 | 0.020088 | 0.0 | 0.07 Modify | 0.37168 | 0.37168 | 0.37168 | 0.0 | 1.23 Other | | 0.0603 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535894 ave 535894 max 535894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535894 Ave neighs/atom = 133.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.977155486321, Press = 13.7190674595846 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11142.424 -11142.424 -11274.922 -11274.922 256.32692 256.32692 69374.378 69374.378 1011.9649 1011.9649 8000 -11141.013 -11141.013 -11271.189 -11271.189 251.83411 251.83411 69521.762 69521.762 -907.0438 -907.0438 Loop time of 30.2423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.401 hours/ns, 33.066 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.506 | 29.506 | 29.506 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1698 | 0.1698 | 0.1698 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48624 | 0.48624 | 0.48624 | 0.0 | 1.61 Other | | 0.08053 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535904 ave 535904 max 535904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535904 Ave neighs/atom = 133.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.202658088334, Press = 1.83608378130385 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11141.013 -11141.013 -11271.189 -11271.189 251.83411 251.83411 69521.762 69521.762 -907.0438 -907.0438 9000 -11141.44 -11141.44 -11272.402 -11272.402 253.35516 253.35516 69394.781 69394.781 957.81981 957.81981 Loop time of 30.2187 on 1 procs for 1000 steps with 4000 atoms Performance: 2.859 ns/day, 8.394 hours/ns, 33.092 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.607 | 29.607 | 29.607 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078946 | 0.078946 | 0.078946 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49253 | 0.49253 | 0.49253 | 0.0 | 1.63 Other | | 0.04052 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535636 ave 535636 max 535636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535636 Ave neighs/atom = 133.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.212932853752, Press = 1.50585976225802 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11141.44 -11141.44 -11272.402 -11272.402 253.35516 253.35516 69394.781 69394.781 957.81981 957.81981 10000 -11142.168 -11142.168 -11272.917 -11272.917 252.94325 252.94325 69459.162 69459.162 -117.32566 -117.32566 Loop time of 30.2426 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.401 hours/ns, 33.066 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.657 | 29.657 | 29.657 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13804 | 0.13804 | 0.13804 | 0.0 | 0.46 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.40668 | 0.40668 | 0.40668 | 0.0 | 1.34 Other | | 0.04101 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535876 ave 535876 max 535876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535876 Ave neighs/atom = 133.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.045489779164, Press = 3.8003559117112 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11142.168 -11142.168 -11272.917 -11272.917 252.94325 252.94325 69459.162 69459.162 -117.32566 -117.32566 11000 -11139.18 -11139.18 -11270.157 -11270.157 253.38325 253.38325 69512.629 69512.629 -609.36348 -609.36348 Loop time of 31.2495 on 1 procs for 1000 steps with 4000 atoms Performance: 2.765 ns/day, 8.680 hours/ns, 32.001 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.477 | 30.477 | 30.477 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18904 | 0.18904 | 0.18904 | 0.0 | 0.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.50329 | 0.50329 | 0.50329 | 0.0 | 1.61 Other | | 0.08034 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535802 ave 535802 max 535802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535802 Ave neighs/atom = 133.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.074303708057, Press = -0.372788513560283 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11139.18 -11139.18 -11270.157 -11270.157 253.38325 253.38325 69512.629 69512.629 -609.36348 -609.36348 12000 -11144.8 -11144.8 -11273.699 -11273.699 249.36371 249.36371 69415.803 69415.803 439.74151 439.74151 Loop time of 30.1341 on 1 procs for 1000 steps with 4000 atoms Performance: 2.867 ns/day, 8.371 hours/ns, 33.185 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.613 | 29.613 | 29.613 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34225 | 0.34225 | 0.34225 | 0.0 | 1.14 Other | | 0.0603 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535668 ave 535668 max 535668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535668 Ave neighs/atom = 133.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.056737566656, Press = -3.44361184974417 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11144.8 -11144.8 -11273.699 -11273.699 249.36371 249.36371 69415.803 69415.803 439.74151 439.74151 13000 -11141.196 -11141.196 -11272.301 -11272.301 253.63116 253.63116 69369.711 69369.711 1450.0584 1450.0584 Loop time of 30.027 on 1 procs for 1000 steps with 4000 atoms Performance: 2.877 ns/day, 8.341 hours/ns, 33.303 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.375 | 29.375 | 29.375 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17909 | 0.17909 | 0.17909 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43298 | 0.43298 | 0.43298 | 0.0 | 1.44 Other | | 0.04015 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535778 ave 535778 max 535778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535778 Ave neighs/atom = 133.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.980523054307, Press = 2.80683458622536 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11141.196 -11141.196 -11272.301 -11272.301 253.63116 253.63116 69369.711 69369.711 1450.0584 1450.0584 14000 -11145.489 -11145.489 -11274.712 -11274.712 249.99016 249.99016 69504.87 69504.87 -1054.0895 -1054.0895 Loop time of 31.0421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.783 ns/day, 8.623 hours/ns, 32.214 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.32 | 30.32 | 30.32 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13927 | 0.13927 | 0.13927 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54305 | 0.54305 | 0.54305 | 0.0 | 1.75 Other | | 0.04021 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535810 ave 535810 max 535810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535810 Ave neighs/atom = 133.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.960652091762, Press = 3.00591677710194 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11145.489 -11145.489 -11274.712 -11274.712 249.99016 249.99016 69504.87 69504.87 -1054.0895 -1054.0895 15000 -11141.368 -11141.368 -11273.723 -11273.723 256.04995 256.04995 69423.079 69423.079 394.71031 394.71031 Loop time of 29.3733 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.159 hours/ns, 34.045 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.723 | 28.723 | 28.723 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16019 | 0.16019 | 0.16019 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46996 | 0.46996 | 0.46996 | 0.0 | 1.60 Other | | 0.02015 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535796 ave 535796 max 535796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535796 Ave neighs/atom = 133.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.812170221827, Press = -1.03319544733551 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11141.368 -11141.368 -11273.723 -11273.723 256.04995 256.04995 69423.079 69423.079 394.71031 394.71031 16000 -11145.52 -11145.52 -11273.495 -11273.495 247.57475 247.57475 69432.376 69432.376 169.30439 169.30439 Loop time of 30.4693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.836 ns/day, 8.464 hours/ns, 32.820 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 | 29.814 | 29.814 | 29.814 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17945 | 0.17945 | 0.17945 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41505 | 0.41505 | 0.41505 | 0.0 | 1.36 Other | | 0.06066 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535762 ave 535762 max 535762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535762 Ave neighs/atom = 133.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.785607752802, Press = 2.04020014080594 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11145.52 -11145.52 -11273.495 -11273.495 247.57475 247.57475 69432.376 69432.376 169.30439 169.30439 17000 -11139.757 -11139.757 -11272.625 -11272.625 257.042 257.042 69497.817 69497.817 -720.69526 -720.69526 Loop time of 29.8407 on 1 procs for 1000 steps with 4000 atoms Performance: 2.895 ns/day, 8.289 hours/ns, 33.511 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.489 | 29.489 | 29.489 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038597 | 0.038597 | 0.038597 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27253 | 0.27253 | 0.27253 | 0.0 | 0.91 Other | | 0.04054 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535742 ave 535742 max 535742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535742 Ave neighs/atom = 133.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.792336949745, Press = 1.25643014117393 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11139.757 -11139.757 -11272.625 -11272.625 257.042 257.042 69497.817 69497.817 -720.69526 -720.69526 18000 -11145.272 -11145.272 -11273.4 -11273.4 247.87173 247.87173 69464.677 69464.677 -294.65106 -294.65106 Loop time of 28.8285 on 1 procs for 1000 steps with 4000 atoms Performance: 2.997 ns/day, 8.008 hours/ns, 34.688 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.243 | 28.243 | 28.243 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14279 | 0.14279 | 0.14279 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36258 | 0.36258 | 0.36258 | 0.0 | 1.26 Other | | 0.0806 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535666 ave 535666 max 535666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535666 Ave neighs/atom = 133.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.768756615615, Press = -0.145571700763549 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11145.272 -11145.272 -11273.4 -11273.4 247.87173 247.87173 69464.677 69464.677 -294.65106 -294.65106 19000 -11141.177 -11141.177 -11271.658 -11271.658 252.42459 252.42459 69419.271 69419.271 700.17415 700.17415 Loop time of 29.1549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.963 ns/day, 8.099 hours/ns, 34.300 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.555 | 28.555 | 28.555 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098611 | 0.098611 | 0.098611 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44129 | 0.44129 | 0.44129 | 0.0 | 1.51 Other | | 0.06036 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535792 ave 535792 max 535792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535792 Ave neighs/atom = 133.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.779269445816, Press = 2.08697934566347 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11141.177 -11141.177 -11271.658 -11271.658 252.42459 252.42459 69419.271 69419.271 700.17415 700.17415 20000 -11140.917 -11140.917 -11273.437 -11273.437 256.36948 256.36948 69468.217 69468.217 -274.53659 -274.53659 Loop time of 25.702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.362 ns/day, 7.139 hours/ns, 38.907 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.222 | 25.222 | 25.222 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03911 | 0.03911 | 0.03911 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40339 | 0.40339 | 0.40339 | 0.0 | 1.57 Other | | 0.03704 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536016 ave 536016 max 536016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536016 Ave neighs/atom = 134.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.738032656766, Press = -0.691194008216272 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11140.917 -11140.917 -11273.437 -11273.437 256.36948 256.36948 69468.217 69468.217 -274.53659 -274.53659 21000 -11144.29 -11144.29 -11275.082 -11275.082 253.02617 253.02617 69368.847 69368.847 1085.9551 1085.9551 Loop time of 29.2497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.954 ns/day, 8.125 hours/ns, 34.188 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.653 | 28.653 | 28.653 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099189 | 0.099189 | 0.099189 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43681 | 0.43681 | 0.43681 | 0.0 | 1.49 Other | | 0.06054 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535800 ave 535800 max 535800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535800 Ave neighs/atom = 133.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.771731022342, Press = -0.137259868060906 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11144.29 -11144.29 -11275.082 -11275.082 253.02617 253.02617 69368.847 69368.847 1085.9551 1085.9551 22000 -11139.953 -11139.953 -11270.859 -11270.859 253.24764 253.24764 69473.626 69473.626 -120.51021 -120.51021 Loop time of 29.0387 on 1 procs for 1000 steps with 4000 atoms Performance: 2.975 ns/day, 8.066 hours/ns, 34.437 timeste3.856 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.663 | 28.663 | 28.663 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27105 | 0.27105 | 0.27105 | 0.0 | 0.92 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54257 | 0.54257 | 0.54257 | 0.0 | 1.84 Other | | 0.0603 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533876 ave 533876 max 533876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533876 Ave neighs/atom = 133.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.556411635833, Press = -2.52524959209118 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11063.977 -11063.977 -11234.798 -11234.798 330.46415 330.46415 69747.676 69747.676 621.67296 621.67296 23000 -11057.35 -11057.35 -11234.568 -11234.568 342.84012 342.84012 69937.606 69937.606 -2262.161 -2262.161 Loop time of 29.4157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.937 ns/day, 8.171 hours/ns, 33.995 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.823 | 28.823 | 28.823 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09858 | 0.09858 | 0.09858 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45354 | 0.45354 | 0.45354 | 0.0 | 1.54 Other | | 0.04035 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534174 ave 534174 max 534174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534174 Ave neighs/atom = 133.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431476360258, Press = -1.69008658417194 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11057.35 -11057.35 -11234.568 -11234.568 342.84012 342.84012 69937.606 69937.606 -2262.161 -2262.161 24000 -11060.611 -11060.611 -11232.708 -11232.708 332.93327 332.93327 69682.079 69682.079 1960.3451 1960.3451 Loop time of 28.1743 on 1 procs for 1000 steps with 4000 atoms Performance: 3.067 ns/day, 7.826 hours/ns, 35.493 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 | 27.67 | 27.67 | 27.67 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079293 | 0.079293 | 0.079293 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40404 | 0.40404 | 0.40404 | 0.0 | 1.43 Other | | 0.02082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533682 ave 533682 max 533682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533682 Ave neighs/atom = 133.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425710613444, Press = -0.13098198579422 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11060.611 -11060.611 -11232.708 -11232.708 332.93327 332.93327 69682.079 69682.079 1960.3451 1960.3451 25000 -11056.356 -11056.356 -11229.769 -11229.769 335.47918 335.47918 69852.361 69852.361 -407.31911 -407.31911 Loop time of 28.2875 on 1 procs for 1000 steps with 4000 atoms Performance: 3.054 ns/day, 7.858 hours/ns, 35.351 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.726 | 27.726 | 27.726 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13881 | 0.13881 | 0.13881 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38199 | 0.38199 | 0.38199 | 0.0 | 1.35 Other | | 0.04041 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534306 ave 534306 max 534306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534306 Ave neighs/atom = 133.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429821451845, Press = -2.71105565313922 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11056.356 -11056.356 -11229.769 -11229.769 335.47918 335.47918 69852.361 69852.361 -407.31911 -407.31911 26000 -11056.128 -11056.128 -11232.559 -11232.559 341.31645 341.31645 69755.753 69755.753 833.77292 833.77292 Loop time of 27.186 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.552 hours/ns, 36.784 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.684 | 26.684 | 26.684 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058697 | 0.058697 | 0.058697 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40234 | 0.40234 | 0.40234 | 0.0 | 1.48 Other | | 0.04061 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5875 ave 5875 max 5875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533702 ave 533702 max 533702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533702 Ave neighs/atom = 133.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428143293576, Press = -0.22196024939144 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11056.128 -11056.128 -11232.559 -11232.559 341.31645 341.31645 69755.753 69755.753 833.77292 833.77292 27000 -11064.334 -11064.334 -11233.448 -11233.448 327.162 327.162 69792.995 69792.995 72.656934 72.656934 Loop time of 25.0169 on 1 procs for 1000 steps with 4000 atoms Performance: 3.454 ns/day, 6.949 hours/ns, 39.973 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.435 | 24.435 | 24.435 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058769 | 0.058769 | 0.058769 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48254 | 0.48254 | 0.48254 | 0.0 | 1.93 Other | | 0.04007 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534096 ave 534096 max 534096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534096 Ave neighs/atom = 133.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.329306772423, Press = -1.30644928256574 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11064.334 -11064.334 -11233.448 -11233.448 327.162 327.162 69792.995 69792.995 72.656934 72.656934 28000 -11059.477 -11059.477 -11231.645 -11231.645 333.07049 333.07049 69801.126 69801.126 193.9642 193.9642 Loop time of 25.2253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.425 ns/day, 7.007 hours/ns, 39.643 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 | 24.784 | 24.784 | 24.784 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098603 | 0.098603 | 0.098603 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32231 | 0.32231 | 0.32231 | 0.0 | 1.28 Other | | 0.01998 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533968 ave 533968 max 533968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533968 Ave neighs/atom = 133.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.340711224874, Press = 0.356921719827828 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11059.477 -11059.477 -11231.645 -11231.645 333.07049 333.07049 69801.126 69801.126 193.9642 193.9642 29000 -11061.607 -11061.607 -11234.859 -11234.859 335.16817 335.16817 69680.702 69680.702 1787.3006 1787.3006 Loop time of 25.5028 on 1 procs for 1000 steps with 4000 atoms Performance: 3.388 ns/day, 7.084 hours/ns, 39.211 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.859 | 24.859 | 24.859 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085235 | 0.085235 | 0.085235 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51808 | 0.51808 | 0.51808 | 0.0 | 2.03 Other | | 0.04013 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534150 ave 534150 max 534150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534150 Ave neighs/atom = 133.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.275630971911, Press = -2.00645554444345 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11061.607 -11061.607 -11234.859 -11234.859 335.16817 335.16817 69680.702 69680.702 1787.3006 1787.3006 30000 -11058.4 -11058.4 -11231.475 -11231.475 334.82688 334.82688 69862.869 69862.869 -755.33528 -755.33528 Loop time of 25.6759 on 1 procs for 1000 steps with 4000 atoms Performance: 3.365 ns/day, 7.132 hours/ns, 38.947 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.044 | 25.044 | 25.044 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13845 | 0.13845 | 0.13845 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42128 | 0.42128 | 0.42128 | 0.0 | 1.64 Other | | 0.07162 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534550 ave 534550 max 534550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534550 Ave neighs/atom = 133.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.259555313901, Press = 0.896880117048851 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11058.4 -11058.4 -11231.475 -11231.475 334.82688 334.82688 69862.869 69862.869 -755.33528 -755.33528 31000 -11063.913 -11063.913 -11233.964 -11233.964 328.97482 328.97482 69725.676 69725.676 1045.3425 1045.3425 Loop time of 24.6406 on 1 procs for 1000 steps with 4000 atoms Performance: 3.506 ns/day, 6.845 hours/ns, 40.583 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.218 | 24.218 | 24.218 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038116 | 0.038116 | 0.038116 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36415 | 0.36415 | 0.36415 | 0.0 | 1.48 Other | | 0.02026 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533906 ave 533906 max 533906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533906 Ave neighs/atom = 133.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.237596165382, Press = -1.57936867390965 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11063.913 -11063.913 -11233.964 -11233.964 328.97482 328.97482 69725.676 69725.676 1045.3425 1045.3425 32000 -11050.879 -11050.879 -11227.86 -11227.86 342.38239 342.38239 69842.16 69842.16 98.369053 98.369053 Loop time of 26.8606 on 1 procs for 1000 steps with 4000 atoms Performance: 3.217 ns/day, 7.461 hours/ns, 37.229 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.349 | 26.349 | 26.349 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078211 | 0.078211 | 0.078211 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.393 | 0.393 | 0.393 | 0.0 | 1.46 Other | | 0.04028 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534262 ave 534262 max 534262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534262 Ave neighs/atom = 133.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257918010732, Press = -1.08529346592262 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11050.879 -11050.879 -11227.86 -11227.86 342.38239 342.38239 69842.16 69842.16 98.369053 98.369053 33000 -11061.748 -11061.748 -11233.294 -11233.294 331.86736 331.86736 69788.057 69788.057 188.20662 188.20662 Loop time of 24.945 on 1 procs for 1000 steps with 4000 atoms Performance: 3.464 ns/day, 6.929 hours/ns, 40.088 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.494 | 24.494 | 24.494 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32209 | 0.32209 | 0.32209 | 0.0 | 1.29 Other | | 0.02016 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533886 ave 533886 max 533886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533886 Ave neighs/atom = 133.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.302665440548, Press = -0.519606201423121 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11061.748 -11061.748 -11233.294 -11233.294 331.86736 331.86736 69788.057 69788.057 188.20662 188.20662 34000 -11058.092 -11058.092 -11230.299 -11230.299 333.14556 333.14556 69886.115 69886.115 -989.47386 -989.47386 Loop time of 25.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 3.433 ns/day, 6.992 hours/ns, 39.729 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 | 24.714 | 24.714 | 24.714 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058374 | 0.058374 | 0.058374 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37826 | 0.37826 | 0.37826 | 0.0 | 1.50 Other | | 0.02038 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534058 ave 534058 max 534058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534058 Ave neighs/atom = 133.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.324853311807, Press = -0.751757445734194 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11058.092 -11058.092 -11230.299 -11230.299 333.14556 333.14556 69886.115 69886.115 -989.47386 -989.47386 35000 -11057.34 -11057.34 -11232.61 -11232.61 339.0713 339.0713 69717.071 69717.071 1451.4821 1451.4821 Loop time of 25.1398 on 1 procs for 1000 steps with 4000 atoms Performance: 3.437 ns/day, 6.983 hours/ns, 39.778 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.755 | 24.755 | 24.755 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073278 | 0.073278 | 0.073278 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27127 | 0.27127 | 0.27127 | 0.0 | 1.08 Other | | 0.0401 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533554 ave 533554 max 533554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533554 Ave neighs/atom = 133.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.303909893138, Press = -1.64453923882274 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11057.34 -11057.34 -11232.61 -11232.61 339.0713 339.0713 69717.071 69717.071 1451.4821 1451.4821 36000 -11060.298 -11060.298 -11234.996 -11234.996 337.96528 337.96528 69856.709 69856.709 -1110.958 -1110.958 Loop time of 24.8727 on 1 procs for 1000 steps with 4000 atoms Performance: 3.474 ns/day, 6.909 hours/ns, 40.205 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 | 24.232 | 24.232 | 24.232 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46228 | 0.46228 | 0.46228 | 0.0 | 1.86 Other | | 0.06025 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534050 ave 534050 max 534050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534050 Ave neighs/atom = 133.512 Neighbor list builds = 0 Dangerous builds = 0 69809.3578604215 LAMMPS calculation completed