LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.31826 3.31826 3.31826 Created orthogonal box = (0 0 0) to (33.1826 33.1826 33.1826) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000272036 secs Initial system volume: 36536.8813749086 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 85.84179 85.84179 -0.24118132 -0.24118132 333.15 333.15 36536.881 36536.881 2516.5547 2516.5547 1000 174.51054 174.51054 92.009995 92.009995 319.28565 319.28565 36949.549 36949.549 -1985.5961 -1985.5961 Loop time of 909.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.095 ns/day, 252.576 hours/ns, 1.100 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 908.83 | 908.83 | 908.83 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.27928 | 0.27928 | 0.27928 | 0.0 | 0.03 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 174.51054 174.51054 92.009995 92.009995 319.28565 319.28565 36949.549 36949.549 -1985.5961 -1985.5961 2000 174.00193 174.00193 85.926678 85.926678 340.86034 340.86034 36876.22 36876.22 992.3719 992.3719 Loop time of 933.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 259.344 hours/ns, 1.071 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 933.12 | 933.12 | 933.12 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.36938 | 0.36938 | 0.36938 | 0.0 | 0.04 Other | | 0.04085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3713 ave 3713 max 3713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123678 ave 123678 max 123678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123678 Ave neighs/atom = 61.839 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 174.00193 174.00193 85.926678 85.926678 340.86034 340.86034 36876.22 36876.22 992.3719 992.3719 3000 171.43771 171.43771 89.152263 89.152263 318.4532 318.4532 36913.089 36913.089 -667.67867 -667.67867 Loop time of 939.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.092 ns/day, 260.841 hours/ns, 1.065 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 938.71 | 938.71 | 938.71 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18866 | 0.18866 | 0.18866 | 0.0 | 0.02 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124054 ave 124054 max 124054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124054 Ave neighs/atom = 62.027 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 171.43771 171.43771 89.152263 89.152263 318.4532 318.4532 36913.089 36913.089 -667.67867 -667.67867 4000 170.49053 170.49053 92.383557 92.383557 302.28207 302.28207 36905.584 36905.584 46.636159 46.636159 Loop time of 887.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 246.549 hours/ns, 1.127 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 887.14 | 887.14 | 887.14 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093471 | 0.093471 | 0.093471 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25913 | 0.25913 | 0.25913 | 0.0 | 0.03 Other | | 0.08083 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123980 ave 123980 max 123980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123980 Ave neighs/atom = 61.99 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 170.49053 170.49053 92.383557 92.383557 302.28207 302.28207 36905.584 36905.584 46.636159 46.636159 5000 173.38815 173.38815 85.94491 85.94491 338.41439 338.41439 36844.753 36844.753 2644.653 2644.653 Loop time of 886.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 246.192 hours/ns, 1.128 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 966.44 | 966.44 | 966.44 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083102 | 0.083102 | 0.083102 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20903 | 0.20903 | 0.20903 | 0.0 | 0.02 Other | | 0.07106 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124026 ave 124026 max 124026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124026 Ave neighs/atom = 62.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 309.120704298324, Press = -777.809787407735 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 162.84949 162.84949 79.765965 79.765965 321.54185 321.54185 36821.283 36821.283 2624.3218 2624.3218 6000 165.36424 165.36424 82.170136 82.170136 321.96978 321.96978 36830.3 36830.3 2689.7816 2689.7816 Loop time of 969.004 on 1 procs for 1000 steps with 2000 atoms Performance: 0.089 ns/day, 269.168 hours/ns, 1.032 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 968.57 | 968.57 | 968.57 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32255 | 0.32255 | 0.32255 | 0.0 | 0.03 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124304 ave 124304 max 124304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124304 Ave neighs/atom = 62.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401570059708, Press = -53.1432060212679 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 165.36424 165.36424 82.170136 82.170136 321.96978 321.96978 36830.3 36830.3 2689.7816 2689.7816 7000 164.85524 164.85524 77.22439 77.22439 339.14044 339.14044 36872.781 36872.781 -294.07729 -294.07729 Loop time of 913.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.095 ns/day, 253.690 hours/ns, 1.095 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 913 | 913 | 913 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073247 | 0.073247 | 0.073247 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17247 | 0.17247 | 0.17247 | 0.0 | 0.02 Other | | 0.041 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124314 ave 124314 max 124314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124314 Ave neighs/atom = 62.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.121088022615, Press = -54.300476814428 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 164.85524 164.85524 77.22439 77.22439 339.14044 339.14044 36872.781 36872.781 -294.07729 -294.07729 8000 163.00028 163.00028 81.67251 81.67251 314.74689 314.74689 36899.114 36899.114 -1187.0013 -1187.0013 Loop time of 916.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.094 ns/day, 254.670 hours/ns, 1.091 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 916.5 | 916.5 | 916.5 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043466 | 0.043466 | 0.043466 | 0.0 | 0.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25271 | 0.25271 | 0.25271 | 0.0 | 0.03 Other | | 0.011 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124230 ave 124230 max 124230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124230 Ave neighs/atom = 62.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.538715512344, Press = -41.237206488 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 163.00028 163.00028 81.67251 81.67251 314.74689 314.74689 36899.114 36899.114 -1187.0013 -1187.0013 9000 161.8862 161.8862 82.521889 82.521889 307.14809 307.14809 36951.873 36951.873 -3829.3018 -3829.3018 Loop time of 925.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 257.078 hours/ns, 1.081 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 925.17 | 925.17 | 925.17 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083215 | 0.083215 | 0.083215 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 0.02 Other | | 0.07089 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123992 ave 123992 max 123992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123992 Ave neighs/atom = 61.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.065096526541, Press = -7.46952890770854 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 161.8862 161.8862 82.521889 82.521889 307.14809 307.14809 36951.873 36951.873 -3829.3018 -3829.3018 10000 163.74387 163.74387 79.332308 79.332308 326.68145 326.68145 36884.378 36884.378 -819.54232 -819.54232 Loop time of 946.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.091 ns/day, 263.049 hours/ns, 1.056 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 946.6 | 946.6 | 946.6 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053167 | 0.053167 | 0.053167 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.28257 | 0.28257 | 0.28257 | 0.0 | 0.03 Other | | 0.04094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123844 ave 123844 max 123844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123844 Ave neighs/atom = 61.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.193732482432, Press = -14.3555465669821 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 163.74387 163.74387 79.332308 79.332308 326.68145 326.68145 36884.378 36884.378 -819.54232 -819.54232 11000 160.85687 160.85687 83.434486 83.434486 299.63261 299.63261 36845.1 36845.1 1938.4198 1938.4198 Loop time of 946.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.091 ns/day, 262.913 hours/ns, 1.057 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 946.12 | 946.12 | 946.12 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023117 | 0.023117 | 0.023117 | 0.0 | 0.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27306 | 0.27306 | 0.27306 | 0.0 | 0.03 Other | | 0.07097 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124038 ave 124038 max 124038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124038 Ave neighs/atom = 62.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387199610764, Press = -6.51865047732146 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 160.85687 160.85687 83.434486 83.434486 299.63261 299.63261 36845.1 36845.1 1938.4198 1938.4198 12000 166.03551 166.03551 87.231918 87.231918 304.97803 304.97803 36875.936 36875.936 1047.119 1047.119 Loop time of 949.126 on 1 procs for 1000 steps with 2000 atoms Performance: 0.091 ns/day, 263.646 hours/ns, 1.054 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 948.66 | 948.66 | 948.66 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29312 | 0.29312 | 0.29312 | 0.0 | 0.03 Other | | 0.06108 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3726 ave 3726 max 3726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124210 ave 124210 max 124210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124210 Ave neighs/atom = 62.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.52095462771, Press = -9.06958025497476 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 166.03551 166.03551 87.231918 87.231918 304.97803 304.97803 36875.936 36875.936 1047.119 1047.119 13000 161.66876 161.66876 77.390214 77.390214 326.1667 326.1667 36835.85 36835.85 1728.2887 1728.2887 Loop time of 646.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.134 ns/day, 179.639 hours/ns, 1.546 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 646.33 | 646.33 | 646.33 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022963 | 0.022963 | 0.022963 | 0.0 | 0.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33732 | 0.33732 | 0.33732 | 0.0 | 0.05 Other | | 0.01098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3723 ave 3723 max 3723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124038 ave 124038 max 124038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124038 Ave neighs/atom = 62.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.756380938359, Press = -15.837190958295 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 161.66876 161.66876 77.390214 77.390214 326.1667 326.1667 36835.85 36835.85 1728.2887 1728.2887 14000 165.25888 165.25888 80.457844 80.457844 328.18876 328.18876 36837.746 36837.746 2117.0651 2117.0651 Loop time of 519.538 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.316 hours/ns, 1.925 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.3 | 519.3 | 519.3 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04285 | 0.04285 | 0.04285 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14167 | 0.14167 | 0.14167 | 0.0 | 0.03 Other | | 0.05082 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124366 ave 124366 max 124366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124366 Ave neighs/atom = 62.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.765626318612, Press = -14.7131056449847 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 165.25888 165.25888 80.457844 80.457844 328.18876 328.18876 36837.746 36837.746 2117.0651 2117.0651 15000 162.99223 162.99223 81.796123 81.796123 314.23733 314.23733 36871.592 36871.592 334.70667 334.70667 Loop time of 527.946 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.652 hours/ns, 1.894 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.65 | 527.65 | 527.65 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.03 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124272 ave 124272 max 124272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124272 Ave neighs/atom = 62.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.700866670385, Press = -5.78406344474201 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 162.99223 162.99223 81.796123 81.796123 314.23733 314.23733 36871.592 36871.592 334.70667 334.70667 16000 163.52853 163.52853 83.132795 83.132795 311.13979 311.13979 36841.219 36841.219 2068.5102 2068.5102 Loop time of 522.869 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.241 hours/ns, 1.913 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 | 522.61 | 522.61 | 522.61 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083352 | 0.083352 | 0.083352 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16255 | 0.16255 | 0.16255 | 0.0 | 0.03 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124130 ave 124130 max 124130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124130 Ave neighs/atom = 62.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.865773787496, Press = -4.41513366340723 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 163.52853 163.52853 83.132795 83.132795 311.13979 311.13979 36841.219 36841.219 2068.5102 2068.5102 17000 158.47075 158.47075 80.478997 80.478997 301.83615 301.83615 36862.775 36862.775 455.54337 455.54337 Loop time of 531.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.645 hours/ns, 1.881 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 531.31 | 531.31 | 531.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043411 | 0.043411 | 0.043411 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15604 | 0.15604 | 0.15604 | 0.0 | 0.03 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124214 ave 124214 max 124214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124214 Ave neighs/atom = 62.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.515326222848, Press = -5.57175489354814 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 158.47075 158.47075 80.478997 80.478997 301.83615 301.83615 36862.775 36862.775 455.54337 455.54337 18000 162.87458 162.87458 81.156442 81.156442 316.25766 316.25766 36883.003 36883.003 -232.57814 -232.57814 Loop time of 527.513 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.531 hours/ns, 1.896 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.28 | 527.28 | 527.28 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093132 | 0.093132 | 0.093132 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.02 Other | | 0.02086 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124238 ave 124238 max 124238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124238 Ave neighs/atom = 62.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373003608369, Press = -8.10918264414847 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 162.87458 162.87458 81.156442 81.156442 316.25766 316.25766 36883.003 36883.003 -232.57814 -232.57814 19000 166.32415 166.32415 84.598161 84.598161 316.28803 316.28803 36908.955 36908.955 -1036.2314 -1036.2314 Loop time of 524.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.661 hours/ns, 1.907 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 | 524.15 | 524.15 | 524.15 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099654 | 0.099654 | 0.099654 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12316 | 0.12316 | 0.12316 | 0.0 | 0.02 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124130 ave 124130 max 124130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124130 Ave neighs/atom = 62.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417368285162, Press = -4.16258798375681 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 166.32415 166.32415 84.598161 84.598161 316.28803 316.28803 36908.955 36908.955 -1036.2314 -1036.2314 20000 163.13214 163.13214 78.849622 78.849622 326.18206 326.18206 36892.167 36892.167 -1148.0744 -1148.0744 Loop time of 524.818 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.783 hours/ns, 1.905 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.54 | 524.54 | 524.54 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042887 | 0.042887 | 0.042887 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20302 | 0.20302 | 0.20302 | 0.0 | 0.04 Other | | 0.03089 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124078 ave 124078 max 124078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124078 Ave neighs/atom = 62.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.505824974732, Press = -4.88124799117313 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 163.13214 163.13214 78.849622 78.849622 326.18206 326.18206 36892.167 36892.167 -1148.0744 -1148.0744 21000 163.66751 163.66751 83.312069 83.312069 310.98387 310.98387 36865.69 36865.69 932.73367 932.73367 Loop time of 524.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.665 hours/ns, 1.907 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.16 | 524.16 | 524.16 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042866 | 0.042866 | 0.042866 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1562 | 0.1562 | 0.1562 | 0.0 | 0.03 Other | | 0.03092 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124054 ave 124054 max 124054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124054 Ave neighs/atom = 62.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352348111202, Press = -4.58399458218083 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 163.66751 163.66751 83.312069 83.312069 310.98387 310.98387 36865.69 36865.69 932.73367 932.73367 22000 160.66966 160.66966 81.32449 81.32449 307.074 307.074 36871.688 36871.688 267.34684 267.34684 Loop time of 521.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.733 hours/ns, 1.919 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 520.78 | 520.78 | 520.78 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041209 | 0.041209 | 0.041209 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18261 | 0.18261 | 0.18261 | 0.0 | 0.04 Other | | 0.03085 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124200 ave 124200 max 124200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124200 Ave neighs/atom = 62.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.275734529617, Press = -5.05251670101508 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 160.66966 160.66966 81.32449 81.32449 307.074 307.074 36871.688 36871.688 267.34684 267.34684 23000 164.87736 164.87736 80.556962 80.556962 326.32866 326.32866 36861.261 36861.261 806.79619 806.79619 Loop time of 524.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.753 hours/ns, 1.906 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.48 | 524.48 | 524.48 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042992 | 0.042992 | 0.042992 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18204 | 0.18204 | 0.18204 | 0.0 | 0.03 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124090 ave 124090 max 124090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124090 Ave neighs/atom = 62.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288288464112, Press = -5.54074377072076 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 164.87736 164.87736 80.556962 80.556962 326.32866 326.32866 36861.261 36861.261 806.79619 806.79619 24000 161.70238 161.70238 80.912809 80.912809 312.66398 312.66398 36846.478 36846.478 1656.8942 1656.8942 Loop time of 518.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 144.096 hours/ns, 1.928 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.52 | 518.52 | 518.52 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023167 | 0.023167 | 0.023167 | 0.0 | 0.00 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19225 | 0.19225 | 0.19225 | 0.0 | 0.04 Other | | 0.01087 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124148 ave 124148 max 124148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124148 Ave neighs/atom = 62.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.128586107532, Press = -3.43681239429267 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 161.70238 161.70238 80.912809 80.912809 312.66398 312.66398 36846.478 36846.478 1656.8942 1656.8942 25000 162.60174 162.60174 81.469308 81.469308 313.99092 313.99092 36810.784 36810.784 3650.2071 3650.2071 Loop time of 512.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 142.313 hours/ns, 1.952 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.12 | 512.12 | 512.12 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022999 | 0.022999 | 0.022999 | 0.0 | 0.00 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16285 | 0.16285 | 0.16285 | 0.0 | 0.03 Other | | 0.0209 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124262 ave 124262 max 124262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124262 Ave neighs/atom = 62.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098283192355, Press = -2.22575272837393 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 162.60174 162.60174 81.469308 81.469308 313.99092 313.99092 36810.784 36810.784 3650.2071 3650.2071 26000 163.11219 163.11219 81.764539 81.764539 314.82382 314.82382 36883.711 36883.711 -358.60232 -358.60232 Loop time of 496.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 138.000 hours/ns, 2.013 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.52 | 496.52 | 496.52 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023032 | 0.023032 | 0.023032 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22226 | 0.22226 | 0.22226 | 0.0 | 0.04 Other | | 0.03091 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124254 ave 124254 max 124254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124254 Ave neighs/atom = 62.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.04613866804, Press = -2.39112348903774 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 163.11219 163.11219 81.764539 81.764539 314.82382 314.82382 36883.711 36883.711 -358.60232 -358.60232 27000 162.64885 162.64885 83.002373 83.002373 308.2401 308.2401 36871.958 36871.958 637.98689 637.98689 Loop time of 500.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 139.120 hours/ns, 1.997 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.62 | 500.62 | 500.62 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081845 | 0.081845 | 0.081845 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.02 Other | | 0.01087 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124166 ave 124166 max 124166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124166 Ave neighs/atom = 62.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.046804819009, Press = -2.3863807284887 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 162.64885 162.64885 83.002373 83.002373 308.2401 308.2401 36871.958 36871.958 637.98689 637.98689 28000 160.97291 160.97291 80.045154 80.045154 313.19878 313.19878 36854.687 36854.687 879.43979 879.43979 Loop time of 500.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.955 hours/ns, 1.999 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 | 500.02 | 500.02 | 500.02 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063151 | 0.063151 | 0.063151 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.03 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124150 ave 124150 max 124150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124150 Ave neighs/atom = 62.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0425592249, Press = -1.98916969071102 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 160.97291 160.97291 80.045154 80.045154 313.19878 313.19878 36854.687 36854.687 879.43979 879.43979 29000 160.76266 160.76266 81.86156 81.86156 305.35542 305.35542 36846.195 36846.195 1837.4143 1837.4143 Loop time of 498.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.445 hours/ns, 2.006 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.18 | 498.18 | 498.18 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043361 | 0.043361 | 0.043361 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17239 | 0.17239 | 0.17239 | 0.0 | 0.03 Other | | 0.01092 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124216 ave 124216 max 124216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124216 Ave neighs/atom = 62.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.06304437995, Press = -1.95464860611634 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 160.76266 160.76266 81.86156 81.86156 305.35542 305.35542 36846.195 36846.195 1837.4143 1837.4143 30000 163.73298 163.73298 82.829368 82.829368 313.10535 313.10535 36914.57 36914.57 -1640.3811 -1640.3811 Loop time of 498.656 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.516 hours/ns, 2.005 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 | 498.34 | 498.34 | 498.34 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04325 | 0.04325 | 0.04325 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24212 | 0.24212 | 0.24212 | 0.0 | 0.05 Other | | 0.03092 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124104 ave 124104 max 124104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124104 Ave neighs/atom = 62.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.007134705293, Press = -2.96530059992896 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 163.73298 163.73298 82.829368 82.829368 313.10535 313.10535 36914.57 36914.57 -1640.3811 -1640.3811 31000 163.82524 163.82524 82.926291 82.926291 313.08729 313.08729 36872.465 36872.465 606.48104 606.48104 Loop time of 499.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.774 hours/ns, 2.002 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.33 | 499.33 | 499.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063498 | 0.063498 | 0.063498 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16306 | 0.16306 | 0.16306 | 0.0 | 0.03 Other | | 0.03093 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123972 ave 123972 max 123972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123972 Ave neighs/atom = 61.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953712526809, Press = -4.13530015242829 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 163.82524 163.82524 82.926291 82.926291 313.08729 313.08729 36872.465 36872.465 606.48104 606.48104 32000 162.82148 162.82148 81.977759 81.977759 312.87357 312.87357 36867.122 36867.122 575.14023 575.14023 Loop time of 487.8 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.500 hours/ns, 2.050 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.57 | 487.57 | 487.57 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060799 | 0.060799 | 0.060799 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1314 | 0.1314 | 0.1314 | 0.0 | 0.03 Other | | 0.03887 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124130 ave 124130 max 124130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124130 Ave neighs/atom = 62.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.051479832314, Press = -3.14447685332093 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 162.82148 162.82148 81.977759 81.977759 312.87357 312.87357 36867.122 36867.122 575.14023 575.14023 33000 164.47845 164.47845 82.221488 82.221488 318.34296 318.34296 36852.201 36852.201 1572.32 1572.32 Loop time of 475.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.182 ns/day, 131.976 hours/ns, 2.105 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.86 | 474.86 | 474.86 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082971 | 0.082971 | 0.082971 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16243 | 0.16243 | 0.16243 | 0.0 | 0.03 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124210 ave 124210 max 124210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124210 Ave neighs/atom = 62.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.070539115734, Press = -4.30663555189853 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 164.47845 164.47845 82.221488 82.221488 318.34296 318.34296 36852.201 36852.201 1572.32 1572.32 34000 159.1229 159.1229 80.048573 80.048573 306.02583 306.02583 36887.213 36887.213 -855.78962 -855.78962 Loop time of 479.006 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.057 hours/ns, 2.088 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.84 | 478.84 | 478.84 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022898 | 0.022898 | 0.022898 | 0.0 | 0.00 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13282 | 0.13282 | 0.13282 | 0.0 | 0.03 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3735 ave 3735 max 3735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124196 ave 124196 max 124196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124196 Ave neighs/atom = 62.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.035737272609, Press = -1.6120377572243 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 159.1229 159.1229 80.048573 80.048573 306.02583 306.02583 36887.213 36887.213 -855.78962 -855.78962 35000 163.04731 163.04731 83.298585 83.298585 308.6358 308.6358 36847.994 36847.994 1771.1432 1771.1432 Loop time of 478.587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.181 ns/day, 132.941 hours/ns, 2.089 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.35 | 478.35 | 478.35 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033169 | 0.033169 | 0.033169 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19275 | 0.19275 | 0.19275 | 0.0 | 0.04 Other | | 0.01089 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124164 ave 124164 max 124164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124164 Ave neighs/atom = 62.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.994073141877, Press = -2.65774599668835 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 163.04731 163.04731 83.298585 83.298585 308.6358 308.6358 36847.994 36847.994 1771.1432 1771.1432 36000 160.41235 160.41235 80.169137 80.169137 310.54953 310.54953 36859.177 36859.177 661.01501 661.01501 Loop time of 467.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.185 ns/day, 129.822 hours/ns, 2.140 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 | 467.15 | 467.15 | 467.15 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023338 | 0.023338 | 0.023338 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17289 | 0.17289 | 0.17289 | 0.0 | 0.04 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124128 ave 124128 max 124128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124128 Ave neighs/atom = 62.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964919157889, Press = -2.79128242306513 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 160.41235 160.41235 80.169137 80.169137 310.54953 310.54953 36859.177 36859.177 661.01501 661.01501 37000 163.13027 163.13027 83.087856 83.087856 309.77243 309.77243 36918.922 36918.922 -1941.3726 -1941.3726 Loop time of 451.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.545 hours/ns, 2.213 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.8 | 451.8 | 451.8 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043259 | 0.043259 | 0.043259 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10243 | 0.10243 | 0.10243 | 0.0 | 0.02 Other | | 0.01088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124156 ave 124156 max 124156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124156 Ave neighs/atom = 62.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940651594387, Press = -3.73915283227712 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 163.13027 163.13027 83.087856 83.087856 309.77243 309.77243 36918.922 36918.922 -1941.3726 -1941.3726 38000 163.50313 163.50313 80.929206 80.929206 319.56961 319.56961 36914.804 36914.804 -1908.9981 -1908.9981 Loop time of 441.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.196 ns/day, 122.650 hours/ns, 2.265 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 | 441.36 | 441.36 | 441.36 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062949 | 0.062949 | 0.062949 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.082061 | 0.082061 | 0.082061 | 0.0 | 0.02 Other | | 0.03078 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123988 ave 123988 max 123988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123988 Ave neighs/atom = 61.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927750980563, Press = -2.60994309134391 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 163.50313 163.50313 80.929206 80.929206 319.56961 319.56961 36914.804 36914.804 -1908.9981 -1908.9981 39000 164.42705 164.42705 83.782677 83.782677 312.10207 312.10207 36876.232 36876.232 403.72897 403.72897 Loop time of 450.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.192 ns/day, 125.205 hours/ns, 2.219 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 450.44 | 450.44 | 450.44 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20101 | 0.20101 | 0.20101 | 0.0 | 0.04 Other | | 0.07092 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124132 ave 124132 max 124132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124132 Ave neighs/atom = 62.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.956738127713, Press = -2.82747529523531 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 164.42705 164.42705 83.782677 83.782677 312.10207 312.10207 36876.232 36876.232 403.72897 403.72897 40000 162.84174 162.84174 81.891404 81.891404 313.28617 313.28617 36899.838 36899.838 -1077.0568 -1077.0568 Loop time of 451.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.516 hours/ns, 2.213 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.69 | 451.69 | 451.69 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053019 | 0.053019 | 0.053019 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10252 | 0.10252 | 0.10252 | 0.0 | 0.02 Other | | 0.01086 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124122 ave 124122 max 124122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124122 Ave neighs/atom = 62.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915576326695, Press = -3.07242994725112 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 162.84174 162.84174 81.891404 81.891404 313.28617 313.28617 36899.838 36899.838 -1077.0568 -1077.0568 41000 162.18661 162.18661 81.931806 81.931806 310.59439 310.59439 36901.933 36901.933 -1278.4795 -1278.4795 Loop time of 425.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.203 ns/day, 118.112 hours/ns, 2.352 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 425.05 | 425.05 | 425.05 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042788 | 0.042788 | 0.042788 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10225 | 0.10225 | 0.10225 | 0.0 | 0.02 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3723 ave 3723 max 3723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123990 ave 123990 max 123990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123990 Ave neighs/atom = 61.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911888209648, Press = -1.92958013961269 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 162.18661 162.18661 81.931806 81.931806 310.59439 310.59439 36901.933 36901.933 -1278.4795 -1278.4795 42000 168.45657 168.45657 86.234488 86.234488 318.20796 318.20796 36931.327 36931.327 -2084.0439 -2084.0439 Loop time of 429.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.201 ns/day, 119.392 hours/ns, 2.327 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.67 | 429.67 | 429.67 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022896 | 0.022896 | 0.022896 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10225 | 0.10225 | 0.10225 | 0.0 | 0.02 Other | | 0.01086 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124010 ave 124010 max 124010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124010 Ave neighs/atom = 62.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013362704982, Press = -1.85533548547492 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 168.45657 168.45657 86.234488 86.234488 318.20796 318.20796 36931.327 36931.327 -2084.0439 -2084.0439 43000 162.20418 162.20418 79.937037 79.937037 318.38234 318.38234 36886.19 36886.19 -812.28374 -812.28374 Loop time of 419.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.206 ns/day, 116.631 hours/ns, 2.382 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 419.68 | 419.68 | 419.68 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023021 | 0.023021 | 0.023021 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.04 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123910 ave 123910 max 123910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123910 Ave neighs/atom = 61.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.056508747706, Press = -2.28705376257325 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 162.20418 162.20418 79.937037 79.937037 318.38234 318.38234 36886.19 36886.19 -812.28374 -812.28374 44000 162.57683 162.57683 82.025299 82.025299 311.74276 311.74276 36884.788 36884.788 -382.02365 -382.02365 Loop time of 424.069 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.797 hours/ns, 2.358 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 423.89 | 423.89 | 423.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043388 | 0.043388 | 0.043388 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12412 | 0.12412 | 0.12412 | 0.0 | 0.03 Other | | 0.011 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124160 ave 124160 max 124160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124160 Ave neighs/atom = 62.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.056996062849, Press = -2.12141980765913 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 162.57683 162.57683 82.025299 82.025299 311.74276 311.74276 36884.788 36884.788 -382.02365 -382.02365 45000 157.2479 157.2479 79.01274 79.01274 302.77816 302.77816 36886.624 36886.624 -1021.0589 -1021.0589 Loop time of 401.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.655 hours/ns, 2.488 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.78 | 401.78 | 401.78 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042956 | 0.042956 | 0.042956 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12391 | 0.12391 | 0.12391 | 0.0 | 0.03 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124092 ave 124092 max 124092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124092 Ave neighs/atom = 62.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968968564146, Press = -2.45206256187509 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 157.2479 157.2479 79.01274 79.01274 302.77816 302.77816 36886.624 36886.624 -1021.0589 -1021.0589 46000 164.27564 164.27564 82.979354 82.979354 314.62503 314.62503 36878.666 36878.666 216.1225 216.1225 Loop time of 398.274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.632 hours/ns, 2.511 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.1 | 398.1 | 398.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042792 | 0.042792 | 0.042792 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1222 | 0.1222 | 0.1222 | 0.0 | 0.03 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124110 ave 124110 max 124110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124110 Ave neighs/atom = 62.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964084790989, Press = -0.583618736653755 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 164.27564 164.27564 82.979354 82.979354 314.62503 314.62503 36878.666 36878.666 216.1225 216.1225 47000 164.5439 164.5439 80.54395 80.54395 325.08848 325.08848 36887.825 36887.825 -584.82002 -584.82002 Loop time of 383.647 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.568 hours/ns, 2.607 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.46 | 383.46 | 383.46 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062841 | 0.062841 | 0.062841 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11253 | 0.11253 | 0.11253 | 0.0 | 0.03 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124076 ave 124076 max 124076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124076 Ave neighs/atom = 62.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936814418118, Press = -2.89996448116229 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 164.5439 164.5439 80.54395 80.54395 325.08848 325.08848 36887.825 36887.825 -584.82002 -584.82002 48000 161.6502 161.6502 82.635716 82.635716 305.79423 305.79423 36868.537 36868.537 650.14975 650.14975 Loop time of 370.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.047 hours/ns, 2.696 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.75 | 370.75 | 370.75 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022498 | 0.022498 | 0.022498 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18206 | 0.18206 | 0.18206 | 0.0 | 0.05 Other | | 0.01074 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124076 ave 124076 max 124076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124076 Ave neighs/atom = 62.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952039119668, Press = -1.74528428988856 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 161.6502 161.6502 82.635716 82.635716 305.79423 305.79423 36868.537 36868.537 650.14975 650.14975 49000 166.42508 166.42508 81.822106 81.822106 327.42225 327.42225 36822.494 36822.494 3086.0595 3086.0595 Loop time of 372.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.525 hours/ns, 2.683 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.53 | 372.53 | 372.53 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024454 | 0.024454 | 0.024454 | 0.0 | 0.01 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.03 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124126 ave 124126 max 124126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124126 Ave neighs/atom = 62.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008995316364, Press = -2.07566144653042 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 166.42508 166.42508 81.822106 81.822106 327.42225 327.42225 36822.494 36822.494 3086.0595 3086.0595 50000 165.77336 165.77336 84.097513 84.097513 316.09398 316.09398 36868.818 36868.818 928.95742 928.95742 Loop time of 377.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.735 hours/ns, 2.652 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.86 | 376.86 | 376.86 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13254 | 0.13254 | 0.13254 | 0.0 | 0.04 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124220 ave 124220 max 124220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124220 Ave neighs/atom = 62.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.084090836149, Press = -2.08316741656619 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 165.77336 165.77336 84.097513 84.097513 316.09398 316.09398 36868.818 36868.818 928.95742 928.95742 51000 162.58735 162.58735 81.084744 81.084744 315.42353 315.42353 36907.513 36907.513 -1667.967 -1667.967 Loop time of 373.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.810 hours/ns, 2.676 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.59 | 373.59 | 373.59 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.09632 | 0.09632 | 0.09632 | 0.0 | 0.03 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124118 ave 124118 max 124118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124118 Ave neighs/atom = 62.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098845054773, Press = -2.38512229013657 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 162.58735 162.58735 81.084744 81.084744 315.42353 315.42353 36907.513 36907.513 -1667.967 -1667.967 52000 164.4982 164.4982 83.472528 83.472528 313.57771 313.57771 36902.192 36902.192 -1018.3383 -1018.3383 Loop time of 372.497 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.471 hours/ns, 2.685 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.29 | 372.29 | 372.29 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042674 | 0.042674 | 0.042674 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.04 Other | | 0.03109 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3710 ave 3710 max 3710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124024 ave 124024 max 124024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124024 Ave neighs/atom = 62.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141119155271, Press = -2.17791094666177 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 164.4982 164.4982 83.472528 83.472528 313.57771 313.57771 36902.192 36902.192 -1018.3383 -1018.3383 53000 164.39539 164.39539 83.085631 83.085631 314.67719 314.67719 36922.994 36922.994 -2209.0907 -2209.0907 Loop time of 373.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.659 hours/ns, 2.680 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.05 | 373.05 | 373.05 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022788 | 0.022788 | 0.022788 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.087957 | 0.087957 | 0.087957 | 0.0 | 0.02 Other | | 0.011 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124080 ave 124080 max 124080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124080 Ave neighs/atom = 62.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.107647962035, Press = -1.47619242293487 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 164.39539 164.39539 83.085631 83.085631 314.67719 314.67719 36922.994 36922.994 -2209.0907 -2209.0907 54000 160.15825 160.15825 80.552404 80.552404 308.08284 308.08284 36886.135 36886.135 -685.07794 -685.07794 Loop time of 385.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 107.024 hours/ns, 2.595 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.13 | 385.13 | 385.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041612 | 0.041612 | 0.041612 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10245 | 0.10245 | 0.10245 | 0.0 | 0.03 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124010 ave 124010 max 124010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124010 Ave neighs/atom = 62.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.099425449822, Press = -0.416055647003345 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 160.15825 160.15825 80.552404 80.552404 308.08284 308.08284 36886.135 36886.135 -685.07794 -685.07794 55000 163.19578 163.19578 83.175618 83.175618 309.6863 309.6863 36907.182 36907.182 -1253.8107 -1253.8107 Loop time of 349.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.105 hours/ns, 2.861 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.44 | 349.44 | 349.44 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022934 | 0.022934 | 0.022934 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10309 | 0.10309 | 0.10309 | 0.0 | 0.03 Other | | 0.01092 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124154 ave 124154 max 124154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124154 Ave neighs/atom = 62.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098916850615, Press = -1.64610711517083 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 163.19578 163.19578 83.175618 83.175618 309.6863 309.6863 36907.182 36907.182 -1253.8107 -1253.8107 56000 164.2092 164.2092 83.284074 83.284074 313.18862 313.18862 36901.785 36901.785 -954.72328 -954.72328 Loop time of 343.318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.366 hours/ns, 2.913 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.16 | 343.16 | 343.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043218 | 0.043218 | 0.043218 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.082161 | 0.082161 | 0.082161 | 0.0 | 0.02 Other | | 0.03091 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124032 ave 124032 max 124032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124032 Ave neighs/atom = 62.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096705315211, Press = -0.395875892464966 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 164.2092 164.2092 83.284074 83.284074 313.18862 313.18862 36901.785 36901.785 -954.72328 -954.72328 57000 163.8128 163.8128 81.648373 81.648373 317.98484 317.98484 36851.965 36851.965 1387.0012 1387.0012 Loop time of 347.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.542 hours/ns, 2.877 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.37 | 347.37 | 347.37 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043509 | 0.043509 | 0.043509 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.04 Other | | 0.01099 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3874 ave 3874 max 3874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124042 ave 124042 max 124042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124042 Ave neighs/atom = 62.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.170514043048, Press = -1.73020908138893 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 163.8128 163.8128 81.648373 81.648373 317.98484 317.98484 36851.965 36851.965 1387.0012 1387.0012 58000 163.76317 163.76317 82.222455 82.222455 315.57098 315.57098 36871.358 36871.358 500.05636 500.05636 Loop time of 353.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.144 hours/ns, 2.830 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.16 | 353.16 | 353.16 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023072 | 0.023072 | 0.023072 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.03 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124254 ave 124254 max 124254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124254 Ave neighs/atom = 62.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.17842291619, Press = -2.4246624019777 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 163.76317 163.76317 82.222455 82.222455 315.57098 315.57098 36871.358 36871.358 500.05636 500.05636 59000 161.80998 161.80998 81.241398 81.241398 311.80873 311.80873 36877.272 36877.272 0.41412819 0.41412819 Loop time of 352.329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.869 hours/ns, 2.838 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.19 | 352.19 | 352.19 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.103 | 0.103 | 0.103 | 0.0 | 0.03 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124118 ave 124118 max 124118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124118 Ave neighs/atom = 62.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.175559725141, Press = -1.32962645873383 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 161.80998 161.80998 81.241398 81.241398 311.80873 311.80873 36877.272 36877.272 0.41412819 0.41412819 60000 160.34423 160.34423 78.848618 78.848618 315.39646 315.39646 36878.416 36878.416 -565.94491 -565.94491 Loop time of 355.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.651 hours/ns, 2.816 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.03 | 355.03 | 355.03 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082541 | 0.082541 | 0.082541 | 0.0 | 0.02 Other | | 0.01077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3725 ave 3725 max 3725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124160 ave 124160 max 124160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124160 Ave neighs/atom = 62.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.115495773858, Press = -1.58469883274101 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 160.34423 160.34423 78.848618 78.848618 315.39646 315.39646 36878.416 36878.416 -565.94491 -565.94491 61000 160.35973 160.35973 80.000399 80.000399 310.99893 310.99893 36800.654 36800.654 3960.2605 3960.2605 Loop time of 347.017 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.394 hours/ns, 2.882 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 346.88 | 346.88 | 346.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042834 | 0.042834 | 0.042834 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08276 | 0.08276 | 0.08276 | 0.0 | 0.02 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741 ave 3741 max 3741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124114 ave 124114 max 124114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124114 Ave neighs/atom = 62.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.129257971573, Press = -0.925936055138472 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 160.35973 160.35973 80.000399 80.000399 310.99893 310.99893 36800.654 36800.654 3960.2605 3960.2605 62000 163.73893 163.73893 82.170047 82.170047 315.68 315.68 36885.603 36885.603 -387.9523 -387.9523 Loop time of 348.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.804 hours/ns, 2.869 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.34 | 348.34 | 348.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023289 | 0.023289 | 0.023289 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.04 Other | | 0.0108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124442 ave 124442 max 124442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124442 Ave neighs/atom = 62.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.087062465471, Press = -1.32809729927942 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 163.73893 163.73893 82.170047 82.170047 315.68 315.68 36885.603 36885.603 -387.9523 -387.9523 63000 159.71064 159.71064 80.985354 80.985354 304.67501 304.67501 36858.186 36858.186 948.14406 948.14406 Loop time of 324.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 90.012 hours/ns, 3.086 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.9 | 323.9 | 323.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023401 | 0.023401 | 0.023401 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.03 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3844 ave 3844 max 3844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124064 ave 124064 max 124064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124064 Ave neighs/atom = 62.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.060184162207, Press = -0.978725127025993 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 159.71064 159.71064 80.985354 80.985354 304.67501 304.67501 36858.186 36858.186 948.14406 948.14406 64000 165.69898 165.69898 83.803898 83.803898 316.94242 316.94242 36895.654 36895.654 -585.77523 -585.77523 Loop time of 326.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.622 hours/ns, 3.065 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.1 | 326.1 | 326.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043168 | 0.043168 | 0.043168 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.082884 | 0.082884 | 0.082884 | 0.0 | 0.03 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124190 ave 124190 max 124190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124190 Ave neighs/atom = 62.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081900289167, Press = -1.68718448924452 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 165.69898 165.69898 83.803898 83.803898 316.94242 316.94242 36895.654 36895.654 -585.77523 -585.77523 65000 160.86003 160.86003 82.521053 82.521053 303.17992 303.17992 36851.143 36851.143 1551.494 1551.494 Loop time of 324.396 on 1 procs for 1000 steps with 2000 atoms Performance: 0.266 ns/day, 90.110 hours/ns, 3.083 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.22 | 324.22 | 324.22 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14214 | 0.14214 | 0.14214 | 0.0 | 0.04 Other | | 0.01084 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124038 ave 124038 max 124038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124038 Ave neighs/atom = 62.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.079300935108, Press = -1.47135070608572 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 160.86003 160.86003 82.521053 82.521053 303.17992 303.17992 36851.143 36851.143 1551.494 1551.494 66000 163.12057 163.12057 81.558966 81.558966 315.65184 315.65184 36875.934 36875.934 63.331418 63.331418 Loop time of 326.904 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 90.807 hours/ns, 3.059 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.74 | 326.74 | 326.74 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062936 | 0.062936 | 0.062936 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08269 | 0.08269 | 0.08269 | 0.0 | 0.03 Other | | 0.02088 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124236 ave 124236 max 124236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124236 Ave neighs/atom = 62.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.086874181258, Press = -1.31126104347504 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 163.12057 163.12057 81.558966 81.558966 315.65184 315.65184 36875.934 36875.934 63.331418 63.331418 67000 166.24515 166.24515 82.254205 82.254205 325.05365 325.05365 36909.102 36909.102 -1535.5523 -1535.5523 Loop time of 324.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 90.005 hours/ns, 3.086 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.89 | 323.89 | 323.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022622 | 0.022622 | 0.022622 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.093216 | 0.093216 | 0.093216 | 0.0 | 0.03 Other | | 0.0108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124178 ave 124178 max 124178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124178 Ave neighs/atom = 62.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.108039743317, Press = -0.945606224341348 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 166.24515 166.24515 82.254205 82.254205 325.05365 325.05365 36909.102 36909.102 -1535.5523 -1535.5523 68000 160.21001 160.21001 80.740386 80.740386 307.55567 307.55567 36787.705 36787.705 4717.8377 4717.8377 Loop time of 319.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.848 hours/ns, 3.126 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.65 | 319.65 | 319.65 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11221 | 0.11221 | 0.11221 | 0.0 | 0.04 Other | | 0.05084 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3724 ave 3724 max 3724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123978 ave 123978 max 123978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123978 Ave neighs/atom = 61.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.136947062374, Press = -1.71161615058962 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 160.21001 160.21001 80.740386 80.740386 307.55567 307.55567 36787.705 36787.705 4717.8377 4717.8377 69000 162.63533 162.63533 82.898622 82.898622 308.58931 308.58931 36890.283 36890.283 -551.65742 -551.65742 Loop time of 325.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.444 hours/ns, 3.071 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.46 | 325.46 | 325.46 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023148 | 0.023148 | 0.023148 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10252 | 0.10252 | 0.10252 | 0.0 | 0.03 Other | | 0.01092 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124380 ave 124380 max 124380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124380 Ave neighs/atom = 62.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.129896878227, Press = -1.8786086088561 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 162.63533 162.63533 82.898622 82.898622 308.58931 308.58931 36890.283 36890.283 -551.65742 -551.65742 70000 161.45205 161.45205 80.706897 80.706897 312.4921 312.4921 36868.001 36868.001 480.96212 480.96212 Loop time of 310.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.279 ns/day, 86.157 hours/ns, 3.224 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.03 | 310.03 | 310.03 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10208 | 0.10208 | 0.10208 | 0.0 | 0.03 Other | | 0.01082 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124154 ave 124154 max 124154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124154 Ave neighs/atom = 62.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869011228276, Press = -1.52151481828747 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 174.73165 174.73165 88.111063 88.111063 335.23063 335.23063 36985.188 36985.188 -4489.7835 -4489.7835 71000 168.96532 168.96532 83.469534 83.469534 330.87752 330.87752 36848.888 36848.888 1918.0023 1918.0023 Loop time of 301.944 on 1 procs for 1000 steps with 2000 atoms Performance: 0.286 ns/day, 83.873 hours/ns, 3.312 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.77 | 301.77 | 301.77 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04278 | 0.04278 | 0.04278 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 0.04 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765 ave 3765 max 3765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123716 ave 123716 max 123716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123716 Ave neighs/atom = 61.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811303587996, Press = -0.875309076408661 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 168.96532 168.96532 83.469534 83.469534 330.87752 330.87752 36848.888 36848.888 1918.0023 1918.0023 72000 174.17124 174.17124 88.632348 88.632348 331.04435 331.04435 36934.552 36934.552 -1818.307 -1818.307 Loop time of 301.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.286 ns/day, 83.797 hours/ns, 3.315 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.55 | 301.55 | 301.55 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022995 | 0.022995 | 0.022995 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.090726 | 0.090726 | 0.090726 | 0.0 | 0.03 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124078 ave 124078 max 124078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124078 Ave neighs/atom = 62.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801506379871, Press = -1.36550254431718 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 174.17124 174.17124 88.632348 88.632348 331.04435 331.04435 36934.552 36934.552 -1818.307 -1818.307 73000 169.58943 169.58943 84.862456 84.862456 327.90213 327.90213 36847.626 36847.626 2229.6166 2229.6166 Loop time of 277.629 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.119 hours/ns, 3.602 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.49 | 277.49 | 277.49 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.10257 | 0.10257 | 0.10257 | 0.0 | 0.04 Other | | 0.01055 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3702 ave 3702 max 3702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123926 ave 123926 max 123926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123926 Ave neighs/atom = 61.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795113667713, Press = -0.995321675064131 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 169.58943 169.58943 84.862456 84.862456 327.90213 327.90213 36847.626 36847.626 2229.6166 2229.6166 74000 173.22904 173.22904 87.307288 87.307288 332.52605 332.52605 36909.036 36909.036 -633.0038 -633.0038 Loop time of 275.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.447 hours/ns, 3.634 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.07 | 275.07 | 275.07 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022928 | 0.022928 | 0.022928 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10278 | 0.10278 | 0.10278 | 0.0 | 0.04 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124140 ave 124140 max 124140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124140 Ave neighs/atom = 62.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782151076878, Press = -1.68222987629112 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 173.22904 173.22904 87.307288 87.307288 332.52605 332.52605 36909.036 36909.036 -633.0038 -633.0038 75000 177.5411 177.5411 87.279529 87.279529 349.32161 349.32161 36924.511 36924.511 -1233.4595 -1233.4595 Loop time of 280.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 77.888 hours/ns, 3.566 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.27 | 280.27 | 280.27 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022722 | 0.022722 | 0.022722 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.094069 | 0.094069 | 0.094069 | 0.0 | 0.03 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3721 ave 3721 max 3721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123972 ave 123972 max 123972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123972 Ave neighs/atom = 61.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793703059344, Press = -0.779522743626788 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 177.5411 177.5411 87.279529 87.279529 349.32161 349.32161 36924.511 36924.511 -1233.4595 -1233.4595 76000 170.41604 170.41604 86.944388 86.944388 323.04394 323.04394 36870.098 36870.098 1426.1201 1426.1201 Loop time of 280.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 78.026 hours/ns, 3.560 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.75 | 280.75 | 280.75 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1131 | 0.1131 | 0.1131 | 0.0 | 0.04 Other | | 0.01066 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123886 ave 123886 max 123886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123886 Ave neighs/atom = 61.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827987158255, Press = -1.36751691808791 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 170.41604 170.41604 86.944388 86.944388 323.04394 323.04394 36870.098 36870.098 1426.1201 1426.1201 77000 176.88365 176.88365 88.501296 88.501296 342.04884 342.04884 36924.507 36924.507 -1024.5786 -1024.5786 Loop time of 267.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.382 hours/ns, 3.734 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.66 | 267.66 | 267.66 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082258 | 0.082258 | 0.082258 | 0.0 | 0.03 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123966 ave 123966 max 123966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123966 Ave neighs/atom = 61.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838903403384, Press = -0.793256325183351 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 176.88365 176.88365 88.501296 88.501296 342.04884 342.04884 36924.507 36924.507 -1024.5786 -1024.5786 78000 172.46585 172.46585 87.82227 87.82227 327.57942 327.57942 36934.846 36934.846 -1889.0185 -1889.0185 Loop time of 279.977 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.771 hours/ns, 3.572 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.84 | 279.84 | 279.84 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022881 | 0.022881 | 0.022881 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.04 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123942 ave 123942 max 123942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123942 Ave neighs/atom = 61.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872896459751, Press = -1.5292633069084 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 172.46585 172.46585 87.82227 87.82227 327.57942 327.57942 36934.846 36934.846 -1889.0185 -1889.0185 79000 176.71298 176.71298 89.085785 89.085785 339.12631 339.12631 36888.092 36888.092 968.07845 968.07845 Loop time of 275.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.399 hours/ns, 3.636 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.9 | 274.9 | 274.9 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.085716 | 0.085716 | 0.085716 | 0.0 | 0.03 Other | | 0.03059 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123886 ave 123886 max 123886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123886 Ave neighs/atom = 61.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90303225298, Press = 0.107301206395687 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 176.71298 176.71298 89.085785 89.085785 339.12631 339.12631 36888.092 36888.092 968.07845 968.07845 80000 170.71991 170.71991 86.660643 86.660643 325.31807 325.31807 36870.488 36870.488 1263.1247 1263.1247 Loop time of 262.593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.329 ns/day, 72.942 hours/ns, 3.808 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.48 | 262.48 | 262.48 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022719 | 0.022719 | 0.022719 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.082535 | 0.082535 | 0.082535 | 0.0 | 0.03 Other | | 0.01055 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124022 ave 124022 max 124022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124022 Ave neighs/atom = 62.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924543889347, Press = -1.11305504375409 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 170.71991 170.71991 86.660643 86.660643 325.31807 325.31807 36870.488 36870.488 1263.1247 1263.1247 81000 177.91805 177.91805 89.90555 89.90555 340.61746 340.61746 36943.101 36943.101 -1839.9505 -1839.9505 Loop time of 247.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.349 ns/day, 68.713 hours/ns, 4.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.25 | 247.25 | 247.25 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082376 | 0.082376 | 0.082376 | 0.0 | 0.03 Other | | 0.01057 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124134 ave 124134 max 124134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124134 Ave neighs/atom = 62.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.950847993307, Press = -0.472241236834784 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 177.91805 177.91805 89.90555 89.90555 340.61746 340.61746 36943.101 36943.101 -1839.9505 -1839.9505 82000 174.16515 174.16515 88.578873 88.578873 331.22773 331.22773 36884.053 36884.053 1052.103 1052.103 Loop time of 230.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.076 hours/ns, 4.335 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.56 | 230.56 | 230.56 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.080148 | 0.080148 | 0.080148 | 0.0 | 0.03 Other | | 0.01026 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3695 ave 3695 max 3695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123892 ave 123892 max 123892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123892 Ave neighs/atom = 61.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947733709279, Press = -1.20804748010639 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 174.16515 174.16515 88.578873 88.578873 331.22773 331.22773 36884.053 36884.053 1052.103 1052.103 83000 176.27724 176.27724 89.137874 89.137874 337.23837 337.23837 36942.836 36942.836 -2020.3645 -2020.3645 Loop time of 234.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.146 hours/ns, 4.264 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.41 | 234.41 | 234.41 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02255 | 0.02255 | 0.02255 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080575 | 0.080575 | 0.080575 | 0.0 | 0.03 Other | | 0.01033 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124082 ave 124082 max 124082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124082 Ave neighs/atom = 62.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.967069664047, Press = -0.933393705451483 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 176.27724 176.27724 89.137874 89.137874 337.23837 337.23837 36942.836 36942.836 -2020.3645 -2020.3645 84000 173.78771 173.78771 85.474145 85.474145 341.78262 341.78262 36893.402 36893.402 127.50119 127.50119 Loop time of 231.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.286 hours/ns, 4.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.32 | 231.32 | 231.32 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080492 | 0.080492 | 0.080492 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123884 ave 123884 max 123884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123884 Ave neighs/atom = 61.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957668829703, Press = -0.470013292685182 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 173.78771 173.78771 85.474145 85.474145 341.78262 341.78262 36893.402 36893.402 127.50119 127.50119 85000 171.77453 171.77453 87.214019 87.214019 327.25793 327.25793 36918.994 36918.994 -1078.5037 -1078.5037 Loop time of 234.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.197 hours/ns, 4.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.59 | 234.59 | 234.59 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02256 | 0.02256 | 0.02256 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081159 | 0.081159 | 0.081159 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124028 ave 124028 max 124028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124028 Ave neighs/atom = 62.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.970540692864, Press = -0.950691434339345 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 171.77453 171.77453 87.214019 87.214019 327.25793 327.25793 36918.994 36918.994 -1078.5037 -1078.5037 86000 168.88614 168.88614 84.925182 84.925182 324.93757 324.93757 36873.542 36873.542 933.42409 933.42409 Loop time of 235.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.353 hours/ns, 4.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.16 | 235.16 | 235.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022293 | 0.022293 | 0.022293 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.080857 | 0.080857 | 0.080857 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123952 ave 123952 max 123952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123952 Ave neighs/atom = 61.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971917587837, Press = -1.13688941419283 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 168.88614 168.88614 84.925182 84.925182 324.93757 324.93757 36873.542 36873.542 933.42409 933.42409 87000 172.06409 172.06409 87.275354 87.275354 328.14117 328.14117 36907.548 36907.548 -583.07694 -583.07694 Loop time of 231.007 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.169 hours/ns, 4.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.89 | 230.89 | 230.89 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02203 | 0.02203 | 0.02203 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081142 | 0.081142 | 0.081142 | 0.0 | 0.04 Other | | 0.01019 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124066 ave 124066 max 124066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124066 Ave neighs/atom = 62.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963163339413, Press = -1.45232409672906 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 172.06409 172.06409 87.275354 87.275354 328.14117 328.14117 36907.548 36907.548 -583.07694 -583.07694 88000 173.94537 173.94537 87.980914 87.980914 332.69132 332.69132 36939.534 36939.534 -2097.7977 -2097.7977 Loop time of 235.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.371 hours/ns, 4.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.22 | 235.22 | 235.22 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080799 | 0.080799 | 0.080799 | 0.0 | 0.03 Other | | 0.01025 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123968 ave 123968 max 123968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123968 Ave neighs/atom = 61.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.964046911596, Press = -0.584652896767262 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 173.94537 173.94537 87.980914 87.980914 332.69132 332.69132 36939.534 36939.534 -2097.7977 -2097.7977 89000 169.94876 169.94876 85.991839 85.991839 324.92195 324.92195 36875.719 36875.719 940.31913 940.31913 Loop time of 233.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.954 hours/ns, 4.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.72 | 233.72 | 233.72 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080424 | 0.080424 | 0.080424 | 0.0 | 0.03 Other | | 0.01023 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124068 ave 124068 max 124068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124068 Ave neighs/atom = 62.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.969418138538, Press = -0.802601430278865 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 169.94876 169.94876 85.991839 85.991839 324.92195 324.92195 36875.719 36875.719 940.31913 940.31913 90000 174.48181 174.48181 87.373371 87.373371 337.11868 337.11868 36919.378 36919.378 -1113.2927 -1113.2927 Loop time of 233.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.736 hours/ns, 4.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.94 | 232.94 | 232.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08075 | 0.08075 | 0.08075 | 0.0 | 0.03 Other | | 0.01029 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124044 ave 124044 max 124044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124044 Ave neighs/atom = 62.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963753169585, Press = -1.32995434175166 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 174.48181 174.48181 87.373371 87.373371 337.11868 337.11868 36919.378 36919.378 -1113.2927 -1113.2927 91000 169.48028 169.48028 87.130847 87.130847 318.70082 318.70082 36877.65 36877.65 1122.2039 1122.2039 Loop time of 232.347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.541 hours/ns, 4.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.23 | 232.23 | 232.23 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022486 | 0.022486 | 0.022486 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080209 | 0.080209 | 0.080209 | 0.0 | 0.03 Other | | 0.01024 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123964 ave 123964 max 123964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123964 Ave neighs/atom = 61.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95627311354, Press = -1.21567564846168 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 169.48028 169.48028 87.130847 87.130847 318.70082 318.70082 36877.65 36877.65 1122.2039 1122.2039 92000 175.96196 175.96196 87.320009 87.320009 343.05353 343.05353 36920.485 36920.485 -1082.9518 -1082.9518 Loop time of 232.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.642 hours/ns, 4.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.6 | 232.6 | 232.6 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080518 | 0.080518 | 0.080518 | 0.0 | 0.03 Other | | 0.01027 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124084 ave 124084 max 124084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124084 Ave neighs/atom = 62.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935413485389, Press = -1.38455360065716 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 175.96196 175.96196 87.320009 87.320009 343.05353 343.05353 36920.485 36920.485 -1082.9518 -1082.9518 93000 173.18249 173.18249 86.772443 86.772443 334.4158 334.4158 36930.297 36930.297 -1776.1917 -1776.1917 Loop time of 231.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.357 hours/ns, 4.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.57 | 231.57 | 231.57 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022222 | 0.022222 | 0.022222 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.08061 | 0.08061 | 0.08061 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123986 ave 123986 max 123986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123986 Ave neighs/atom = 61.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9460269408, Press = -0.429238510044653 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 173.18249 173.18249 86.772443 86.772443 334.4158 334.4158 36930.297 36930.297 -1776.1917 -1776.1917 94000 168.9663 168.9663 86.101406 86.101406 320.69571 320.69571 36851.019 36851.019 2237.303 2237.303 Loop time of 233.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.878 hours/ns, 4.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.45 | 233.45 | 233.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.01 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.080776 | 0.080776 | 0.080776 | 0.0 | 0.03 Other | | 0.01033 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3691 ave 3691 max 3691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123908 ave 123908 max 123908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123908 Ave neighs/atom = 61.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924963093772, Press = -1.18653142270385 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 168.9663 168.9663 86.101406 86.101406 320.69571 320.69571 36851.019 36851.019 2237.303 2237.303 95000 174.69773 174.69773 87.42627 87.42627 337.74957 337.74957 36931.21 36931.21 -1645.8933 -1645.8933 Loop time of 234.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.090 hours/ns, 4.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.21 | 234.21 | 234.21 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022345 | 0.022345 | 0.022345 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.080891 | 0.080891 | 0.080891 | 0.0 | 0.03 Other | | 0.01045 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124162 ave 124162 max 124162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124162 Ave neighs/atom = 62.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908696860057, Press = -1.13549506612198 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 174.69773 174.69773 87.42627 87.42627 337.74957 337.74957 36931.21 36931.21 -1645.8933 -1645.8933 96000 168.78449 168.78449 86.190097 86.190097 319.64885 319.64885 36875.11 36875.11 953.56727 953.56727 Loop time of 235.54 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.428 hours/ns, 4.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.43 | 235.43 | 235.43 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022206 | 0.022206 | 0.022206 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.081208 | 0.081208 | 0.081208 | 0.0 | 0.03 Other | | 0.01036 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123912 ave 123912 max 123912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123912 Ave neighs/atom = 61.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888524812781, Press = -0.337878046673252 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 168.78449 168.78449 86.190097 86.190097 319.64885 319.64885 36875.11 36875.11 953.56727 953.56727 97000 174.40443 174.40443 87.413552 87.413552 336.66368 336.66368 36885.867 36885.867 837.72983 837.72983 Loop time of 232.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.709 hours/ns, 4.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.84 | 232.84 | 232.84 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082287 | 0.082287 | 0.082287 | 0.0 | 0.04 Other | | 0.01035 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124136 ave 124136 max 124136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124136 Ave neighs/atom = 62.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875889723387, Press = -1.1425464176926 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 174.40443 174.40443 87.413552 87.413552 336.66368 336.66368 36885.867 36885.867 837.72983 837.72983 98000 170.7026 170.7026 85.365538 85.365538 330.26324 330.26324 36877.68 36877.68 693.2446 693.2446 Loop time of 228.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.410 hours/ns, 4.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.16 | 228.16 | 228.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023037 | 0.023037 | 0.023037 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080533 | 0.080533 | 0.080533 | 0.0 | 0.04 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124018 ave 124018 max 124018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124018 Ave neighs/atom = 62.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843374339949, Press = -0.654765768874938 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 170.7026 170.7026 85.365538 85.365538 330.26324 330.26324 36877.68 36877.68 693.2446 693.2446 99000 173.03879 173.03879 87.689425 87.689425 330.31088 330.31088 36849.061 36849.061 2596.549 2596.549 Loop time of 231.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.323 hours/ns, 4.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.45 | 231.45 | 231.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.080451 | 0.080451 | 0.080451 | 0.0 | 0.03 Other | | 0.01029 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124080 ave 124080 max 124080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124080 Ave neighs/atom = 62.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839715720455, Press = -0.95642814754782 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 173.03879 173.03879 87.689425 87.689425 330.31088 330.31088 36849.061 36849.061 2596.549 2596.549 100000 173.41393 173.41393 87.17566 87.17566 333.75102 333.75102 36870.339 36870.339 1519.1442 1519.1442 Loop time of 235.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.480 hours/ns, 4.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.61 | 235.61 | 235.61 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.01 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.080845 | 0.080845 | 0.080845 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124086 ave 124086 max 124086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124086 Ave neighs/atom = 62.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829115993854, Press = -1.2301021494197 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 173.41393 173.41393 87.17566 87.17566 333.75102 333.75102 36870.339 36870.339 1519.1442 1519.1442 101000 171.66945 171.66945 87.725537 87.725537 324.87161 324.87161 36896.681 36896.681 164.40076 164.40076 Loop time of 232.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.539 hours/ns, 4.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.23 | 232.23 | 232.23 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080888 | 0.080888 | 0.080888 | 0.0 | 0.03 Other | | 0.01035 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124058 ave 124058 max 124058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124058 Ave neighs/atom = 62.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814678191647, Press = -0.459637106738488 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 171.66945 171.66945 87.725537 87.725537 324.87161 324.87161 36896.681 36896.681 164.40076 164.40076 102000 175.56484 175.56484 87.542333 87.542333 340.65622 340.65622 36886.863 36886.863 706.33702 706.33702 Loop time of 235.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.380 hours/ns, 4.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.26 | 235.26 | 235.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.080577 | 0.080577 | 0.080577 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3735 ave 3735 max 3735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124000 ave 124000 max 124000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124000 Ave neighs/atom = 62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81466462087, Press = -1.06614525128458 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 175.56484 175.56484 87.542333 87.542333 340.65622 340.65622 36886.863 36886.863 706.33702 706.33702 103000 171.80385 171.80385 85.45184 85.45184 334.19122 334.19122 36896.111 36896.111 -140.86686 -140.86686 Loop time of 234.754 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.210 hours/ns, 4.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.64 | 234.64 | 234.64 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080965 | 0.080965 | 0.080965 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124108 ave 124108 max 124108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124108 Ave neighs/atom = 62.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836402820385, Press = -0.8082623606154 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 171.80385 171.80385 85.45184 85.45184 334.19122 334.19122 36896.111 36896.111 -140.86686 -140.86686 104000 168.22595 168.22595 84.021054 84.021054 325.88164 325.88164 36894.352 36894.352 -416.02366 -416.02366 Loop time of 233.639 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.900 hours/ns, 4.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.52 | 233.52 | 233.52 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022704 | 0.022704 | 0.022704 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.081646 | 0.081646 | 0.081646 | 0.0 | 0.03 Other | | 0.01045 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123952 ave 123952 max 123952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123952 Ave neighs/atom = 61.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842364605446, Press = -0.419793408807948 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 168.22595 168.22595 84.021054 84.021054 325.88164 325.88164 36894.352 36894.352 -416.02366 -416.02366 105000 173.55504 173.55504 86.481131 86.481131 336.98503 336.98503 36935.648 36935.648 -2085.6468 -2085.6468 Loop time of 234.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.184 hours/ns, 4.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.55 | 234.55 | 234.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022548 | 0.022548 | 0.022548 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.08082 | 0.08082 | 0.08082 | 0.0 | 0.03 Other | | 0.01031 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124076 ave 124076 max 124076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124076 Ave neighs/atom = 62.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846931942869, Press = -0.906982615241827 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 173.55504 173.55504 86.481131 86.481131 336.98503 336.98503 36935.648 36935.648 -2085.6468 -2085.6468 106000 174.52048 174.52048 86.355455 86.355455 341.20775 341.20775 36847.3 36847.3 2715.6556 2715.6556 Loop time of 232.746 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.652 hours/ns, 4.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.63 | 232.63 | 232.63 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022529 | 0.022529 | 0.022529 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08049 | 0.08049 | 0.08049 | 0.0 | 0.03 Other | | 0.01044 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123892 ave 123892 max 123892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123892 Ave neighs/atom = 61.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864507749275, Press = -0.702271134471416 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 174.52048 174.52048 86.355455 86.355455 341.20775 341.20775 36847.3 36847.3 2715.6556 2715.6556 107000 168.97898 168.97898 85.28794 85.28794 323.89297 323.89297 36910.868 36910.868 -1001.2168 -1001.2168 Loop time of 233.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.952 hours/ns, 4.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.71 | 233.71 | 233.71 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022325 | 0.022325 | 0.022325 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080392 | 0.080392 | 0.080392 | 0.0 | 0.03 Other | | 0.01035 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124190 ave 124190 max 124190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124190 Ave neighs/atom = 62.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862757644592, Press = -0.641210006469927 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 168.97898 168.97898 85.28794 85.28794 323.89297 323.89297 36910.868 36910.868 -1001.2168 -1001.2168 108000 174.86905 174.86905 88.334913 88.334913 334.89607 334.89607 36844.114 36844.114 3111.4604 3111.4604 Loop time of 233.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.907 hours/ns, 4.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.55 | 233.55 | 233.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022298 | 0.022298 | 0.022298 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080822 | 0.080822 | 0.080822 | 0.0 | 0.03 Other | | 0.0103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3721 ave 3721 max 3721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123976 ave 123976 max 123976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123976 Ave neighs/atom = 61.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830874941873, Press = -0.93130630046719 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 174.86905 174.86905 88.334913 88.334913 334.89607 334.89607 36844.114 36844.114 3111.4604 3111.4604 109000 171.54797 171.54797 86.642877 86.642877 328.59148 328.59148 36910.231 36910.231 -808.12147 -808.12147 Loop time of 233.172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.770 hours/ns, 4.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.06 | 233.06 | 233.06 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022619 | 0.022619 | 0.022619 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.081094 | 0.081094 | 0.081094 | 0.0 | 0.03 Other | | 0.01031 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124144 ave 124144 max 124144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124144 Ave neighs/atom = 62.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841705850646, Press = -0.928631733439381 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 171.54797 171.54797 86.642877 86.642877 328.59148 328.59148 36910.231 36910.231 -808.12147 -808.12147 110000 175.0761 175.0761 87.675325 87.675325 338.25004 338.25004 36850.86 36850.86 2754.4256 2754.4256 Loop time of 233.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.730 hours/ns, 4.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.91 | 232.91 | 232.91 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022421 | 0.022421 | 0.022421 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080813 | 0.080813 | 0.080813 | 0.0 | 0.03 Other | | 0.01026 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124012 ave 124012 max 124012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124012 Ave neighs/atom = 62.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841416904015, Press = -0.957801873794857 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 175.0761 175.0761 87.675325 87.675325 338.25004 338.25004 36850.86 36850.86 2754.4256 2754.4256 111000 172.41743 172.41743 88.54848 88.54848 324.58151 324.58151 36959.884 36959.884 -3014.9096 -3014.9096 Loop time of 232.719 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.644 hours/ns, 4.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.6 | 232.6 | 232.6 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082144 | 0.082144 | 0.082144 | 0.0 | 0.04 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124078 ave 124078 max 124078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124078 Ave neighs/atom = 62.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853856240953, Press = -0.40877355112295 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 172.41743 172.41743 88.54848 88.54848 324.58151 324.58151 36959.884 36959.884 -3014.9096 -3014.9096 112000 174.2802 174.2802 86.107015 86.107015 341.23935 341.23935 36852.815 36852.815 2360.945 2360.945 Loop time of 231.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.276 hours/ns, 4.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.28 | 231.28 | 231.28 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.083127 | 0.083127 | 0.083127 | 0.0 | 0.04 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123870 ave 123870 max 123870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123870 Ave neighs/atom = 61.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855711984494, Press = -0.699124610426864 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 174.2802 174.2802 86.107015 86.107015 341.23935 341.23935 36852.815 36852.815 2360.945 2360.945 113000 177.43791 177.43791 87.586537 87.586537 347.73411 347.73411 36875.01 36875.01 1528.4681 1528.4681 Loop time of 230.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.166 hours/ns, 4.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.88 | 230.88 | 230.88 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.08014 | 0.08014 | 0.08014 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124132 ave 124132 max 124132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124132 Ave neighs/atom = 62.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877932156089, Press = -0.900558874486732 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 177.43791 177.43791 87.586537 87.586537 347.73411 347.73411 36875.01 36875.01 1528.4681 1528.4681 114000 173.70425 173.70425 88.266381 88.266381 330.65339 330.65339 36862.001 36862.001 2094.7969 2094.7969 Loop time of 232.475 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.576 hours/ns, 4.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.36 | 232.36 | 232.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.080883 | 0.080883 | 0.080883 | 0.0 | 0.03 Other | | 0.01031 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124010 ave 124010 max 124010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124010 Ave neighs/atom = 62.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871186260945, Press = -0.658641227806017 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 173.70425 173.70425 88.266381 88.266381 330.65339 330.65339 36862.001 36862.001 2094.7969 2094.7969 115000 173.36655 173.36655 88.11637 88.11637 329.92701 329.92701 36894.618 36894.618 458.69314 458.69314 Loop time of 233.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.739 hours/ns, 4.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.95 | 232.95 | 232.95 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022169 | 0.022169 | 0.022169 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080749 | 0.080749 | 0.080749 | 0.0 | 0.03 Other | | 0.01029 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3707 ave 3707 max 3707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124156 ave 124156 max 124156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124156 Ave neighs/atom = 62.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843341915248, Press = -0.530527915752703 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 173.36655 173.36655 88.11637 88.11637 329.92701 329.92701 36894.618 36894.618 458.69314 458.69314 116000 172.83273 172.83273 86.317824 86.317824 334.82161 334.82161 36870.386 36870.386 1334.1198 1334.1198 Loop time of 231.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.302 hours/ns, 4.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.37 | 231.37 | 231.37 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080936 | 0.080936 | 0.080936 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3703 ave 3703 max 3703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123954 ave 123954 max 123954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123954 Ave neighs/atom = 61.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863620214229, Press = -1.01473677636009 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 172.83273 172.83273 86.317824 86.317824 334.82161 334.82161 36870.386 36870.386 1334.1198 1334.1198 117000 178.46148 178.46148 91.793355 91.793355 335.4146 335.4146 36906.021 36906.021 478.2124 478.2124 Loop time of 231.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.371 hours/ns, 4.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.62 | 231.62 | 231.62 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022214 | 0.022214 | 0.022214 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080415 | 0.080415 | 0.080415 | 0.0 | 0.03 Other | | 0.01026 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124168 ave 124168 max 124168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124168 Ave neighs/atom = 62.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891769679394, Press = -0.508104655518524 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 178.46148 178.46148 91.793355 91.793355 335.4146 335.4146 36906.021 36906.021 478.2124 478.2124 118000 172.58073 172.58073 87.88983 87.88983 327.76253 327.76253 36885.106 36885.106 753.10282 753.10282 Loop time of 233.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.752 hours/ns, 4.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.99 | 232.99 | 232.99 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.080799 | 0.080799 | 0.080799 | 0.0 | 0.03 Other | | 0.01026 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123968 ave 123968 max 123968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123968 Ave neighs/atom = 61.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910437564198, Press = -0.711804505021192 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 172.58073 172.58073 87.88983 87.88983 327.76253 327.76253 36885.106 36885.106 753.10282 753.10282 119000 172.66368 172.66368 85.400975 85.400975 337.7157 337.7157 36861.789 36861.789 1771.7445 1771.7445 Loop time of 229.327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.702 hours/ns, 4.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.21 | 229.21 | 229.21 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024051 | 0.024051 | 0.024051 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080321 | 0.080321 | 0.080321 | 0.0 | 0.04 Other | | 0.01028 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124112 ave 124112 max 124112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124112 Ave neighs/atom = 62.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923390490653, Press = -1.12400633574854 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 172.66368 172.66368 85.400975 85.400975 337.7157 337.7157 36861.789 36861.789 1771.7445 1771.7445 120000 174.5944 174.5944 88.674246 88.674246 332.51989 332.51989 36964.406 36964.406 -3026.6958 -3026.6958 Loop time of 233.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.801 hours/ns, 4.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.17 | 233.17 | 233.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080674 | 0.080674 | 0.080674 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124188 ave 124188 max 124188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124188 Ave neighs/atom = 62.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910225443586, Press = -1.03717987654427 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 174.5944 174.5944 88.674246 88.674246 332.51989 332.51989 36964.406 36964.406 -3026.6958 -3026.6958 121000 172.0958 172.0958 85.270423 85.270423 336.02317 336.02317 36896.83 36896.83 -193.05089 -193.05089 Loop time of 231.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.438 hours/ns, 4.311 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.86 | 231.86 | 231.86 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022144 | 0.022144 | 0.022144 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080518 | 0.080518 | 0.080518 | 0.0 | 0.03 Other | | 0.01025 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123834 ave 123834 max 123834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123834 Ave neighs/atom = 61.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912670177615, Press = -0.495675412908277 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 172.0958 172.0958 85.270423 85.270423 336.02317 336.02317 36896.83 36896.83 -193.05089 -193.05089 122000 175.13969 175.13969 89.689657 89.689657 330.70047 330.70047 36946.332 36946.332 -2092.8756 -2092.8756 Loop time of 232.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.467 hours/ns, 4.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.97 | 231.97 | 231.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.08082 | 0.08082 | 0.08082 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124038 ave 124038 max 124038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124038 Ave neighs/atom = 62.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908690387618, Press = -0.691287055780057 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 175.13969 175.13969 89.689657 89.689657 330.70047 330.70047 36946.332 36946.332 -2092.8756 -2092.8756 123000 172.99404 172.99404 87.254122 87.254122 331.82233 331.82233 36875.472 36875.472 1285.2226 1285.2226 Loop time of 231.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.351 hours/ns, 4.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.55 | 231.55 | 231.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08064 | 0.08064 | 0.08064 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123840 ave 123840 max 123840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123840 Ave neighs/atom = 61.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911274813272, Press = -0.626546243250545 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 172.99404 172.99404 87.254122 87.254122 331.82233 331.82233 36875.472 36875.472 1285.2226 1285.2226 124000 170.13468 170.13468 85.435418 85.435418 327.79489 327.79489 36877.249 36877.249 915.13307 915.13307 Loop time of 231.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.259 hours/ns, 4.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.22 | 231.22 | 231.22 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022108 | 0.022108 | 0.022108 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080116 | 0.080116 | 0.080116 | 0.0 | 0.03 Other | | 0.01029 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124104 ave 124104 max 124104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124104 Ave neighs/atom = 62.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882271210579, Press = -0.845334642465958 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 170.13468 170.13468 85.435418 85.435418 327.79489 327.79489 36877.249 36877.249 915.13307 915.13307 125000 175.8111 175.8111 88.164576 88.164576 339.20109 339.20109 36921.006 36921.006 -910.0566 -910.0566 Loop time of 232.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.475 hours/ns, 4.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232 | 232 | 232 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080668 | 0.080668 | 0.080668 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124126 ave 124126 max 124126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124126 Ave neighs/atom = 62.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87906903908, Press = -0.297362467994914 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 175.8111 175.8111 88.164576 88.164576 339.20109 339.20109 36921.006 36921.006 -910.0566 -910.0566 126000 174.58459 174.58459 88.167326 88.167326 334.44376 334.44376 36922.836 36922.836 -1004.8005 -1004.8005 Loop time of 236.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.365 ns/day, 65.734 hours/ns, 4.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.53 | 236.53 | 236.53 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022708 | 0.022708 | 0.022708 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.081916 | 0.081916 | 0.081916 | 0.0 | 0.03 Other | | 0.01052 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123956 ave 123956 max 123956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123956 Ave neighs/atom = 61.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869508966762, Press = -0.9506578462833 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 174.58459 174.58459 88.167326 88.167326 334.44376 334.44376 36922.836 36922.836 -1004.8005 -1004.8005 127000 172.8713 172.8713 86.047111 86.047111 336.01858 336.01858 36856.194 36856.194 2180.6765 2180.6765 Loop time of 231.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.291 hours/ns, 4.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.33 | 231.33 | 231.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022263 | 0.022263 | 0.022263 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080515 | 0.080515 | 0.080515 | 0.0 | 0.03 Other | | 0.01036 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123910 ave 123910 max 123910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123910 Ave neighs/atom = 61.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890131539342, Press = 0.168541151757099 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 172.8713 172.8713 86.047111 86.047111 336.01858 336.01858 36856.194 36856.194 2180.6765 2180.6765 128000 175.34046 175.34046 86.776032 86.776032 342.75348 342.75348 36915.749 36915.749 -765.91809 -765.91809 Loop time of 233.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.984 hours/ns, 4.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.83 | 233.83 | 233.83 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022462 | 0.022462 | 0.022462 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080839 | 0.080839 | 0.080839 | 0.0 | 0.03 Other | | 0.01039 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124126 ave 124126 max 124126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124126 Ave neighs/atom = 62.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891575304735, Press = -0.990858404190385 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 175.34046 175.34046 86.776032 86.776032 342.75348 342.75348 36915.749 36915.749 -765.91809 -765.91809 129000 168.87779 168.87779 83.931737 83.931737 328.75001 328.75001 36927.657 36927.657 -2082.0803 -2082.0803 Loop time of 233.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.807 hours/ns, 4.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.19 | 233.19 | 233.19 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080719 | 0.080719 | 0.080719 | 0.0 | 0.03 Other | | 0.01027 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123880 ave 123880 max 123880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123880 Ave neighs/atom = 61.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890974439014, Press = -0.475548150238002 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 168.87779 168.87779 83.931737 83.931737 328.75001 328.75001 36927.657 36927.657 -2082.0803 -2082.0803 130000 174.12679 174.12679 87.795759 87.795759 334.11001 334.11001 36890.913 36890.913 479.49813 479.49813 Loop time of 230.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.017 hours/ns, 4.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.35 | 230.35 | 230.35 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080241 | 0.080241 | 0.080241 | 0.0 | 0.03 Other | | 0.01022 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123890 ave 123890 max 123890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123890 Ave neighs/atom = 61.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882208150374, Press = -0.744631695441058 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 174.12679 174.12679 87.795759 87.795759 334.11001 334.11001 36890.913 36890.913 479.49813 479.49813 131000 167.0641 167.0641 84.119384 84.119384 321.00464 321.00464 36912.591 36912.591 -1354.1728 -1354.1728 Loop time of 235.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.503 hours/ns, 4.241 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.7 | 235.7 | 235.7 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022565 | 0.022565 | 0.022565 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.080688 | 0.080688 | 0.080688 | 0.0 | 0.03 Other | | 0.0103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124006 ave 124006 max 124006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124006 Ave neighs/atom = 62.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860544214465, Press = -0.43285320253627 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 167.0641 167.0641 84.119384 84.119384 321.00464 321.00464 36912.591 36912.591 -1354.1728 -1354.1728 132000 172.49997 172.49997 86.44892 86.44892 333.02648 333.02648 36808.065 36808.065 4828.2324 4828.2324 Loop time of 231.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.346 hours/ns, 4.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.53 | 231.53 | 231.53 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.080541 | 0.080541 | 0.080541 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124040 ave 124040 max 124040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124040 Ave neighs/atom = 62.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850864780621, Press = -0.824108417525062 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 172.49997 172.49997 86.44892 86.44892 333.02648 333.02648 36808.065 36808.065 4828.2324 4828.2324 133000 179.3278 179.3278 91.472016 91.472016 340.01096 340.01096 36975.088 36975.088 -3101.0639 -3101.0639 Loop time of 232.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.642 hours/ns, 4.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.6 | 232.6 | 232.6 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02238 | 0.02238 | 0.02238 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080884 | 0.080884 | 0.080884 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124256 ave 124256 max 124256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124256 Ave neighs/atom = 62.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854347394544, Press = -0.236947304915757 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 179.3278 179.3278 91.472016 91.472016 340.01096 340.01096 36975.088 36975.088 -3101.0639 -3101.0639 134000 172.15725 172.15725 86.008179 86.008179 333.40583 333.40583 36832.994 36832.994 3379.791 3379.791 Loop time of 232.476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.577 hours/ns, 4.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.36 | 232.36 | 232.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.080972 | 0.080972 | 0.080972 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123724 ave 123724 max 123724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123724 Ave neighs/atom = 61.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875944909216, Press = -0.32835209556501 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 172.15725 172.15725 86.008179 86.008179 333.40583 333.40583 36832.994 36832.994 3379.791 3379.791 135000 174.32398 174.32398 89.669142 89.669142 327.62298 327.62298 36936.47 36936.47 -1498.0306 -1498.0306 Loop time of 232.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.601 hours/ns, 4.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.45 | 232.45 | 232.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081539 | 0.081539 | 0.081539 | 0.0 | 0.04 Other | | 0.01039 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124170 ave 124170 max 124170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124170 Ave neighs/atom = 62.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878720626629, Press = -0.349139879279655 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 174.32398 174.32398 89.669142 89.669142 327.62298 327.62298 36936.47 36936.47 -1498.0306 -1498.0306 136000 170.74525 170.74525 87.967995 87.967995 320.35653 320.35653 36891.484 36891.484 560.20153 560.20153 Loop time of 232.892 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.692 hours/ns, 4.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.78 | 232.78 | 232.78 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 0.01 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.080874 | 0.080874 | 0.080874 | 0.0 | 0.03 Other | | 0.01025 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123912 ave 123912 max 123912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123912 Ave neighs/atom = 61.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889653165528, Press = -0.455832519138452 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 170.74525 170.74525 87.967995 87.967995 320.35653 320.35653 36891.484 36891.484 560.20153 560.20153 137000 174.4751 174.4751 88.259672 88.259672 333.66261 333.66261 36844.762 36844.762 3105.117 3105.117 Loop time of 233.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.884 hours/ns, 4.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.47 | 233.47 | 233.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022051 | 0.022051 | 0.022051 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.080784 | 0.080784 | 0.080784 | 0.0 | 0.03 Other | | 0.01027 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124034 ave 124034 max 124034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124034 Ave neighs/atom = 62.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8859934486, Press = -0.830917047056184 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 174.4751 174.4751 88.259672 88.259672 333.66261 333.66261 36844.762 36844.762 3105.117 3105.117 138000 168.13274 168.13274 84.776792 84.776792 322.59615 322.59615 36927.726 36927.726 -1920.7633 -1920.7633 Loop time of 233.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.782 hours/ns, 4.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.1 | 233.1 | 233.1 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022198 | 0.022198 | 0.022198 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080838 | 0.080838 | 0.080838 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124122 ave 124122 max 124122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124122 Ave neighs/atom = 62.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877238134448, Press = -0.404638992307908 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 168.13274 168.13274 84.776792 84.776792 322.59615 322.59615 36927.726 36927.726 -1920.7633 -1920.7633 139000 173.82125 173.82125 88.480687 88.480687 330.27682 330.27682 36892.536 36892.536 600.35975 600.35975 Loop time of 230.306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.974 hours/ns, 4.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.19 | 230.19 | 230.19 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022406 | 0.022406 | 0.022406 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080567 | 0.080567 | 0.080567 | 0.0 | 0.03 Other | | 0.01029 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124026 ave 124026 max 124026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124026 Ave neighs/atom = 62.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873115537295, Press = -0.359111361216306 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 173.82125 173.82125 88.480687 88.480687 330.27682 330.27682 36892.536 36892.536 600.35975 600.35975 140000 173.68957 173.68957 86.837029 86.837029 336.1283 336.1283 36912.841 36912.841 -625.89666 -625.89666 Loop time of 233.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.841 hours/ns, 4.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.31 | 233.31 | 233.31 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081284 | 0.081284 | 0.081284 | 0.0 | 0.03 Other | | 0.01041 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124064 ave 124064 max 124064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124064 Ave neighs/atom = 62.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882300338918, Press = -0.217846547757862 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 173.68957 173.68957 86.837029 86.837029 336.1283 336.1283 36912.841 36912.841 -625.89666 -625.89666 141000 168.09894 168.09894 84.291342 84.291342 324.34408 324.34408 36890.08 36890.08 41.63771 41.63771 Loop time of 233.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.801 hours/ns, 4.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.17 | 233.17 | 233.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022427 | 0.022427 | 0.022427 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080843 | 0.080843 | 0.080843 | 0.0 | 0.03 Other | | 0.01035 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124006 ave 124006 max 124006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124006 Ave neighs/atom = 62.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86803834779, Press = -0.821997692384496 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 168.09894 168.09894 84.291342 84.291342 324.34408 324.34408 36890.08 36890.08 41.63771 41.63771 142000 175.11474 175.11474 88.492477 88.492477 335.2371 335.2371 36895.91 36895.91 585.12627 585.12627 Loop time of 234.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.014 hours/ns, 4.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.94 | 233.94 | 233.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.082866 | 0.082866 | 0.082866 | 0.0 | 0.04 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123962 ave 123962 max 123962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123962 Ave neighs/atom = 61.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848620513057, Press = -0.607961023907874 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 175.11474 175.11474 88.492477 88.492477 335.2371 335.2371 36895.91 36895.91 585.12627 585.12627 143000 171.62401 171.62401 84.47583 84.47583 337.27248 337.27248 36904.065 36904.065 -671.16091 -671.16091 Loop time of 233.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.977 hours/ns, 4.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.8 | 233.8 | 233.8 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.081146 | 0.081146 | 0.081146 | 0.0 | 0.03 Other | | 0.01032 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124018 ave 124018 max 124018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124018 Ave neighs/atom = 62.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856464293174, Press = -0.268427596358751 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 171.62401 171.62401 84.47583 84.47583 337.27248 337.27248 36904.065 36904.065 -671.16091 -671.16091 144000 173.31739 173.31739 86.710562 86.710562 335.17737 335.17737 36916.242 36916.242 -855.49208 -855.49208 Loop time of 231.454 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.293 hours/ns, 4.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.34 | 231.34 | 231.34 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022496 | 0.022496 | 0.022496 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.080714 | 0.080714 | 0.080714 | 0.0 | 0.03 Other | | 0.01038 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124068 ave 124068 max 124068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124068 Ave neighs/atom = 62.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880210030936, Press = -0.407666901478993 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 173.31739 173.31739 86.710562 86.710562 335.17737 335.17737 36916.242 36916.242 -855.49208 -855.49208 145000 177.71231 177.71231 89.610536 89.610536 340.96296 340.96296 36902.6 36902.6 391.1422 391.1422 Loop time of 233.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.994 hours/ns, 4.274 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.87 | 233.87 | 233.87 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022559 | 0.022559 | 0.022559 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.080774 | 0.080774 | 0.080774 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124044 ave 124044 max 124044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124044 Ave neighs/atom = 62.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886943393821, Press = -0.328429419059922 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 177.71231 177.71231 89.610536 89.610536 340.96296 340.96296 36902.6 36902.6 391.1422 391.1422 146000 169.61522 169.61522 85.02465 85.02465 327.37427 327.37427 36864.62 36864.62 1533.6392 1533.6392 Loop time of 231.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.424 hours/ns, 4.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.81 | 231.81 | 231.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022395 | 0.022395 | 0.022395 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080769 | 0.080769 | 0.080769 | 0.0 | 0.03 Other | | 0.01038 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123968 ave 123968 max 123968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123968 Ave neighs/atom = 61.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905545485317, Press = -0.702614977045254 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 169.61522 169.61522 85.02465 85.02465 327.37427 327.37427 36864.62 36864.62 1533.6392 1533.6392 147000 175.09576 175.09576 87.743263 87.743263 338.06318 338.06318 36935.547 36935.547 -1696.7662 -1696.7662 Loop time of 232.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.690 hours/ns, 4.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.77 | 232.77 | 232.77 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022645 | 0.022645 | 0.022645 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080932 | 0.080932 | 0.080932 | 0.0 | 0.03 Other | | 0.01024 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124148 ave 124148 max 124148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124148 Ave neighs/atom = 62.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904425560473, Press = -0.891517031682592 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 175.09576 175.09576 87.743263 87.743263 338.06318 338.06318 36935.547 36935.547 -1696.7662 -1696.7662 148000 170.93157 170.93157 84.773295 84.773295 333.44142 333.44142 36898.892 36898.892 -415.12317 -415.12317 Loop time of 234.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.101 hours/ns, 4.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.25 | 234.25 | 234.25 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.01 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.08072 | 0.08072 | 0.08072 | 0.0 | 0.03 Other | | 0.01033 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3739 ave 3739 max 3739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123942 ave 123942 max 123942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123942 Ave neighs/atom = 61.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908116554864, Press = -0.267088214129564 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 170.93157 170.93157 84.773295 84.773295 333.44142 333.44142 36898.892 36898.892 -415.12317 -415.12317 149000 174.71873 174.71873 87.563954 87.563954 337.298 337.298 36896.377 36896.377 383.9314 383.9314 Loop time of 231.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.426 hours/ns, 4.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.82 | 231.82 | 231.82 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080455 | 0.080455 | 0.080455 | 0.0 | 0.03 Other | | 0.01034 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3725 ave 3725 max 3725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123940 ave 123940 max 123940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123940 Ave neighs/atom = 61.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909362624796, Press = -0.630493466301921 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 174.71873 174.71873 87.563954 87.563954 337.298 337.298 36896.377 36896.377 383.9314 383.9314 150000 172.7644 172.7644 88.351361 88.351361 326.68721 326.68721 36891.087 36891.087 604.09203 604.09203 Loop time of 232.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.484 hours/ns, 4.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.03 | 232.03 | 232.03 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.01 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.079873 | 0.079873 | 0.079873 | 0.0 | 0.03 Other | | 0.01059 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3714 ave 3714 max 3714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124026 ave 124026 max 124026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124026 Ave neighs/atom = 62.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908366504592, Press = -0.511246794624819 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 172.7644 172.7644 88.351361 88.351361 326.68721 326.68721 36891.087 36891.087 604.09203 604.09203 151000 173.80428 173.80428 88.06198 88.06198 331.83155 331.83155 36869.299 36869.299 1912.0521 1912.0521 Loop time of 233.396 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.832 hours/ns, 4.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.28 | 233.28 | 233.28 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022399 | 0.022399 | 0.022399 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.080393 | 0.080393 | 0.080393 | 0.0 | 0.03 Other | | 0.01041 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124002 ave 124002 max 124002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124002 Ave neighs/atom = 62.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911493349134, Press = 0.037078955073315 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 173.80428 173.80428 88.06198 88.06198 331.83155 331.83155 36869.299 36869.299 1912.0521 1912.0521 152000 173.25167 173.25167 86.446845 86.446845 335.94366 335.94366 36894.317 36894.317 172.3578 172.3578 Loop time of 234.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.138 hours/ns, 4.264 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.38 | 234.38 | 234.38 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022392 | 0.022392 | 0.022392 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080495 | 0.080495 | 0.080495 | 0.0 | 0.03 Other | | 0.01025 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124110 ave 124110 max 124110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124110 Ave neighs/atom = 62.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909802075662, Press = -0.749034293101498 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 173.25167 173.25167 86.446845 86.446845 335.94366 335.94366 36894.317 36894.317 172.3578 172.3578 153000 173.72827 173.72827 88.712139 88.712139 329.02121 329.02121 36902.886 36902.886 28.565439 28.565439 Loop time of 233.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.898 hours/ns, 4.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.52 | 233.52 | 233.52 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080685 | 0.080685 | 0.080685 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124062 ave 124062 max 124062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124062 Ave neighs/atom = 62.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92043845158, Press = -0.324053641766289 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 173.72827 173.72827 88.712139 88.712139 329.02121 329.02121 36902.886 36902.886 28.565439 28.565439 154000 174.55813 174.55813 87.622016 87.622016 336.45175 336.45175 36876.7 36876.7 1354.3894 1354.3894 Loop time of 233.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.827 hours/ns, 4.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.26 | 233.26 | 233.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022384 | 0.022384 | 0.022384 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080387 | 0.080387 | 0.080387 | 0.0 | 0.03 Other | | 0.01036 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3783 ave 3783 max 3783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123978 ave 123978 max 123978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123978 Ave neighs/atom = 61.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946959743425, Press = -0.328743212381227 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 174.55813 174.55813 87.622016 87.622016 336.45175 336.45175 36876.7 36876.7 1354.3894 1354.3894 155000 172.02326 172.02326 86.536178 86.536178 330.84383 330.84383 36907.838 36907.838 -584.87686 -584.87686 Loop time of 229.993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.887 hours/ns, 4.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.88 | 229.88 | 229.88 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.080249 | 0.080249 | 0.080249 | 0.0 | 0.03 Other | | 0.01024 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124066 ave 124066 max 124066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124066 Ave neighs/atom = 62.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946943937905, Press = -0.430751393578459 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 172.02326 172.02326 86.536178 86.536178 330.84383 330.84383 36907.838 36907.838 -584.87686 -584.87686 156000 172.85219 172.85219 86.264845 86.264845 335.10199 335.10199 36897.898 36897.898 1.0582832 1.0582832 Loop time of 235.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.438 hours/ns, 4.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.46 | 235.46 | 235.46 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022078 | 0.022078 | 0.022078 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080855 | 0.080855 | 0.080855 | 0.0 | 0.03 Other | | 0.01041 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3689 ave 3689 max 3689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123910 ave 123910 max 123910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123910 Ave neighs/atom = 61.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946946921129, Press = -0.528132398027525 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 172.85219 172.85219 86.264845 86.264845 335.10199 335.10199 36897.898 36897.898 1.0582832 1.0582832 157000 176.22 176.22 87.770418 87.770418 342.30901 342.30901 36934.022 36934.022 -1641.7625 -1641.7625 Loop time of 235.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.309 hours/ns, 4.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235 | 235 | 235 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081056 | 0.081056 | 0.081056 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123982 ave 123982 max 123982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123982 Ave neighs/atom = 61.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935088688744, Press = -0.630561818138637 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 176.22 176.22 87.770418 87.770418 342.30901 342.30901 36934.022 36934.022 -1641.7625 -1641.7625 158000 170.20698 170.20698 84.080419 84.080419 333.31871 333.31871 36863.694 36863.694 1326.8402 1326.8402 Loop time of 236.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.610 hours/ns, 4.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.08 | 236.08 | 236.08 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081127 | 0.081127 | 0.081127 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123884 ave 123884 max 123884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123884 Ave neighs/atom = 61.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927853928799, Press = -0.486546719436224 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 170.20698 170.20698 84.080419 84.080419 333.31871 333.31871 36863.694 36863.694 1326.8402 1326.8402 159000 175.88821 175.88821 89.05933 89.05933 336.03674 336.03674 36895.92 36895.92 611.71086 611.71086 Loop time of 234.035 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.010 hours/ns, 4.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.92 | 233.92 | 233.92 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08056 | 0.08056 | 0.08056 | 0.0 | 0.03 Other | | 0.01038 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124144 ave 124144 max 124144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124144 Ave neighs/atom = 62.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915914584406, Press = -0.810173875397111 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 175.88821 175.88821 89.05933 89.05933 336.03674 336.03674 36895.92 36895.92 611.71086 611.71086 160000 172.39716 172.39716 85.667283 85.667283 335.6536 335.6536 36894.86 36894.86 0.98354095 0.98354095 Loop time of 234.079 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.022 hours/ns, 4.272 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.97 | 233.97 | 233.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.080869 | 0.080869 | 0.080869 | 0.0 | 0.03 Other | | 0.01037 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124006 ave 124006 max 124006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124006 Ave neighs/atom = 62.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930402046088, Press = -0.759489391399863 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 172.39716 172.39716 85.667283 85.667283 335.6536 335.6536 36894.86 36894.86 0.98354095 0.98354095 161000 174.28901 174.28901 86.947055 86.947055 338.0224 338.0224 36942.542 36942.542 -2259.9037 -2259.9037 Loop time of 265.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.325 ns/day, 73.826 hours/ns, 3.763 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.64 | 265.64 | 265.64 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042698 | 0.042698 | 0.042698 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081597 | 0.081597 | 0.081597 | 0.0 | 0.03 Other | | 0.01045 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3806 ave 3806 max 3806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124094 ave 124094 max 124094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124094 Ave neighs/atom = 62.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933937756026, Press = -0.621209894249602 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 174.28901 174.28901 86.947055 86.947055 338.0224 338.0224 36942.542 36942.542 -2259.9037 -2259.9037 162000 172.29339 172.29339 85.601246 85.601246 335.50756 335.50756 36945.559 36945.559 -2704.023 -2704.023 Loop time of 323.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.818 hours/ns, 3.093 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.23 | 323.23 | 323.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.01 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.082506 | 0.082506 | 0.082506 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3700 ave 3700 max 3700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123874 ave 123874 max 123874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123874 Ave neighs/atom = 61.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930366204426, Press = -0.331802267652708 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 172.29339 172.29339 85.601246 85.601246 335.50756 335.50756 36945.559 36945.559 -2704.023 -2704.023 163000 169.95392 169.95392 83.869245 83.869245 333.15657 333.15657 36864.634 36864.634 1272.6311 1272.6311 Loop time of 319.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.271 ns/day, 88.676 hours/ns, 3.133 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.1 | 319.1 | 319.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022851 | 0.022851 | 0.022851 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10398 | 0.10398 | 0.10398 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123884 ave 123884 max 123884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123884 Ave neighs/atom = 61.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937291848689, Press = -0.310288283878876 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 169.95392 169.95392 83.869245 83.869245 333.15657 333.15657 36864.634 36864.634 1272.6311 1272.6311 164000 173.15835 173.15835 86.174986 86.174986 336.63461 336.63461 36940.439 36940.439 -2331.9359 -2331.9359 Loop time of 321.053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.181 hours/ns, 3.115 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.85 | 320.85 | 320.85 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17266 | 0.17266 | 0.17266 | 0.0 | 0.05 Other | | 0.01057 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3772 ave 3772 max 3772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124104 ave 124104 max 124104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124104 Ave neighs/atom = 62.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929784449083, Press = -0.725545842424187 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 173.15835 173.15835 86.174986 86.174986 336.63461 336.63461 36940.439 36940.439 -2331.9359 -2331.9359 165000 178.56795 178.56795 90.972679 90.972679 339.00276 339.00276 36943.526 36943.526 -1581.2981 -1581.2981 Loop time of 321.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.191 hours/ns, 3.114 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.93 | 320.93 | 320.93 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042884 | 0.042884 | 0.042884 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10374 | 0.10374 | 0.10374 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123970 ave 123970 max 123970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123970 Ave neighs/atom = 61.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945519276832, Press = -0.276553250896883 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 178.56795 178.56795 90.972679 90.972679 339.00276 339.00276 36943.526 36943.526 -1581.2981 -1581.2981 166000 172.08042 172.08042 86.322105 86.322105 331.89356 331.89356 36880.101 36880.101 876.23849 876.23849 Loop time of 326.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.686 hours/ns, 3.063 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.34 | 326.34 | 326.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023089 | 0.023089 | 0.023089 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.093525 | 0.093525 | 0.093525 | 0.0 | 0.03 Other | | 0.0108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123890 ave 123890 max 123890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123890 Ave neighs/atom = 61.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.960439063974, Press = -0.378329024708262 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 172.08042 172.08042 86.322105 86.322105 331.89356 331.89356 36880.101 36880.101 876.23849 876.23849 167000 175.44743 175.44743 86.761397 86.761397 343.2241 343.2241 36821.418 36821.418 4229.4485 4229.4485 Loop time of 332.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.264 hours/ns, 3.011 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.97 | 331.97 | 331.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043328 | 0.043328 | 0.043328 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12372 | 0.12372 | 0.12372 | 0.0 | 0.04 Other | | 0.01087 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124088 ave 124088 max 124088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124088 Ave neighs/atom = 62.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973888110788, Press = -0.562808622233338 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 175.44743 175.44743 86.761397 86.761397 343.2241 343.2241 36821.418 36821.418 4229.4485 4229.4485 168000 172.40895 172.40895 89.33545 89.33545 321.50304 321.50304 36919.708 36919.708 -684.55185 -684.55185 Loop time of 322.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.567 hours/ns, 3.101 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.31 | 322.31 | 322.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023227 | 0.023227 | 0.023227 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10329 | 0.10329 | 0.10329 | 0.0 | 0.03 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124214 ave 124214 max 124214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124214 Ave neighs/atom = 62.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966451563233, Press = -0.567798310488626 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 172.40895 172.40895 89.33545 89.33545 321.50304 321.50304 36919.708 36919.708 -684.55185 -684.55185 169000 171.5396 171.5396 85.488916 85.488916 333.02506 333.02506 36863.355 36863.355 1662.6863 1662.6863 Loop time of 326.834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 90.787 hours/ns, 3.060 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.65 | 326.65 | 326.65 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07456 | 0.07456 | 0.07456 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.03 Other | | 0.01082 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123912 ave 123912 max 123912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123912 Ave neighs/atom = 61.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972922756067, Press = -0.454820573692772 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 171.5396 171.5396 85.488916 85.488916 333.02506 333.02506 36863.355 36863.355 1662.6863 1662.6863 170000 175.37812 175.37812 90.384458 90.384458 328.93427 328.93427 36882.805 36882.805 1633.9106 1633.9106 Loop time of 324.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 90.028 hours/ns, 3.085 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.92 | 323.92 | 323.92 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023018 | 0.023018 | 0.023018 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.12318 | 0.12318 | 0.12318 | 0.0 | 0.04 Other | | 0.03078 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3786 ave 3786 max 3786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124120 ave 124120 max 124120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124120 Ave neighs/atom = 62.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.964530184757, Press = -0.705397407718092 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 175.37812 175.37812 90.384458 90.384458 328.93427 328.93427 36882.805 36882.805 1633.9106 1633.9106 171000 170.86353 170.86353 84.973539 84.973539 332.40313 332.40313 36890.335 36890.335 199.7444 199.7444 Loop time of 325.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.545 hours/ns, 3.068 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.81 | 325.81 | 325.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12247 | 0.12247 | 0.12247 | 0.0 | 0.04 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123988 ave 123988 max 123988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123988 Ave neighs/atom = 61.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.950803386036, Press = -0.440361380896901 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 170.86353 170.86353 84.973539 84.973539 332.40313 332.40313 36890.335 36890.335 199.7444 199.7444 172000 172.56438 172.56438 88.653228 88.653228 324.74483 324.74483 36937.69 36937.69 -1815.949 -1815.949 Loop time of 323.692 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.914 hours/ns, 3.089 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.55 | 323.55 | 323.55 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043049 | 0.043049 | 0.043049 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083373 | 0.083373 | 0.083373 | 0.0 | 0.03 Other | | 0.01078 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124024 ave 124024 max 124024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124024 Ave neighs/atom = 62.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957473668104, Press = -0.540943210129045 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 172.56438 172.56438 88.653228 88.653228 324.74483 324.74483 36937.69 36937.69 -1815.949 -1815.949 173000 170.13556 170.13556 85.033906 85.033906 329.35218 329.35218 36882.696 36882.696 467.60206 467.60206 Loop time of 326.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.699 hours/ns, 3.063 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.33 | 326.33 | 326.33 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023008 | 0.023008 | 0.023008 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.05 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123934 ave 123934 max 123934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123934 Ave neighs/atom = 61.967 Neighbor list builds = 0 Dangerous builds = 0 36899.3642453688 LAMMPS calculation completed