LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.09007 4.09007 4.09007 Created orthogonal box = (0 0 0) to (40.9007 40.9007 40.9007) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000470877 secs Initial system volume: 68421.4024155245 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11238.117 -11238.117 -11399.988 -11399.988 313.15 313.15 68421.402 68421.402 2526.9335 2526.9335 1000 -11070.833 -11070.833 -11235.095 -11235.095 317.77559 317.77559 69799.978 69799.978 -436.56856 -436.56856 Loop time of 25.0717 on 1 procs for 1000 steps with 4000 atoms Performance: 3.446 ns/day, 6.964 hours/ns, 39.886 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.513 | 24.513 | 24.513 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098369 | 0.098369 | 0.098369 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38049 | 0.38049 | 0.38049 | 0.0 | 1.52 Other | | 0.07999 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11070.833 -11070.833 -11235.095 -11235.095 317.77559 317.77559 69799.978 69799.978 -436.56856 -436.56856 2000 -11085.579 -11085.579 -11244.973 -11244.973 308.35734 308.35734 69691.874 69691.874 61.984694 61.984694 Loop time of 28.2532 on 1 procs for 1000 steps with 4000 atoms Performance: 3.058 ns/day, 7.848 hours/ns, 35.394 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.467 | 27.467 | 27.467 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12846 | 0.12846 | 0.12846 | 0.0 | 0.45 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.61718 | 0.61718 | 0.61718 | 0.0 | 2.18 Other | | 0.04014 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534220 ave 534220 max 534220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534220 Ave neighs/atom = 133.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11145.811 -11145.811 -11274.534 -11274.534 249.02282 249.02282 69483.557 69483.557 -767.62425 -767.62425 3000 -11139.477 -11139.477 -11272.117 -11272.117 256.60073 256.60073 69406.152 69406.152 891.82595 891.82595 Loop time of 29.7871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.901 ns/day, 8.274 hours/ns, 33.572 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.149 | 29.149 | 29.149 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15866 | 0.15866 | 0.15866 | 0.0 | 0.53 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.3581 | 0.3581 | 0.3581 | 0.0 | 1.20 Other | | 0.1211 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535894 ave 535894 max 535894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535894 Ave neighs/atom = 133.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11139.477 -11139.477 -11272.117 -11272.117 256.60073 256.60073 69406.152 69406.152 891.82595 891.82595 4000 -11142.596 -11142.596 -11273.292 -11273.292 252.84156 252.84156 69455.431 69455.431 -151.42016 -151.42016 Loop time of 28.3205 on 1 procs for 1000 steps with 4000 atoms Performance: 3.051 ns/day, 7.867 hours/ns, 35.310 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.802 | 27.802 | 27.802 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079066 | 0.079066 | 0.079066 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39861 | 0.39861 | 0.39861 | 0.0 | 1.41 Other | | 0.04057 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535902 ave 535902 max 535902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535902 Ave neighs/atom = 133.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11142.596 -11142.596 -11273.292 -11273.292 252.84156 252.84156 69455.431 69455.431 -151.42016 -151.42016 5000 -11144.757 -11144.757 -11274.911 -11274.911 251.79202 251.79202 69473.368 69473.368 -556.71265 -556.71265 Loop time of 28.8578 on 1 procs for 1000 steps with 4000 atoms Performance: 2.994 ns/day, 8.016 hours/ns, 34.653 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.382 | 28.382 | 28.382 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15838 | 0.15838 | 0.15838 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29709 | 0.29709 | 0.29709 | 0.0 | 1.03 Other | | 0.02035 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535902 ave 535902 max 535902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535902 Ave neighs/atom = 133.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 249.142001031082, Press = 84.4225471651353 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11144.757 -11144.757 -11274.911 -11274.911 251.79202 251.79202 69473.368 69473.368 -556.71265 -556.71265 6000 -11141.068 -11141.068 -11272.105 -11272.105 253.5005 253.5005 69407.842 69407.842 832.91621 832.91621 Loop time of 29.7841 on 1 procs for 1000 steps with 4000 atoms Performance: 2.901 ns/day, 8.273 hours/ns, 33.575 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.122 | 29.122 | 29.122 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11866 | 0.11866 | 0.11866 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50249 | 0.50249 | 0.50249 | 0.0 | 1.69 Other | | 0.04057 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535914 ave 535914 max 535914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535914 Ave neighs/atom = 133.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043878123096, Press = -1.4240880808587 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11141.068 -11141.068 -11272.105 -11272.105 253.5005 253.5005 69407.842 69407.842 832.91621 832.91621 7000 -11142.421 -11142.421 -11274.929 -11274.929 256.34529 256.34529 69374.726 69374.726 1006.1377 1006.1377 Loop time of 29.1361 on 1 procs for 1000 steps with 4000 atoms Performance: 2.965 ns/day, 8.093 hours/ns, 34.322 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.576 | 28.576 | 28.576 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058169 | 0.058169 | 0.058169 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48142 | 0.48142 | 0.48142 | 0.0 | 1.65 Other | | 0.0203 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535992 ave 535992 max 535992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535992 Ave neighs/atom = 133.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.977696308505, Press = 13.8080971261081 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11142.421 -11142.421 -11274.929 -11274.929 256.34529 256.34529 69374.726 69374.726 1006.1377 1006.1377 8000 -11140.985 -11140.985 -11271.176 -11271.176 251.86237 251.86237 69521.714 69521.714 -904.84001 -904.84001 Loop time of 29.3567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.943 ns/day, 8.155 hours/ns, 34.064 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.786 | 28.786 | 28.786 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11846 | 0.11846 | 0.11846 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37233 | 0.37233 | 0.37233 | 0.0 | 1.27 Other | | 0.08032 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535978 ave 535978 max 535978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535978 Ave neighs/atom = 133.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.203550368236, Press = 1.9097236364053 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11140.985 -11140.985 -11271.176 -11271.176 251.86237 251.86237 69521.714 69521.714 -904.84001 -904.84001 9000 -11141.463 -11141.463 -11272.434 -11272.434 253.37279 253.37279 69393.345 69393.345 975.32872 975.32872 Loop time of 27.3159 on 1 procs for 1000 steps with 4000 atoms Performance: 3.163 ns/day, 7.588 hours/ns, 36.609 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.755 | 26.755 | 26.755 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42246 | 0.42246 | 0.42246 | 0.0 | 1.55 Other | | 0.02018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535744 ave 535744 max 535744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535744 Ave neighs/atom = 133.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.212657707416, Press = 1.64035990306118 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11141.463 -11141.463 -11272.434 -11272.434 253.37279 253.37279 69393.345 69393.345 975.32872 975.32872 10000 -11142.504 -11142.504 -11273.052 -11273.052 252.55404 252.55404 69456.498 69456.498 -96.5748 -96.5748 Loop time of 26.5944 on 1 procs for 1000 steps with 4000 atoms Performance: 3.249 ns/day, 7.387 hours/ns, 37.602 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.036 | 26.036 | 26.036 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077968 | 0.077968 | 0.077968 | 0.0 | 0.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.44046 | 0.44046 | 0.44046 | 0.0 | 1.66 Other | | 0.04017 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535996 ave 535996 max 535996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535996 Ave neighs/atom = 133.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.047597500607, Press = 3.75293549250231 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11142.504 -11142.504 -11273.052 -11273.052 252.55404 252.55404 69456.498 69456.498 -96.5748 -96.5748 11000 -11139.192 -11139.192 -11270.175 -11270.175 253.39482 253.39482 69515.855 69515.855 -664.83255 -664.83255 Loop time of 27.4658 on 1 procs for 1000 steps with 4000 atoms Performance: 3.146 ns/day, 7.629 hours/ns, 36.409 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.846 | 26.846 | 26.846 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13812 | 0.13812 | 0.13812 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44192 | 0.44192 | 0.44192 | 0.0 | 1.61 Other | | 0.04018 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535890 ave 535890 max 535890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535890 Ave neighs/atom = 133.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.084116543056, Press = -0.366697532930554 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11139.192 -11139.192 -11270.175 -11270.175 253.39482 253.39482 69515.855 69515.855 -664.83255 -664.83255 12000 -11142.064 -11142.064 -11272.533 -11272.533 252.40282 252.40282 69433.994 69433.994 317.44046 317.44046 Loop time of 27.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 3.144 ns/day, 7.633 hours/ns, 36.390 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.87 | 26.87 | 26.87 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068394 | 0.068394 | 0.068394 | 0.0 | 0.25 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.50182 | 0.50182 | 0.50182 | 0.0 | 1.83 Other | | 0.04041 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535770 ave 535770 max 535770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535770 Ave neighs/atom = 133.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.206216714296, Press = -3.31788038876469 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11142.064 -11142.064 -11272.533 -11272.533 252.40282 252.40282 69433.994 69433.994 317.44046 317.44046 13000 -11140.954 -11140.954 -11272.217 -11272.217 253.93743 253.93743 69366.462 69366.462 1507.0351 1507.0351 Loop time of 29.3363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.945 ns/day, 8.149 hours/ns, 34.087 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.662 | 28.662 | 28.662 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11941 | 0.11941 | 0.11941 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4943 | 0.4943 | 0.4943 | 0.0 | 1.68 Other | | 0.06081 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535812 ave 535812 max 535812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535812 Ave neighs/atom = 133.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169842750242, Press = 2.73147737694585 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11140.954 -11140.954 -11272.217 -11272.217 253.93743 253.93743 69366.462 69366.462 1507.0351 1507.0351 14000 -11142.114 -11142.114 -11272.878 -11272.878 252.97151 252.97151 69530.444 69530.444 -1221.1061 -1221.1061 Loop time of 31.739 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.507 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.16 | 31.16 | 31.16 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42126 | 0.42126 | 0.42126 | 0.0 | 1.33 Other | | 0.03998 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535928 ave 535928 max 535928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535928 Ave neighs/atom = 133.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.321180954392, Press = 2.79232416721337 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11142.114 -11142.114 -11272.878 -11272.878 252.97151 252.97151 69530.444 69530.444 -1221.1061 -1221.1061 15000 -11140.781 -11140.781 -11273.066 -11273.066 255.91331 255.91331 69429.787 69429.787 377.36913 377.36913 Loop time of 31.8203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.715 ns/day, 8.839 hours/ns, 31.426 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.159 | 31.159 | 31.159 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098824 | 0.098824 | 0.098824 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52245 | 0.52245 | 0.52245 | 0.0 | 1.64 Other | | 0.04024 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535852 ave 535852 max 535852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535852 Ave neighs/atom = 133.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161897703294, Press = -1.7555701783721 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11140.781 -11140.781 -11273.066 -11273.066 255.91331 255.91331 69429.787 69429.787 377.36913 377.36913 16000 -11146.07 -11146.07 -11274.439 -11274.439 248.33831 248.33831 69409.482 69409.482 411.94409 411.94409 Loop time of 31.5738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.736 ns/day, 8.770 hours/ns, 31.672 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.943 | 30.943 | 30.943 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098859 | 0.098859 | 0.098859 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49188 | 0.49188 | 0.49188 | 0.0 | 1.56 Other | | 0.04025 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535886 ave 535886 max 535886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535886 Ave neighs/atom = 133.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.064958992417, Press = 2.18391021458989 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11146.07 -11146.07 -11274.439 -11274.439 248.33831 248.33831 69409.482 69409.482 411.94409 411.94409 17000 -11140.685 -11140.685 -11273.153 -11273.153 256.26867 256.26867 69463.599 69463.599 -234.88771 -234.88771 Loop time of 30.2829 on 1 procs for 1000 steps with 4000 atoms Performance: 2.853 ns/day, 8.412 hours/ns, 33.022 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.731 | 29.731 | 29.731 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088328 | 0.088328 | 0.088328 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40372 | 0.40372 | 0.40372 | 0.0 | 1.33 Other | | 0.06028 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535846 ave 535846 max 535846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535846 Ave neighs/atom = 133.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930409277816, Press = 1.62289588970911 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11140.685 -11140.685 -11273.153 -11273.153 256.26867 256.26867 69463.599 69463.599 -234.88771 -234.88771 18000 -11143.301 -11143.301 -11273.728 -11273.728 252.32081 252.32081 69519.918 69519.918 -1182.7241 -1182.7241 Loop time of 29.6991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.909 ns/day, 8.250 hours/ns, 33.671 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.966 | 28.966 | 28.966 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18916 | 0.18916 | 0.18916 | 0.0 | 0.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48326 | 0.48326 | 0.48326 | 0.0 | 1.63 Other | | 0.06073 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535794 ave 535794 max 535794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535794 Ave neighs/atom = 133.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.91473839309, Press = 0.942677581961815 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11143.301 -11143.301 -11273.728 -11273.728 252.32081 252.32081 69519.918 69519.918 -1182.7241 -1182.7241 19000 -11140.224 -11140.224 -11272.267 -11272.267 255.44493 255.44493 69470.518 69470.518 -223.663 -223.663 Loop time of 31.1587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.773 ns/day, 8.655 hours/ns, 32.094 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.476 | 30.476 | 30.476 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078421 | 0.078421 | 0.078421 | 0.0 | 0.25 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.50329 | 0.50329 | 0.50329 | 0.0 | 1.62 Other | | 0.1005 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535856 ave 535856 max 535856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535856 Ave neighs/atom = 133.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88549581568, Press = -0.376278334811323 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11140.224 -11140.224 -11272.267 -11272.267 255.44493 255.44493 69470.518 69470.518 -223.663 -223.663 20000 -11145.248 -11145.248 -11276.314 -11276.314 253.55647 253.55647 69435.034 69435.034 -112.66064 -112.66064 Loop time of 28.3596 on 1 procs for 1000 steps with 4000 atoms Performance: 3.047 ns/day, 7.878 hours/ns, 35.261 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.783 | 27.783 | 27.783 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1586 | 0.1586 | 0.1586 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37772 | 0.37772 | 0.37772 | 0.0 | 1.33 Other | | 0.04033 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535944 ave 535944 max 535944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535944 Ave neighs/atom = 133.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851317522271, Press = -0.403614477035819 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11145.248 -11145.248 -11276.314 -11276.314 253.55647 253.55647 69435.034 69435.034 -112.66064 -112.66064 21000 -11141.153 -11141.153 -11273.287 -11273.287 255.62305 255.62305 69420.444 69420.444 398.70061 398.70061 Loop time of 30.442 on 1 procs for 1000 steps with 4000 atoms Performance: 2.838 ns/day, 8.456 hours/ns, 32.849 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.771 | 29.771 | 29.771 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17695 | 0.17695 | 0.17695 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41388 | 0.41388 | 0.41388 | 0.0 | 1.36 Other | | 0.08011 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536080 ave 536080 max 536080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536080 Ave neighs/atom = 134.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924358144828, Press = 1.12256479534214 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11141.153 -11141.153 -11273.287 -11273.287 255.62305 255.62305 69420.444 69420.444 398.70061 398.70061 22000 -11142.838 -11142.838 -11273.77 -11273.77 253.29585 253.29585 69473.189 69473.189 -476.14532 -476.14532 Loop time of 29.2654 on 1 procs for 1000 steps with 4000 atoms Performance: 2.952 ns/day, 8.129 hours/ns, 34.170 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.723 | 28.723 | 28.723 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038884 | 0.038884 | 0.038884 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48319 | 0.48319 | 0.48319 | 0.0 | 1.65 Other | | 0.02039 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535794 ave 535794 max 535794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535794 Ave neighs/atom = 133.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.872455812945, Press = 0.0732543260672721 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11142.838 -11142.838 -11273.77 -11273.77 253.29585 253.29585 69473.189 69473.189 -476.14532 -476.14532 23000 -11140.069 -11140.069 -11273.093 -11273.093 257.34311 257.34311 69365.086 69365.086 1322.5181 1322.5181 Loop time of 30.3245 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.423 hours/ns, 32.977 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.83 | 29.83 | 29.83 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10944 | 0.10944 | 0.10944 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34406 | 0.34406 | 0.34406 | 0.0 | 1.13 Other | | 0.041 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535816 ave 535816 max 535816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535816 Ave neighs/atom = 133.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854200069442, Press = 0.585872251976343 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11140.069 -11140.069 -11273.093 -11273.093 257.34311 257.34311 69365.086 69365.086 1322.5181 1322.5181 24000 -11145.602 -11145.602 -11274.043 -11274.043 248.47856 248.47856 69515.691 69515.691 -1252.1933 -1252.1933 Loop time of 29.0183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.977 ns/day, 8.061 hours/ns, 34.461 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.339 | 28.339 | 28.339 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11548 | 0.11548 | 0.11548 | 0.0 | 0.40 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.46329 | 0.46329 | 0.46329 | 0.0 | 1.60 Other | | 0.1005 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536078 ave 536078 max 536078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536078 Ave neighs/atom = 134.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.811990978183, Press = 0.840463738761772 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11145.602 -11145.602 -11274.043 -11274.043 248.47856 248.47856 69515.691 69515.691 -1252.1933 -1252.1933 25000 -11139.747 -11139.747 -11270.373 -11270.373 252.70461 252.70461 69457.454 69457.454 257.65742 257.65742 Loop time of 30.7286 on 1 procs for 1000 steps with 4000 atoms Performance: 2.812 ns/day, 8.536 hours/ns, 32.543 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.111 | 30.111 | 30.111 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13911 | 0.13911 | 0.13911 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43785 | 0.43785 | 0.43785 | 0.0 | 1.42 Other | | 0.04044 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535862 ave 535862 max 535862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535862 Ave neighs/atom = 133.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882352137642, Press = 0.0754522478087632 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11139.747 -11139.747 -11270.373 -11270.373 252.70461 252.70461 69457.454 69457.454 257.65742 257.65742 26000 -11144.89 -11144.89 -11273.792 -11273.792 249.36918 249.36918 69509.46 69509.46 -1032.472 -1032.472 Loop time of 29.6527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.237 hours/ns, 33.724 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.971 | 28.971 | 28.971 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078736 | 0.078736 | 0.078736 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56291 | 0.56291 | 0.56291 | 0.0 | 1.90 Other | | 0.04049 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535858 ave 535858 max 535858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535858 Ave neighs/atom = 133.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.86392354439, Press = 0.614409238783772 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11144.89 -11144.89 -11273.792 -11273.792 249.36918 249.36918 69509.46 69509.46 -1032.472 -1032.472 27000 -11139.69 -11139.69 -11271.806 -11271.806 255.58865 255.58865 69496.692 69496.692 -557.47875 -557.47875 Loop time of 30.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.796 ns/day, 8.584 hours/ns, 32.360 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.28 | 30.28 | 30.28 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13861 | 0.13861 | 0.13861 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40324 | 0.40324 | 0.40324 | 0.0 | 1.30 Other | | 0.08044 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535840 ave 535840 max 535840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535840 Ave neighs/atom = 133.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905501927831, Press = 0.782861314389763 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11139.69 -11139.69 -11271.806 -11271.806 255.58865 255.58865 69496.692 69496.692 -557.47875 -557.47875 28000 -11143.843 -11143.843 -11272.087 -11272.087 248.09736 248.09736 69403.863 69403.863 867.64574 867.64574 Loop time of 28.0978 on 1 procs for 1000 steps with 4000 atoms Performance: 3.075 ns/day, 7.805 hours/ns, 35.590 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.51 | 27.51 | 27.51 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13801 | 0.13801 | 0.13801 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42924 | 0.42924 | 0.42924 | 0.0 | 1.53 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535930 ave 535930 max 535930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535930 Ave neighs/atom = 133.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941443366826, Press = -0.956916372097047 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11143.843 -11143.843 -11272.087 -11272.087 248.09736 248.09736 69403.863 69403.863 867.64574 867.64574 29000 -11142.738 -11142.738 -11272.332 -11272.332 250.70965 250.70965 69413.364 69413.364 656.20744 656.20744 Loop time of 27.7444 on 1 procs for 1000 steps with 4000 atoms Performance: 3.114 ns/day, 7.707 hours/ns, 36.043 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.175 | 27.175 | 27.175 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 48e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37632 | 0.37632 | 0.37632 | 0.0 | 1.26 Other | | 0.03979 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534244 ave 534244 max 534244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534244 Ave neighs/atom = 133.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.665109053739, Press = -0.846116442321455 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11059.898 -11059.898 -11232.327 -11232.327 333.57421 333.57421 69803.011 69803.011 69.989549 69.989549 30000 -11055.726 -11055.726 -11230.378 -11230.378 337.87795 337.87795 69784.779 69784.779 719.3924 719.3924 Loop time of 28.1992 on 1 procs for 1000 steps with 4000 atoms Performance: 3.064 ns/day, 7.833 hours/ns, 35.462 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.677 | 27.677 | 27.677 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079186 | 0.079186 | 0.079186 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42261 | 0.42261 | 0.42261 | 0.0 | 1.50 Other | | 0.02005 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534160 ave 534160 max 534160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534160 Ave neighs/atom = 133.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70447985144, Press = -0.57122967771696 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11055.726 -11055.726 -11230.378 -11230.378 337.87795 337.87795 69784.779 69784.779 719.3924 719.3924 31000 -11060.688 -11060.688 -11234.393 -11234.393 336.0452 336.0452 69847.31 69847.31 -871.69092 -871.69092 Loop time of 27.8602 on 1 procs for 1000 steps with 4000 atoms Performance: 3.101 ns/day, 7.739 hours/ns, 35.894 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.274 | 27.274 | 27.274 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.4463 | 0.4463 | 0.4463 | 0.0 | 1.60 Other | | 0.02011 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534160 ave 534160 max 534160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534160 Ave neighs/atom = 133.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753429318029, Press = -1.26027957407395 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11060.688 -11060.688 -11234.393 -11234.393 336.0452 336.0452 69847.31 69847.31 -871.69092 -871.69092 32000 -11059.964 -11059.964 -11236.198 -11236.198 340.93656 340.93656 69775.956 69775.956 31.920118 31.920118 Loop time of 27.3317 on 1 procs for 1000 steps with 4000 atoms Performance: 3.161 ns/day, 7.592 hours/ns, 36.588 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.76 | 26.76 | 26.76 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099154 | 0.099154 | 0.099154 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43274 | 0.43274 | 0.43274 | 0.0 | 1.58 Other | | 0.04022 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534162 ave 534162 max 534162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534162 Ave neighs/atom = 133.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83861816326, Press = -1.66348033372404 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11059.964 -11059.964 -11236.198 -11236.198 340.93656 340.93656 69775.956 69775.956 31.920118 31.920118 33000 -11058.798 -11058.798 -11231.486 -11231.486 334.07502 334.07502 69836.339 69836.339 -277.63106 -277.63106 Loop time of 26.7643 on 1 procs for 1000 steps with 4000 atoms Performance: 3.228 ns/day, 7.435 hours/ns, 37.363 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.312 | 26.312 | 26.312 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058976 | 0.058976 | 0.058976 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33352 | 0.33352 | 0.33352 | 0.0 | 1.25 Other | | 0.06026 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534332 ave 534332 max 534332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534332 Ave neighs/atom = 133.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819184916414, Press = 0.375885195618456 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11058.798 -11058.798 -11231.486 -11231.486 334.07502 334.07502 69836.339 69836.339 -277.63106 -277.63106 34000 -11057.374 -11057.374 -11230.75 -11230.75 335.40616 335.40616 69731.844 69731.844 1388.2045 1388.2045 Loop time of 27.2646 on 1 procs for 1000 steps with 4000 atoms Performance: 3.169 ns/day, 7.573 hours/ns, 36.678 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.562 | 26.562 | 26.562 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17955 | 0.17955 | 0.17955 | 0.0 | 0.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.463 | 0.463 | 0.463 | 0.0 | 1.70 Other | | 0.06047 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534392 ave 534392 max 534392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534392 Ave neighs/atom = 133.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817606107019, Press = -2.31933509893723 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11057.374 -11057.374 -11230.75 -11230.75 335.40616 335.40616 69731.844 69731.844 1388.2045 1388.2045 35000 -11056.435 -11056.435 -11232.548 -11232.548 340.70385 340.70385 69800.26 69800.26 118.3702 118.3702 Loop time of 27.1327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.184 ns/day, 7.537 hours/ns, 36.856 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.691 | 26.691 | 26.691 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060369 | 0.060369 | 0.060369 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32173 | 0.32173 | 0.32173 | 0.0 | 1.19 Other | | 0.06005 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534370 ave 534370 max 534370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534370 Ave neighs/atom = 133.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816497180123, Press = 1.05203342477526 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11056.435 -11056.435 -11232.548 -11232.548 340.70385 340.70385 69800.26 69800.26 118.3702 118.3702 36000 -11065.561 -11065.561 -11232.962 -11232.962 323.84685 323.84685 69776.024 69776.024 305.05638 305.05638 Loop time of 27.7742 on 1 procs for 1000 steps with 4000 atoms Performance: 3.111 ns/day, 7.715 hours/ns, 36.005 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.111 | 27.111 | 27.111 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099422 | 0.099422 | 0.099422 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51292 | 0.51292 | 0.51292 | 0.0 | 1.85 Other | | 0.05041 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534072 ave 534072 max 534072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534072 Ave neighs/atom = 133.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79461859861, Press = -0.528965670285775 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11065.561 -11065.561 -11232.962 -11232.962 323.84685 323.84685 69776.024 69776.024 305.05638 305.05638 37000 -11057.342 -11057.342 -11230.684 -11230.684 335.34238 335.34238 69803.084 69803.084 315.68381 315.68381 Loop time of 26.1233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.307 ns/day, 7.256 hours/ns, 38.280 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.509 | 25.509 | 25.509 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099057 | 0.099057 | 0.099057 | 0.0 | 0.38 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.45532 | 0.45532 | 0.45532 | 0.0 | 1.74 Other | | 0.06026 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534274 ave 534274 max 534274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534274 Ave neighs/atom = 133.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792390483564, Press = -1.25546940898772 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11057.342 -11057.342 -11230.684 -11230.684 335.34238 335.34238 69803.084 69803.084 315.68381 315.68381 38000 -11063.158 -11063.158 -11233.294 -11233.294 329.14028 329.14028 69927.495 69927.495 -2069.0381 -2069.0381 Loop time of 26.6201 on 1 procs for 1000 steps with 4000 atoms Performance: 3.246 ns/day, 7.394 hours/ns, 37.566 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.139 | 26.139 | 26.139 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058687 | 0.058687 | 0.058687 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38193 | 0.38193 | 0.38193 | 0.0 | 1.43 Other | | 0.04022 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534180 ave 534180 max 534180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534180 Ave neighs/atom = 133.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815667639149, Press = 0.659444452985908 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11063.158 -11063.158 -11233.294 -11233.294 329.14028 329.14028 69927.495 69927.495 -2069.0381 -2069.0381 39000 -11059.658 -11059.658 -11231.09 -11231.09 331.64564 331.64564 69716.126 69716.126 1593.9268 1593.9268 Loop time of 26.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.308 hours/ns, 38.008 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.709 | 25.709 | 25.709 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098608 | 0.098608 | 0.098608 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48297 | 0.48297 | 0.48297 | 0.0 | 1.84 Other | | 0.0201 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533950 ave 533950 max 533950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533950 Ave neighs/atom = 133.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85589053817, Press = -1.25572661697319 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11059.658 -11059.658 -11231.09 -11231.09 331.64564 331.64564 69716.126 69716.126 1593.9268 1593.9268 40000 -11058.285 -11058.285 -11233.505 -11233.505 338.97356 338.97356 69856.751 69856.751 -873.44363 -873.44363 Loop time of 26.93 on 1 procs for 1000 steps with 4000 atoms Performance: 3.208 ns/day, 7.481 hours/ns, 37.133 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 | 26.488 | 26.488 | 26.488 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058845 | 0.058845 | 0.058845 | 0.0 | 0.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.28314 | 0.28314 | 0.28314 | 0.0 | 1.05 Other | | 0.1002 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534418 ave 534418 max 534418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534418 Ave neighs/atom = 133.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876217246155, Press = -0.518664829219744 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11058.285 -11058.285 -11233.505 -11233.505 338.97356 338.97356 69856.751 69856.751 -873.44363 -873.44363 41000 -11060.94 -11060.94 -11232.991 -11232.991 332.8453 332.8453 69807.331 69807.331 -106.2784 -106.2784 Loop time of 26.5104 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.364 hours/ns, 37.721 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.908 | 25.908 | 25.908 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13917 | 0.13917 | 0.13917 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34254 | 0.34254 | 0.34254 | 0.0 | 1.29 Other | | 0.1205 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534010 ave 534010 max 534010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534010 Ave neighs/atom = 133.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846758092344, Press = 0.167042708937352 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11060.94 -11060.94 -11232.991 -11232.991 332.8453 332.8453 69807.331 69807.331 -106.2784 -106.2784 42000 -11059.332 -11059.332 -11230.418 -11230.418 330.97731 330.97731 69737.972 69737.972 1338.5183 1338.5183 Loop time of 27.6157 on 1 procs for 1000 steps with 4000 atoms Performance: 3.129 ns/day, 7.671 hours/ns, 36.211 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.122 | 27.122 | 27.122 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099152 | 0.099152 | 0.099152 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33405 | 0.33405 | 0.33405 | 0.0 | 1.21 Other | | 0.06021 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534200 ave 534200 max 534200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534200 Ave neighs/atom = 133.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848291143792, Press = -0.688959527272594 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11059.332 -11059.332 -11230.418 -11230.418 330.97731 330.97731 69737.972 69737.972 1338.5183 1338.5183 43000 -11068.753 -11068.753 -11236.339 -11236.339 324.20677 324.20677 69848.254 69848.254 -1230.4501 -1230.4501 Loop time of 25.7248 on 1 procs for 1000 steps with 4000 atoms Performance: 3.359 ns/day, 7.146 hours/ns, 38.873 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.122 | 25.122 | 25.122 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1394 | 0.1394 | 0.1394 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42287 | 0.42287 | 0.42287 | 0.0 | 1.64 Other | | 0.04031 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534152 ave 534152 max 534152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534152 Ave neighs/atom = 133.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81928246377, Press = 0.0959624240566311 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11068.753 -11068.753 -11236.339 -11236.339 324.20677 324.20677 69848.254 69848.254 -1230.4501 -1230.4501 44000 -11058.862 -11058.862 -11231.671 -11231.671 334.31011 334.31011 69790.525 69790.525 352.84802 352.84802 Loop time of 25.7178 on 1 procs for 1000 steps with 4000 atoms Performance: 3.360 ns/day, 7.144 hours/ns, 38.884 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.176 | 25.176 | 25.176 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13895 | 0.13895 | 0.13895 | 0.0 | 0.54 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.38309 | 0.38309 | 0.38309 | 0.0 | 1.49 Other | | 0.02001 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534266 ave 534266 max 534266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534266 Ave neighs/atom = 133.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790347446268, Press = -1.1791410826965 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11058.862 -11058.862 -11231.671 -11231.671 334.31011 334.31011 69790.525 69790.525 352.84802 352.84802 45000 -11062.28 -11062.28 -11232.042 -11232.042 328.41578 328.41578 69820.662 69820.662 -238.77434 -238.77434 Loop time of 24.7958 on 1 procs for 1000 steps with 4000 atoms Performance: 3.484 ns/day, 6.888 hours/ns, 40.329 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.145 | 24.145 | 24.145 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41226 | 0.41226 | 0.41226 | 0.0 | 1.66 Other | | 0.1003 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534346 ave 534346 max 534346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534346 Ave neighs/atom = 133.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788554570459, Press = -0.0102491447911227 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11062.28 -11062.28 -11232.042 -11232.042 328.41578 328.41578 69820.662 69820.662 -238.77434 -238.77434 46000 -11062.267 -11062.267 -11234.095 -11234.095 332.41348 332.41348 69706.525 69706.525 1304.0651 1304.0651 Loop time of 28.2169 on 1 procs for 1000 steps with 4000 atoms Performance: 3.062 ns/day, 7.838 hours/ns, 35.440 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.57 | 27.57 | 27.57 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13944 | 0.13944 | 0.13944 | 0.0 | 0.49 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.38644 | 0.38644 | 0.38644 | 0.0 | 1.37 Other | | 0.1207 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534220 ave 534220 max 534220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534220 Ave neighs/atom = 133.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832022047605, Press = -0.65946704338668 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11062.267 -11062.267 -11234.095 -11234.095 332.41348 332.41348 69706.525 69706.525 1304.0651 1304.0651 47000 -11059.53 -11059.53 -11229.722 -11229.722 329.24834 329.24834 69850.773 69850.773 -437.46035 -437.46035 Loop time of 29.1522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.964 ns/day, 8.098 hours/ns, 34.303 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.57 | 28.57 | 28.57 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 0.48 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42311 | 0.42311 | 0.42311 | 0.0 | 1.45 Other | | 0.02038 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534400 ave 534400 max 534400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534400 Ave neighs/atom = 133.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806199426609, Press = -0.540720268572011 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11059.53 -11059.53 -11229.722 -11229.722 329.24834 329.24834 69850.773 69850.773 -437.46035 -437.46035 48000 -11063.774 -11063.774 -11235.452 -11235.452 332.12268 332.12268 69766.264 69766.264 245.99195 245.99195 Loop time of 30.669 on 1 procs for 1000 steps with 4000 atoms Performance: 2.817 ns/day, 8.519 hours/ns, 32.606 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.025 | 30.025 | 30.025 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15949 | 0.15949 | 0.15949 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40395 | 0.40395 | 0.40395 | 0.0 | 1.32 Other | | 0.08037 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533982 ave 533982 max 533982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533982 Ave neighs/atom = 133.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793061630378, Press = -0.913708796973975 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11063.774 -11063.774 -11235.452 -11235.452 332.12268 332.12268 69766.264 69766.264 245.99195 245.99195 49000 -11059.292 -11059.292 -11232.732 -11232.732 335.53034 335.53034 69828.896 69828.896 -418.47403 -418.47403 Loop time of 27.9003 on 1 procs for 1000 steps with 4000 atoms Performance: 3.097 ns/day, 7.750 hours/ns, 35.842 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.26 | 27.26 | 27.26 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42171 | 0.42171 | 0.42171 | 0.0 | 1.51 Other | | 0.1 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534458 ave 534458 max 534458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534458 Ave neighs/atom = 133.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806162928388, Press = -0.383007756707237 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11059.292 -11059.292 -11232.732 -11232.732 335.53034 335.53034 69828.896 69828.896 -418.47403 -418.47403 50000 -11060.104 -11060.104 -11231.598 -11231.598 331.76645 331.76645 69803.357 69803.357 125.88885 125.88885 Loop time of 28.07 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.797 hours/ns, 35.625 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.535 | 27.535 | 27.535 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089673 | 0.089673 | 0.089673 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40555 | 0.40555 | 0.40555 | 0.0 | 1.44 Other | | 0.0402 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534074 ave 534074 max 534074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534074 Ave neighs/atom = 133.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810130742225, Press = -0.190503696554735 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11060.104 -11060.104 -11231.598 -11231.598 331.76645 331.76645 69803.357 69803.357 125.88885 125.88885 51000 -11057.41 -11057.41 -11231.345 -11231.345 336.48997 336.48997 69863.754 69863.754 -657.9866 -657.9866 Loop time of 27.5261 on 1 procs for 1000 steps with 4000 atoms Performance: 3.139 ns/day, 7.646 hours/ns, 36.329 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.916 | 26.916 | 26.916 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11976 | 0.11976 | 0.11976 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41954 | 0.41954 | 0.41954 | 0.0 | 1.52 Other | | 0.07041 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534258 ave 534258 max 534258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534258 Ave neighs/atom = 133.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818644844322, Press = -1.0591602510447 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11057.41 -11057.41 -11231.345 -11231.345 336.48997 336.48997 69863.754 69863.754 -657.9866 -657.9866 52000 -11058.521 -11058.521 -11229.409 -11229.409 330.59359 330.59359 69803.819 69803.819 364.87505 364.87505 Loop time of 26.7697 on 1 procs for 1000 steps with 4000 atoms Performance: 3.228 ns/day, 7.436 hours/ns, 37.356 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.259 | 26.259 | 26.259 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13876 | 0.13876 | 0.13876 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27136 | 0.27136 | 0.27136 | 0.0 | 1.01 Other | | 0.1002 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533988 ave 533988 max 533988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533988 Ave neighs/atom = 133.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808523989396, Press = -0.0368075260085134 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11058.521 -11058.521 -11229.409 -11229.409 330.59359 330.59359 69803.819 69803.819 364.87505 364.87505 53000 -11065.579 -11065.579 -11233.076 -11233.076 324.03387 324.03387 69805.04 69805.04 -200.557 -200.557 Loop time of 27.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 3.144 ns/day, 7.633 hours/ns, 36.390 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.853 | 26.853 | 26.853 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13702 | 0.13702 | 0.13702 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47026 | 0.47026 | 0.47026 | 0.0 | 1.71 Other | | 0.02033 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534030 ave 534030 max 534030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534030 Ave neighs/atom = 133.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.797297377764, Press = -1.17270564339753 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11065.579 -11065.579 -11233.076 -11233.076 324.03387 324.03387 69805.04 69805.04 -200.557 -200.557 54000 -11059.005 -11059.005 -11233.165 -11233.165 336.92399 336.92399 69799.55 69799.55 67.621276 67.621276 Loop time of 27.5963 on 1 procs for 1000 steps with 4000 atoms Performance: 3.131 ns/day, 7.666 hours/ns, 36.237 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.945 | 26.945 | 26.945 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038712 | 0.038712 | 0.038712 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5523 | 0.5523 | 0.5523 | 0.0 | 2.00 Other | | 0.06042 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534162 ave 534162 max 534162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534162 Ave neighs/atom = 133.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779717557886, Press = -0.603877959980625 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11059.005 -11059.005 -11233.165 -11233.165 336.92399 336.92399 69799.55 69799.55 67.621276 67.621276 55000 -11062.103 -11062.103 -11230.805 -11230.805 326.36627 326.36627 69804.339 69804.339 190.1611 190.1611 Loop time of 27.379 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.605 hours/ns, 36.524 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.758 | 26.758 | 26.758 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11909 | 0.11909 | 0.11909 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.44198 | 0.44198 | 0.44198 | 0.0 | 1.61 Other | | 0.06016 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534238 ave 534238 max 534238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534238 Ave neighs/atom = 133.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771968966649, Press = -0.826216714204751 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11062.103 -11062.103 -11230.805 -11230.805 326.36627 326.36627 69804.339 69804.339 190.1611 190.1611 56000 -11065.156 -11065.156 -11233.596 -11233.596 325.85855 325.85855 69711.878 69711.878 1395.0929 1395.0929 Loop time of 26.5059 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.363 hours/ns, 37.727 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.963 | 25.963 | 25.963 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058869 | 0.058869 | 0.058869 | 0.0 | 0.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.38298 | 0.38298 | 0.38298 | 0.0 | 1.44 Other | | 0.1006 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534286 ave 534286 max 534286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534286 Ave neighs/atom = 133.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.767494186832, Press = 0.293304344739531 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11065.156 -11065.156 -11233.596 -11233.596 325.85855 325.85855 69711.878 69711.878 1395.0929 1395.0929 57000 -11062.956 -11062.956 -11231.127 -11231.127 325.33824 325.33824 69849.537 69849.537 -582.2562 -582.2562 Loop time of 27.6327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.127 ns/day, 7.676 hours/ns, 36.189 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.951 | 26.951 | 26.951 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092603 | 0.092603 | 0.092603 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.54865 | 0.54865 | 0.54865 | 0.0 | 1.99 Other | | 0.04039 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534560 ave 534560 max 534560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534560 Ave neighs/atom = 133.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749946468521, Press = -0.829113722302921 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11062.956 -11062.956 -11231.127 -11231.127 325.33824 325.33824 69849.537 69849.537 -582.2562 -582.2562 58000 -11063.1 -11063.1 -11232.46 -11232.46 327.63746 327.63746 69866.127 69866.127 -944.98095 -944.98095 Loop time of 27.5527 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.654 hours/ns, 36.294 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.931 | 26.931 | 26.931 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11892 | 0.11892 | 0.11892 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46286 | 0.46286 | 0.46286 | 0.0 | 1.68 Other | | 0.04017 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534046 ave 534046 max 534046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534046 Ave neighs/atom = 133.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776067569476, Press = 0.138708086885039 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11063.1 -11063.1 -11232.46 -11232.46 327.63746 327.63746 69866.127 69866.127 -944.98095 -944.98095 59000 -11058.112 -11058.112 -11228.074 -11228.074 328.80307 328.80307 69754.748 69754.748 1252.9431 1252.9431 Loop time of 26.363 on 1 procs for 1000 steps with 4000 atoms Performance: 3.277 ns/day, 7.323 hours/ns, 37.932 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.861 | 25.861 | 25.861 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078843 | 0.078843 | 0.078843 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38337 | 0.38337 | 0.38337 | 0.0 | 1.45 Other | | 0.04002 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5876 ave 5876 max 5876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534354 ave 534354 max 534354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534354 Ave neighs/atom = 133.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766798541328, Press = -0.706581724497806 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11058.112 -11058.112 -11228.074 -11228.074 328.80307 328.80307 69754.748 69754.748 1252.9431 1252.9431 60000 -11061.574 -11061.574 -11232.616 -11232.616 330.8916 330.8916 69851.336 69851.336 -768.66479 -768.66479 Loop time of 26.0847 on 1 procs for 1000 steps with 4000 atoms Performance: 3.312 ns/day, 7.246 hours/ns, 38.337 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.642 | 25.642 | 25.642 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28322 | 0.28322 | 0.28322 | 0.0 | 1.09 Other | | 0.03982 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534124 ave 534124 max 534124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534124 Ave neighs/atom = 133.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791654006531, Press = 0.0814820059165941 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11061.574 -11061.574 -11232.616 -11232.616 330.8916 330.8916 69851.336 69851.336 -768.66479 -768.66479 61000 -11057.094 -11057.094 -11228.339 -11228.339 331.28519 331.28519 69819.884 69819.884 281.09101 281.09101 Loop time of 27.7592 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.711 hours/ns, 36.024 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.279 | 27.279 | 27.279 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07561 | 0.07561 | 0.07561 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36402 | 0.36402 | 0.36402 | 0.0 | 1.31 Other | | 0.04013 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533974 ave 533974 max 533974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533974 Ave neighs/atom = 133.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802874999415, Press = -0.660827802236597 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11057.094 -11057.094 -11228.339 -11228.339 331.28519 331.28519 69819.884 69819.884 281.09101 281.09101 62000 -11062.256 -11062.256 -11232.748 -11232.748 329.83021 329.83021 69832.665 69832.665 -565.3132 -565.3132 Loop time of 28.0839 on 1 procs for 1000 steps with 4000 atoms Performance: 3.076 ns/day, 7.801 hours/ns, 35.608 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.415 | 27.415 | 27.415 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46863 | 0.46863 | 0.46863 | 0.0 | 1.67 Other | | 0.08022 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533926 ave 533926 max 533926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533926 Ave neighs/atom = 133.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8161338415, Press = -0.12767090026762 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11062.256 -11062.256 -11232.748 -11232.748 329.83021 329.83021 69832.665 69832.665 -565.3132 -565.3132 63000 -11059.719 -11059.719 -11231.194 -11231.194 331.72997 331.72997 69745.891 69745.891 1154.3451 1154.3451 Loop time of 27.278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.167 ns/day, 7.577 hours/ns, 36.660 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.916 | 26.916 | 26.916 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079294 | 0.079294 | 0.079294 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26252 | 0.26252 | 0.26252 | 0.0 | 0.96 Other | | 0.02024 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534102 ave 534102 max 534102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534102 Ave neighs/atom = 133.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813745698055, Press = -0.730341335831708 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11059.719 -11059.719 -11231.194 -11231.194 331.72997 331.72997 69745.891 69745.891 1154.3451 1154.3451 64000 -11059.797 -11059.797 -11232.941 -11232.941 334.95938 334.95938 69969.419 69969.419 -2674.799 -2674.799 Loop time of 28.2764 on 1 procs for 1000 steps with 4000 atoms Performance: 3.056 ns/day, 7.855 hours/ns, 35.365 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.723 | 27.723 | 27.723 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039479 | 0.039479 | 0.039479 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43368 | 0.43368 | 0.43368 | 0.0 | 1.53 Other | | 0.08041 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534188 ave 534188 max 534188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534188 Ave neighs/atom = 133.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831930077607, Press = -0.753023465987742 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11059.797 -11059.797 -11232.941 -11232.941 334.95938 334.95938 69969.419 69969.419 -2674.799 -2674.799 65000 -11058.606 -11058.606 -11230.909 -11230.909 333.33264 333.33264 69725.051 69725.051 1497.9034 1497.9034 Loop time of 27.8072 on 1 procs for 1000 steps with 4000 atoms Performance: 3.107 ns/day, 7.724 hours/ns, 35.962 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.975 | 26.975 | 26.975 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23941 | 0.23941 | 0.23941 | 0.0 | 0.86 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.53282 | 0.53282 | 0.53282 | 0.0 | 1.92 Other | | 0.06025 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533864 ave 533864 max 533864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533864 Ave neighs/atom = 133.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833715767782, Press = 0.0969505476531606 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11058.606 -11058.606 -11230.909 -11230.909 333.33264 333.33264 69725.051 69725.051 1497.9034 1497.9034 66000 -11060.925 -11060.925 -11233.336 -11233.336 333.5409 333.5409 69854.579 69854.579 -867.34301 -867.34301 Loop time of 26.6046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.248 ns/day, 7.390 hours/ns, 37.587 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.096 | 26.096 | 26.096 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039277 | 0.039277 | 0.039277 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37908 | 0.37908 | 0.37908 | 0.0 | 1.42 Other | | 0.0903 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534544 ave 534544 max 534544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534544 Ave neighs/atom = 133.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856119385714, Press = -0.873052075031909 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11060.925 -11060.925 -11233.336 -11233.336 333.5409 333.5409 69854.579 69854.579 -867.34301 -867.34301 67000 -11054.407 -11054.407 -11227.566 -11227.566 334.98734 334.98734 69818.528 69818.528 425.04414 425.04414 Loop time of 27.6511 on 1 procs for 1000 steps with 4000 atoms Performance: 3.125 ns/day, 7.681 hours/ns, 36.165 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.978 | 26.978 | 26.978 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15904 | 0.15904 | 0.15904 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49331 | 0.49331 | 0.49331 | 0.0 | 1.78 Other | | 0.02031 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534256 ave 534256 max 534256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534256 Ave neighs/atom = 133.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873797608506, Press = 0.225173187078817 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11054.407 -11054.407 -11227.566 -11227.566 334.98734 334.98734 69818.528 69818.528 425.04414 425.04414 68000 -11062.225 -11062.225 -11233.645 -11233.645 331.62325 331.62325 69863.458 69863.458 -1163.0843 -1163.0843 Loop time of 26.4719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.264 ns/day, 7.353 hours/ns, 37.776 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.889 | 25.889 | 25.889 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098961 | 0.098961 | 0.098961 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44414 | 0.44414 | 0.44414 | 0.0 | 1.68 Other | | 0.03994 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534054 ave 534054 max 534054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534054 Ave neighs/atom = 133.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90550743716, Press = -0.613863917249366 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11062.225 -11062.225 -11233.645 -11233.645 331.62325 331.62325 69863.458 69863.458 -1163.0843 -1163.0843 69000 -11059.632 -11059.632 -11231.131 -11231.131 331.77693 331.77693 69843.202 69843.202 -409.52137 -409.52137 Loop time of 26.8895 on 1 procs for 1000 steps with 4000 atoms Performance: 3.213 ns/day, 7.469 hours/ns, 37.189 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.366 | 26.366 | 26.366 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3125 | 0.3125 | 0.3125 | 0.0 | 1.16 Other | | 0.06026 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534110 ave 534110 max 534110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534110 Ave neighs/atom = 133.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929335791291, Press = -0.906989370386662 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11059.632 -11059.632 -11231.131 -11231.131 331.77693 331.77693 69843.202 69843.202 -409.52137 -409.52137 70000 -11056.199 -11056.199 -11228.692 -11228.692 333.69872 333.69872 69763.361 69763.361 1122.7765 1122.7765 Loop time of 26.5287 on 1 procs for 1000 steps with 4000 atoms Performance: 3.257 ns/day, 7.369 hours/ns, 37.695 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.037 | 26.037 | 26.037 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32254 | 0.32254 | 0.32254 | 0.0 | 1.22 Other | | 0.02015 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534054 ave 534054 max 534054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534054 Ave neighs/atom = 133.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922005352187, Press = 0.185964685971848 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11056.199 -11056.199 -11228.692 -11228.692 333.69872 333.69872 69763.361 69763.361 1122.7765 1122.7765 71000 -11062.928 -11062.928 -11235.861 -11235.861 334.55233 334.55233 69801.711 69801.711 -342.91087 -342.91087 Loop time of 26.0681 on 1 procs for 1000 steps with 4000 atoms Performance: 3.314 ns/day, 7.241 hours/ns, 38.361 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.468 | 25.468 | 25.468 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05897 | 0.05897 | 0.05897 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50043 | 0.50043 | 0.50043 | 0.0 | 1.92 Other | | 0.04024 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534158 ave 534158 max 534158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534158 Ave neighs/atom = 133.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.951232259168, Press = -0.549134911749563 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11062.928 -11062.928 -11235.861 -11235.861 334.55233 334.55233 69801.711 69801.711 -342.91087 -342.91087 72000 -11059.287 -11059.287 -11229.318 -11229.318 328.93663 328.93663 69922.494 69922.494 -1431.7553 -1431.7553 Loop time of 26.0578 on 1 procs for 1000 steps with 4000 atoms Performance: 3.316 ns/day, 7.238 hours/ns, 38.376 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.465 | 25.465 | 25.465 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45344 | 0.45344 | 0.45344 | 0.0 | 1.74 Other | | 0.0203 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534204 ave 534204 max 534204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534204 Ave neighs/atom = 133.551 Neighbor list builds = 0 Dangerous builds = 0 69808.0719900373 LAMMPS calculation completed