LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000461102 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 47231.0436657989 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47231.044 47231.044 3660.6641 3660.6641 1000 -13934.503 -13934.503 -14098.194 -14098.194 316.67278 316.67278 47883.248 47883.248 1114.3468 1114.3468 Loop time of 16.5123 on 1 procs for 1000 steps with 4000 atoms Performance: 5.232 ns/day, 4.587 hours/ns, 60.561 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.956 | 15.956 | 15.956 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1584 | 0.1584 | 0.1584 | 0.0 | 0.96 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35851 | 0.35851 | 0.35851 | 0.0 | 2.17 Other | | 0.03963 | | | 0.24 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: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13934.503 -13934.503 -14098.194 -14098.194 316.67278 316.67278 47883.248 47883.248 1114.3468 1114.3468 2000 -13949.552 -13949.552 -14106.29 -14106.29 303.21869 303.21869 47866.816 47866.816 94.074461 94.074461 Loop time of 17.5807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.881 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 | 17.066 | 17.066 | 17.066 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036081 | 0.036081 | 0.036081 | 0.0 | 0.21 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.41884 | 0.41884 | 0.41884 | 0.0 | 2.38 Other | | 0.05978 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5205 ave 5205 max 5205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220180 ave 220180 max 220180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220180 Ave neighs/atom = 55.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13949.552 -13949.552 -14106.29 -14106.29 303.21869 303.21869 47866.816 47866.816 94.074461 94.074461 3000 -13933.715 -13933.715 -14097.881 -14097.881 317.59041 317.59041 47935.893 47935.893 -901.35392 -901.35392 Loop time of 17.763 on 1 procs for 1000 steps with 4000 atoms Performance: 4.864 ns/day, 4.934 hours/ns, 56.297 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.076 | 17.076 | 17.076 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15725 | 0.15725 | 0.15725 | 0.0 | 0.89 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49054 | 0.49054 | 0.49054 | 0.0 | 2.76 Other | | 0.03953 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5255 ave 5255 max 5255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219498 ave 219498 max 219498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219498 Ave neighs/atom = 54.8745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13933.715 -13933.715 -14097.881 -14097.881 317.59041 317.59041 47935.893 47935.893 -901.35392 -901.35392 4000 -13940.069 -13940.069 -14099.443 -14099.443 308.31883 308.31883 47905.821 47905.821 -374.59395 -374.59395 Loop time of 16.628 on 1 procs for 1000 steps with 4000 atoms Performance: 5.196 ns/day, 4.619 hours/ns, 60.140 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 | 16.116 | 16.116 | 16.116 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12546 | 0.12546 | 0.12546 | 0.0 | 0.75 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3277 | 0.3277 | 0.3277 | 0.0 | 1.97 Other | | 0.05924 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5217 ave 5217 max 5217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219446 ave 219446 max 219446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219446 Ave neighs/atom = 54.8615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13940.069 -13940.069 -14099.443 -14099.443 308.31883 308.31883 47905.821 47905.821 -374.59395 -374.59395 5000 -13938.704 -13938.704 -14100.606 -14100.606 313.21033 313.21033 47899.124 47899.124 -196.86325 -196.86325 Loop time of 16.7529 on 1 procs for 1000 steps with 4000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.691 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 | 16.276 | 16.276 | 16.276 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039195 | 0.039195 | 0.039195 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35824 | 0.35824 | 0.35824 | 0.0 | 2.14 Other | | 0.07946 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5196 ave 5196 max 5196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219062 ave 219062 max 219062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219062 Ave neighs/atom = 54.7655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 309.831059282104, Press = -240.917548033748 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13938.704 -13938.704 -14100.606 -14100.606 313.21033 313.21033 47899.124 47899.124 -196.86325 -196.86325 6000 -13935.402 -13935.402 -14098.709 -14098.709 315.92813 315.92813 47877.126 47877.126 698.61401 698.61401 Loop time of 16.497 on 1 procs for 1000 steps with 4000 atoms Performance: 5.237 ns/day, 4.583 hours/ns, 60.617 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.999 | 15.999 | 15.999 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075979 | 0.075979 | 0.075979 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.38264 | 0.38264 | 0.38264 | 0.0 | 2.32 Other | | 0.03951 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5246 ave 5246 max 5246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219338 ave 219338 max 219338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219338 Ave neighs/atom = 54.8345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.347762800942, Press = -43.9800763617312 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13935.402 -13935.402 -14098.709 -14098.709 315.92813 315.92813 47877.126 47877.126 698.61401 698.61401 7000 -13939.416 -13939.416 -14100.092 -14100.092 310.83873 310.83873 47812.802 47812.802 2269.7329 2269.7329 Loop time of 16.7326 on 1 procs for 1000 steps with 4000 atoms Performance: 5.164 ns/day, 4.648 hours/ns, 59.764 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 | 16.315 | 16.315 | 16.315 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075851 | 0.075851 | 0.075851 | 0.0 | 0.45 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.30235 | 0.30235 | 0.30235 | 0.0 | 1.81 Other | | 0.03922 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5165 ave 5165 max 5165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219772 ave 219772 max 219772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219772 Ave neighs/atom = 54.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.23690876647, Press = 7.87499934693938 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13929.951 -13929.951 -14098.276 -14098.276 325.63591 325.63591 47904.905 47904.905 715.16605 715.16605 8000 -13921.751 -13921.751 -14097.449 -14097.449 339.90107 339.90107 47863.357 47863.357 2238.6977 2238.6977 Loop time of 16.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 5.262 ns/day, 4.561 hours/ns, 60.902 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 | 15.889 | 15.889 | 15.889 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09703 | 0.09703 | 0.09703 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39411 | 0.39411 | 0.39411 | 0.0 | 2.40 Other | | 0.03958 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5168 ave 5168 max 5168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219880 ave 219880 max 219880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219880 Ave neighs/atom = 54.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.262856898527, Press = -2.1359487523255 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13921.751 -13921.751 -14097.449 -14097.449 339.90107 339.90107 47863.357 47863.357 2238.6977 2238.6977 9000 -13927.218 -13927.218 -14097.175 -14097.175 328.79184 328.79184 47848.746 47848.746 2517.0746 2517.0746 Loop time of 16.3072 on 1 procs for 1000 steps with 4000 atoms Performance: 5.298 ns/day, 4.530 hours/ns, 61.323 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.664 | 15.664 | 15.664 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036276 | 0.036276 | 0.036276 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56779 | 0.56779 | 0.56779 | 0.0 | 3.48 Other | | 0.03952 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5219 ave 5219 max 5219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219968 ave 219968 max 219968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219968 Ave neighs/atom = 54.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.197081316332, Press = -4.00037409300569 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13927.218 -13927.218 -14097.175 -14097.175 328.79184 328.79184 47848.746 47860.342 911.28278 911.28278 10000 -13935.054 -13935.054 -14099.259 -14099.259 317.66633 317.66633 47913.8 47913.8 -435.47115 -435.47115 Loop time of 16.2036 on 1 procs for 1000 steps with 4000 atoms Performance: 5.332 ns/day, 4.501 hours/ns, 61.715 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.624 | 15.624 | 15.624 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42281 | 0.42281 | 0.42281 | 0.0 | 2.61 Other | | 0.03084 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5152 ave 5152 max 5152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219646 ave 219646 max 219646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219646 Ave neighs/atom = 54.9115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264881642062, Press = 4.83150976965093 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13935.054 -13935.054 -14099.259 -14099.259 317.66633 317.66633 47913.8 47913.8 -435.47115 -435.47115 11000 -13935.418 -13935.418 -14094.61 -14094.61 307.9687 307.9687 47918.604 47918.604 -502.77408 -502.77408 Loop time of 14.6402 on 1 procs for 1000 steps with 4000 atoms Performance: 5.902 ns/day, 4.067 hours/ns, 68.305 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.156 | 14.156 | 14.156 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075787 | 0.075787 | 0.075787 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34953 | 0.34953 | 0.34953 | 0.0 | 2.39 Other | | 0.05934 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5110 ave 5110 max 5110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219584 ave 219584 max 219584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219584 Ave neighs/atom = 54.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.549239171937, Press = -2.12244613990064 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13935.418 -13935.418 -14094.61 -14094.61 307.9687 307.9687 47918.604 47918.604 -502.77408 -502.77408 12000 -13935.411 -13935.411 -14100.7 -14100.7 319.76335 319.76335 47931.073 47931.073 -1069.1002 -1069.1002 Loop time of 15.8091 on 1 procs for 1000 steps with 4000 atoms Performance: 5.465 ns/day, 4.391 hours/ns, 63.255 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 | 15.288 | 15.288 | 15.288 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056823 | 0.056823 | 0.056823 | 0.0 | 0.36 Output | 5.1002e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.62238 | 0.62238 | 0.62238 | 0.0 | 4.08 Other | | 0.03979 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5294 ave 5294 max 5294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219308 ave 219308 max 219308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219308 Ave neighs/atom = 54.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906143709487, Press = -3.40070553802979 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13919.053 -13919.053 -14092.398 -14092.398 335.34808 335.34808 47974.062 47974.062 -723.66668 -723.66668 13000 -13923.022 -13923.022 -14092.069 -14092.069 327.03155 327.03155 47946.86 47946.86 -188.56831 -188.56831 Loop time of 15.964 on 1 procs for 1000 steps with 4000 atoms Performance: 5.412 ns/day, 4.434 hours/ns, 62.641 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.507 | 15.507 | 15.507 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036172 | 0.036172 | 0.036172 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40151 | 0.40151 | 0.40151 | 0.0 | 2.52 Other | | 0.01946 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5185 ave 5185 max 5185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219378 ave 219378 max 219378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219378 Ave neighs/atom = 54.8445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746048314795, Press = -1.59663109650767 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13923.022 -13923.022 -14092.069 -14092.069 327.03155 327.03155 47946.86 47946.86 -188.56831 -188.56831 14000 -13912.358 -13912.358 -14084.498 -14084.498 333.01629 333.01629 47990.3 47990.3 -742.33773 -742.33773 Loop time of 15.3181 on 1 procs for 1000 steps with 4000 atoms Performance: 5.640 ns/day, 4.255 hours/ns, 65.282 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 | 14.919 | 14.919 | 14.919 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076196 | 0.076196 | 0.076196 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28324 | 0.28324 | 0.28324 | 0.0 | 1.85 Other | | 0.03962 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5179 ave 5179 max 5179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219478 ave 219478 max 219478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219478 Ave neighs/atom = 54.8695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717986151727, Press = -4.53428949246614 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPIank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13940.171 -13940.171 -14102.447 -14102.447 313.93429 313.93429 47851.82 47851.82 1040.6839 1040.6839 15000 -13945.97 -13945.97 -14105.456 -14105.456 308.53794 308.53794 47817.716 47817.716 1660.3726 1660.3726 Loop time of 15.7064 on 1 procs for 1000 steps with 4000 atoms Performance: 5.501 ns/day, 4.363 hours/ns, 63.668 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 | 15.061 | 15.061 | 15.061 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096191 | 0.096191 | 0.096191 | 0.0 | 0.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49007 | 0.49007 | 0.49007 | 0.0 | 3.12 Other | | 0.05933 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5256 ave 5256 max 5256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219400 ave 219400 max 219400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219400 Ave neighs/atom = 54.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.207970926912, Press = -1.96425485388269 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13945.97 -13945.97 -14105.456 -14105.456 308.53794 308.53794 47817.716 47817.716 1660.3726 1660.3726 16000 -13937.387 -13937.387 -14101.534 -14101.534 317.55403 317.55403 47887.006 47887.006 16.3733 16.3733 Loop time of 14.6704 on 1 procs for 1000 steps with 4000 atoms Performance: 5.889 ns/day, 4.075 hours/ns, 68.164 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 | 14.233 | 14.233 | 14.233 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056509 | 0.056509 | 0.056509 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33206 | 0.33206 | 0.33206 | 0.0 | 2.26 Other | | 0.04929 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5346 ave 5346 max 5346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219462 ave 219462 max 219462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219462 Ave neighs/atom = 54.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.276808551966, Press = 0.42354500811963 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13937.387 -13937.387 -14101.534 -14101.534 317.55403 317.55403 47887.006 47887.006 16.3733 16.3733 17000 -13934.987 -13934.987 -14097.624 -14097.624 314.63164 314.63164 47895.828 47895.828 31.269159 31.269159 Loop time of 14.7578 on 1 procs for 1000 steps with 4000 atoms Performance: 5.855 ns/day, 4.099 hours/ns, 67.761 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------------- Pair | 13.379 | 13.379 | 13.379 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075888 | 0.075888 | 0.075888 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34233 | 0.34233 | 0.34233 | 0.0 | 2.47 Other | | 0.03947 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5182 ave 5182 max 5182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219358 ave 219358 max 219358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219358 Ave neighs/atom = 54.8395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814730966219, Press = 1.25087421836556 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13919.598 -13919.598 -14094.164 -14094.164 337.7094 337.7094 47967.262 47967.262 -922.63068 -922.63068 18000 -13918.056 -13918.056 -14089.027 -14089.027 330.75417 330.75417 47966.215 47966.215 -285.3179 -285.3179 Loop time of 14.1591 on 1 procs for 1000 steps with 4000 atoms Performance: 6.102 ns/day, 3.933 hours/ns, 70.626 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.662 | 13.662 | 13.662 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075871 | 0.075871 | 0.075871 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35192 | 0.35192 | 0.35192 | 0.0 | 2.49 Other | | 0.06927 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5208 ave 5208 max 5208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219772 ave 219772 max 219772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219772 Ave neighs/atom = 54.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853989691534, Press = 1.95068335073841 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13918.056 -13918.056 -14089.027 -14089.027 330.75417 330.75417 47966.215 47966.215 -285.3179 -285.3179 19000 -13913.641 -13913.641 -14085.863 -14085.863 333.17497 333.17497 47981.911 47981.911 -292.54105 -292.54105 Loop time of 13.7182 on 1 procs for 1000 steps with 4000 atoms Performance: 6.298 ns/day, 3.811 hours/ns, 72.896 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.289 | 13.289 | 13.289 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036007 | 0.036007 | 0.036007 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3535 | 0.3535 | 0.3535 | 0.0 | 2.58 Other | | 0.03948 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5249 ave 5249 max 5249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219352 ave 219352 max 219352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219352 Ave neighs/atom = 54.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977520429761, Press = 2.50900737193253 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13913.641 -13913.641 -14085.863 -14085.863 333.17497 333.17497 47981.911 47981.911 -292.54105 -292.54105 20000 -13919.659 -13919.659 -14091.875 -14091.875 333.1629 333.1629 47956.318 47956.318 -335.0017 -335.0017 Loop time of 12.5883 on 1 procs for 1000 steps with 4000 atoms Performance: 6.864 ns/day, 3.497 hours/ns, 79.439 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.029 | 12.029 | 12.029 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085942 | 0.085942 | 0.085942 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43365 | 0.43365 | 0.43365 | 0.0 | 3.44 Other | | 0.0397 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5171 ave 5171 max 5171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219356 ave 219356 max 219356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219356 Ave neighs/atom = 54.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887491391704, Press = 3.03072818619881 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13919.659 -13919.659 -14091.875 -14091.875 333.1629 333.1629 47956.318 47956.318 -335.0017 -335.0017 21000 -13919.52 -13919.52 -14093.718 -14093.718 336.99817 336.99817 47960.306 47960.306 -501.86834 -501.86834 Loop time of 12.6764 on 1 procs for 1000 steps with 4000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.887 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.127 | 12.127 | 12.127 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13606 | 0.13606 | 0.13606 | 0.0 | 1.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37417 | 0.37417 | 0.37417 | 0.0 | 2.95 Other | | 0.0395 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5166 ave 5166 max 5166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219454 ave 219454 max 219454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219454 Ave neighs/atom = 54.8635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849023836021, Press = 2.77463023564082 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13919.52 -13919.52 -14093.718 -14093.718 336.99817 336.99817 47960.306 47960.306 -501.86834 -501.86834 22000 -13922.148 -13922.148 -14092.984 -14092.984 330.49383 330.49383 47959.989 47959.989 -463.51329 -463.51329 Loop time of 12.1155 on 1 procs for 1000 steps with 4000 atoms Performance: 7.131 ns/day, 3.365 hours/ns, 82.539 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.708 | 11.708 | 11.708 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096062 | 0.096062 | 0.096062 | 0.0 | 0.79 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29232 | 0.29232 | 0.29232 | 0.0 | 2.41 Other | | 0.01953 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219544 ave 219544 max 219544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219544 Ave neighs/atom = 54.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763910767819, Press = 5.2503500040261 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13922.148 -13922.148 -14092.984 -14092.984 330.49383 330.49383 47959.989 47959.989 -463.51329 -463.51329 23000 -13918.207 -13918.207 -14094.775 -14094.775 341.58318 341.58318 47933.347 47933.347 184.39904 184.39904 Loop time of 12.1115 on 1 procs for 1000 steps with 4000 atoms Performance: 7.134 ns/day, 3.364 hours/ns, 82.566 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.613 | 11.613 | 11.613 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1156 | 0.1156 | 0.1156 | 0.0 | 0.95 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3237 | 0.3237 | 0.3237 | 0.0 | 2.67 Other | | 0.05942 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5162 ave 5162 max 5162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219606 ave 219606 max 219606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219606 Ave neighs/atom = 54.9015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809560877893, Press = 2.80941134710993 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13918.207 -13918.207 -14094.775 -14094.775 341.58318 341.58318 47933.347 47933.347 184.39904 184.39904 24000 -13922.403 -13922.403 -14094.576 -14094.576 333.08062 333.08062 47954.06 47954.06 -456.58723 -456.58723 Loop time of 12.1683 on 1 procs for 1000 steps with 4000 atoms Performance: 7.100 ns/day, 3.380 hours/ns, 82.181 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.72 | 11.72 | 11.72 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065803 | 0.065803 | 0.065803 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34283 | 0.34283 | 0.34283 | 0.0 | 2.82 Other | | 0.03964 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219796 ave 219796 max 219796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219796 Ave neighs/atom = 54.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89812658696, Press = 1.67655167906642 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13922.403 -13922.403 -14094.576 -14094.576 333.08062 333.08062 47954.06 47954.06 -456.58723 -456.58723 25000 -13917.617 -13917.617 -14091.869 -14091.869 337.10163 337.10163 47992.196 47992.196 -931.06361 -931.06361 Loop time of 12.113 on 1 procs for 1000 steps with 4000 atoms Performance: 7.133 ns/day, 3.365 hours/ns, 82.556 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.545 | 11.545 | 11.545 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11614 | 0.11614 | 0.11614 | 0.0 | 0.96 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37267 | 0.37267 | 0.37267 | 0.0 | 3.08 Other | | 0.07957 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5182 ave 5182 max 5182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219560 ave 219560 max 219560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219560 Ave neighs/atom = 54.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962530941686, Press = 0.995113599752428 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13917.617 -13917.617 -14091.869 -14091.869 337.10163 337.10163 47992.196 47992.196 -931.06361 -931.06361 26000 -13926.941 -13926.941 -14097.679 -14097.679 330.30431 330.30431 47936.013 47936.013 -341.32226 -341.32226 Loop time of 11.6162 on 1 procs for 1000 steps with 4000 atoms Performance: 7.438 ns/day, 3.227 hours/ns, 86.086 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.239 | 11.239 | 11.239 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055538 | 0.055538 | 0.055538 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30263 | 0.30263 | 0.30263 | 0.0 | 2.61 Other | | 0.01945 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5175 ave 5175 max 5175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219768 ave 219768 max 219768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219768 Ave neighs/atom = 54.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.01726956825, Press = 2.11614686611907 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13926.941 -13926.941 -14097.679 -14097.679 330.30431 330.30431 47936.013 47936.013 -341.32226 -341.32226 27000 -13921.871 -13921.871 -14092.252 -14092.252 329.61355 329.61355 47952.56 47952.56 -40.403376 -40.403376 Loop time of 9.33067 on 1 procs for 1000 steps with 4000 atoms Performance: 9.260 ns/day, 2.592 hours/ns, 107.173 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9828 | 8.9828 | 8.9828 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035886 | 0.035886 | 0.035886 | 0.0 | 0.38 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.27261 | 0.27261 | 0.27261 | 0.0 | 2.92 Other | | 0.03933 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5160 ave 5160 max 5160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219650 ave 219650 max 219650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219650 Ave neighs/atom = 54.9125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923478839105, Press = 2.60040839943285 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13921.871 -13921.871 -14092.252 -14092.252 329.61355 329.61355 47952.56 47952.56 -40.403376 -40.403376 28000 -13918.763 -13918.763 -14093 -14093 337.07371 337.07371 47978.544 47978.544 -1044.5452 -1044.5452 Loop time of 9.50529 on 1 procs for 1000 steps with 4000 atoms Performance: 9.090 ns/day, 2.640 hours/ns, 105.205 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1061 | 9.1061 | 9.1061 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057516 | 0.057516 | 0.057516 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28216 | 0.28216 | 0.28216 | 0.0 | 2.97 Other | | 0.05946 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5109 ave 5109 max 5109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219812 ave 219812 max 219812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219812 Ave neighs/atom = 54.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918468193178, Press = 2.03247623896728 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13918.763 -13918.763 -14093 -14093 337.07371 337.07371 47978.544 47978.544 -1044.5452 -1044.5452 29000 -13921.622 -13921.622 -14092.453 -14092.453 330.48412 330.48412 47986.061 47986.061 -1148.5871 -1148.5871 Loop time of 9.54523 on 1 procs for 1000 steps with 4000 atoms Performance: 9.052 ns/day, 2.651 hours/ns, 104.764 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.256 | 9.256 | 9.256 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11557 | 0.11557 | 0.11557 | 0.0 | 1.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3227 | 0.3227 | 0.3227 | 0.0 | 2.82 Other | | 0.01966 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5196 ave 5196 max 5196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218940 ave 218940 max 218940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218940 Ave neighs/atom = 54.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.545382003284, Press = 1.61305435368311 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13955.788 -13955.788 -14107.348 -14107.348 293.20328 293.20328 47834.46 47834.46 170.65239 170.65239 30000 -13952.606 -13952.606 -14104.995 -14104.995 294.80726 294.80726 47859.522 47859.522 -49.472297 -49.472297 Loop time of 10.7349 on 1 procs for 1000 steps with 4000 atoms Performance: 8.049 ns/day, 2.982 hours/ns, 93.154 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075509 | 0.075509 | 0.075509 | 0.0 | 0.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22422 | 0.22422 | 0.22422 | 0.0 | 2.09 Other | | 0.03976 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5201 ave 5201 max 5201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218974 ave 218974 max 218974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218974 Ave neighs/atom = 54.7435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.540519147296, Press = 0.955016879767154 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13952.606 -13952.606 -14104.995 -14104.995 294.80726 294.80726 47859.522 47859.522 -49.472297 -49.472297 31000 -13953.842 -13953.842 -14107.003 -14107.003 296.29989 296.29989 47864.527 47864.527 -588.64081 -588.64081 Loop time of 10.2739 on 1 procs for 1000 steps with 4000 atoms Performance: 8.410 ns/day, 2.854 hours/ns, 97.334 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8938 | 9.8938 | 9.8938 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08595 | 0.08595 | 0.08595 | 0.0 | 0.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26454 | 0.26454 | 0.26454 | 0.0 | 2.57 Other | | 0.0296 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5184 ave 5184 max 5184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218956 ave 218956 max 218956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218956 Ave neighs/atom = 54.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.504802805037, Press = 0.67743214563442 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13953.842 -13953.842 -14107.003 -14107.003 296.29989 296.29989 47864.527 47864.527 -588.64081 -588.64081 32000 -13955.764 -13955.764 -14106.303 -14106.303 291.22836 291.22836 47853.592 47853.592 -292.28293 -292.28293 Loop time of 10.6946 on 1 procs for 1000 steps with 4000 atoms Performance: 8.079 ns/day, 2.971 hours/ns, 93.506 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.244 | 10.244 | 10.244 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085947 | 0.085947 | 0.085947 | 0.0 | 0.80 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32449 | 0.32449 | 0.32449 | 0.0 | 3.03 Other | | 0.04011 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5245 ave 5245 max 5245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218988 ave 218988 max 218988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218988 Ave neighs/atom = 54.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.503286544844, Press = -0.711657379822196 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13955.764 -13955.764 -14106.303 -14106.303 291.22836 291.22836 47853.592 47853.592 -292.28293 -292.28293 33000 -13954.016 -13954.016 -14105.563 -14105.563 293.17818 293.17818 47797.696 47797.696 1344.038 1344.038 Loop time of 10.722 on 1 procs for 1000 steps with 4000 atoms Performance: 8.058 ns/day, 2.978 hours/ns, 93.266 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.409 | 10.409 | 10.409 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045961 | 0.045961 | 0.045961 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24709 | 0.24709 | 0.24709 | 0.0 | 2.30 Other | | 0.0195 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218930 ave 218930 max 218930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218930 Ave neighs/atom = 54.7325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.50576501827, Press = -0.109428290506795 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13954.016 -13954.016 -14105.563 -14105.563 293.17818 293.17818 47797.696 47797.696 1344.038 1344.038 34000 -13954.468 -13954.468 -14104.762 -14104.762 290.75549 290.75549 47828.984 47828.984 532.85647 532.85647 Loop time of 11.4083 on 1 procs for 1000 steps with 4000 atoms Performance: 7.573 ns/day, 3.169 hours/ns, 87.655 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065879 | 0.065879 | 0.065879 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28329 | 0.28329 | 0.28329 | 0.0 | 2.48 Other | | 0.01948 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5310 ave 5310 max 5310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218948 ave 218948 max 218948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218948 Ave neighs/atom = 54.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.518467559395, Press = 1.67953998810959 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13954.468 -13954.468 -14104.762 -14104.762 290.75549 290.75549 47828.984 47828.984 532.85647 532.85647 35000 -13948.04 -13948.04 -14098.406 -14098.406 290.89431 290.89431 47924.251 47924.251 -1628.8815 -1628.8815 Loop time of 10.4557 on 1 procs for 1000 steps with 4000 atoms Performance: 8.263 ns/day, 2.904 hours/ns, 95.642 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.137 | 10.137 | 10.137 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03604 | 0.03604 | 0.03604 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26269 | 0.26269 | 0.26269 | 0.0 | 2.51 Other | | 0.01962 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5290 ave 5290 max 5290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218868 ave 218868 max 218868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218868 Ave neighs/atom = 54.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.512202372731, Press = -0.574215570176016 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13948.04 -13948.04 -14098.406 -14098.406 290.89431 290.89431 47924.251 47924.251 -1628.8815 -1628.8815 36000 -13957.431 -13957.431 -14107.163 -14107.163 289.6657 289.6657 47808.859 47808.859 807.46507 807.46507 Loop time of 11.8965 on 1 procs for 1000 steps with 4000 atoms Performance: 7.263 ns/day, 3.305 hours/ns, 84.058 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.322 | 11.322 | 11.322 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074694 | 0.074694 | 0.074694 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42024 | 0.42024 | 0.42024 | 0.0 | 3.53 Other | | 0.07933 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5203 ave 5203 max 5203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218884 ave 218884 max 218884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218884 Ave neighs/atom = 54.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.455240092262, Press = -0.41399439934938 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13957.431 -13957.431 -14107.163 -14107.163 289.6657 289.6657 47808.859 47808.859 807.46507 807.46507 37000 -13954.217 -13954.217 -14108.459 -14108.459 298.39148 298.39148 47840.859 47840.859 -21.806355 -21.806355 Loop time of 11.9123 on 1 procs for 1000 steps with 4000 atoms Performance: 7.253 ns/day, 3.309 hours/ns, 83.947 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.506 | 11.506 | 11.506 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054855 | 0.054855 | 0.054855 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33229 | 0.33229 | 0.33229 | 0.0 | 2.79 Other | | 0.01908 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5260 ave 5260 max 5260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218952 ave 218952 max 218952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218952 Ave neighs/atom = 54.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405852391111, Press = 0.799873861841732 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13954.217 -13954.217 -14108.459 -14108.459 298.39148 298.39148 47840.859 47840.859 -21.806355 -21.806355 38000 -13956.649 -13956.649 -14106.951 -14106.951 290.76963 290.76963 47853.71 47853.71 22.271867 22.271867 Loop time of 11.937 on 1 procs for 1000 steps with 4000 atoms Performance: 7.238 ns/day, 3.316 hours/ns, 83.773 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034976 | 0.034976 | 0.034976 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33067 | 0.33067 | 0.33067 | 0.0 | 2.77 Other | | 0.01916 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5210 ave 5210 max 5210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218826 ave 218826 max 218826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218826 Ave neighs/atom = 54.7065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387879489719, Press = 0.335546365028432 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13956.649 -13956.649 -14106.951 -14106.951 290.76963 290.76963 47853.71 47853.71 22.271867 22.271867 39000 -13954.071 -13954.071 -14104.738 -14104.738 291.47452 291.47452 47826.372 47826.372 438.01352 438.01352 Loop time of 11.836 on 1 procs for 1000 steps with 4000 atoms Performance: 7.300 ns/day, 3.288 hours/ns, 84.488 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.503 | 11.503 | 11.503 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 0.97 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1791 | 0.1791 | 0.1791 | 0.0 | 1.51 Other | | 0.03909 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5195 ave 5195 max 5195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219108 ave 219108 max 219108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219108 Ave neighs/atom = 54.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418217845403, Press = -0.0185821516811042 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13954.071 -13954.071 -14104.738 -14104.738 291.47452 291.47452 47826.372 47826.372 438.01352 438.01352 40000 -13951.685 -13951.685 -14106.129 -14106.129 298.78278 298.78278 47825.737 47825.737 435.76138 435.76138 Loop time of 11.8942 on 1 procs for 1000 steps with 4000 atoms Performance: 7.264 ns/day, 3.304 hours/ns, 84.075 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.531 | 11.531 | 11.531 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034772 | 0.034772 | 0.034772 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23948 | 0.23948 | 0.23948 | 0.0 | 2.01 Other | | 0.08929 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5274 ave 5274 max 5274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218706 ave 218706 max 218706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218706 Ave neighs/atom = 54.6765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382508330876, Press = 1.99685235771475 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13951.685 -13951.685 -14106.129 -14106.129 298.78278 298.78278 47825.737 47825.737 435.76138 435.76138 41000 -13949.943 -13949.943 -14101.671 -14101.671 293.5286 293.5286 47933.267 47933.267 -2157.1904 -2157.1904 Loop time of 11.9753 on 1 procs for 1000 steps with 4000 atoms Performance: 7.215 ns/day, 3.326 hours/ns, 83.505 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.729 | 11.729 | 11.729 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035064 | 0.035064 | 0.035064 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19165 | 0.19165 | 0.19165 | 0.0 | 1.60 Other | | 0.01941 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5234 ave 5234 max 5234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218956 ave 218956 max 218956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218956 Ave neighs/atom = 54.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390988141887, Press = 0.483884188325754 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13949.943 -13949.943 -14101.671 -14101.671 293.5286 293.5286 47933.267 47933.267 -2157.1904 -2157.1904 42000 -13958.327 -13958.327 -14108.371 -14108.371 290.27084 290.27084 47832.859 47832.859 276.83007 276.83007 Loop time of 12.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 7.170 ns/day, 3.347 hours/ns, 82.984 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.634 | 11.634 | 11.634 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074942 | 0.074942 | 0.074942 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3017 | 0.3017 | 0.3017 | 0.0 | 2.50 Other | | 0.03945 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5215 ave 5215 max 5215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218590 ave 218590 max 218590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218590 Ave neighs/atom = 54.6475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413270241355, Press = -0.730398441327642 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13958.327 -13958.327 -14108.371 -14108.371 290.27084 290.27084 47832.859 47832.859 276.83007 276.83007 43000 -13955.231 -13955.231 -14107.671 -14107.671 294.90614 294.90614 47830.015 47830.015 207.64574 207.64574 Loop time of 11.9891 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.409 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.502 | 11.502 | 11.502 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055206 | 0.055206 | 0.055206 | 0.0 | 0.46 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39238 | 0.39238 | 0.39238 | 0.0 | 3.27 Other | | 0.03924 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5285 ave 5285 max 5285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218970 ave 218970 max 218970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218970 Ave neighs/atom = 54.7425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418642987258, Press = 0.867301999793789 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13955.231 -13955.231 -14107.671 -14107.671 294.90614 294.90614 47830.015 47830.015 207.64574 207.64574 44000 -13956.895 -13956.895 -14109.62 -14109.62 295.45736 295.45736 47816.527 47816.527 355.85525 355.85525 Loop time of 11.7627 on 1 procs for 1000 steps with 4000 atoms Performance: 7.345 ns/day, 3.267 hours/ns, 85.015 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.287 | 11.287 | 11.287 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096058 | 0.096058 | 0.096058 | 0.0 | 0.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3206 | 0.3206 | 0.3206 | 0.0 | 2.73 Other | | 0.05927 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5265 ave 5265 max 5265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218578 ave 218578 max 218578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218578 Ave neighs/atom = 54.6445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439610691715, Press = 0.518225626857811 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13956.895 -13956.895 -14109.62 -14109.62 295.45736 295.45736 47816.527 47816.527 355.85525 355.85525 45000 -13952.763 -13952.763 -14105.492 -14105.492 295.4637 295.4637 47830.24 47830.24 501.88424 501.88424 Loop time of 11.8926 on 1 procs for 1000 steps with 4000 atoms Performance: 7.265 ns/day, 3.304 hours/ns, 84.086 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.437 | 11.437 | 11.437 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075037 | 0.075037 | 0.075037 | 0.0 | 0.63 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32094 | 0.32094 | 0.32094 | 0.0 | 2.70 Other | | 0.05912 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5256 ave 5256 max 5256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218808 ave 218808 max 218808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218808 Ave neighs/atom = 54.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410095550235, Press = 0.951955962321666 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13952.763 -13952.763 -14105.492 -14105.492 295.4637 295.4637 47830.24 47830.24 501.88424 501.88424 46000 -13958.021 -13958.021 -14108.164 -14108.164 290.46218 290.46218 47859.423 47859.423 -438.85185 -438.85185 Loop time of 11.9062 on 1 procs for 1000 steps with 4000 atoms Performance: 7.257 ns/day, 3.307 hours/ns, 83.990 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.461 | 11.461 | 11.461 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095434 | 0.095434 | 0.095434 | 0.0 | 0.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32987 | 0.32987 | 0.32987 | 0.0 | 2.77 Other | | 0.01942 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5279 ave 5279 max 5279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218954 ave 218954 max 218954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218954 Ave neighs/atom = 54.7385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425113833597, Press = 1.07358017270897 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13958.021 -13958.021 -14108.164 -14108.164 290.46218 290.46218 47859.423 47859.423 -438.85185 -438.85185 47000 -13961.561 -13961.561 -14107.954 -14107.954 283.20871 283.20871 47858.072 47858.072 -803.70004 -803.70004 Loop time of 12.104 on 1 procs for 1000 steps with 4000 atoms Performance: 7.138 ns/day, 3.362 hours/ns, 82.617 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.667 | 11.667 | 11.667 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075284 | 0.075284 | 0.075284 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3016 | 0.3016 | 0.3016 | 0.0 | 2.49 Other | | 0.05998 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5227 ave 5227 max 5227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219092 ave 219092 max 219092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219092 Ave neighs/atom = 54.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.380710961804, Press = -0.284854110565997 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13961.561 -13961.561 -14107.954 -14107.954 283.20871 283.20871 47858.072 47858.072 -803.70004 -803.70004 48000 -13955.434 -13955.434 -14109.21 -14109.21 297.48896 297.48896 47819.209 47819.209 663.29441 663.29441 Loop time of 11.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 7.294 ns/day, 3.290 hours/ns, 84.421 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.392 | 11.392 | 11.392 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13471 | 0.13471 | 0.13471 | 0.0 | 1.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29956 | 0.29956 | 0.29956 | 0.0 | 2.53 Other | | 0.01923 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5224 ave 5224 max 5224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218816 ave 218816 max 218816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218816 Ave neighs/atom = 54.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 2933287, Press = 1.29057502109209 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13925.516 -13925.516 -14095.817 -14095.817 329.4578 329.4578 47901.945 47901.945 1018.7027 1018.7027 49000 -13921.397 -13921.397 -14095.823 -14095.823 337.44015 337.44015 47946.298 47946.298 -191.46613 -191.46613 Loop time of 12.0771 on 1 procs for 1000 steps with 4000 atoms Performance: 7.154 ns/day, 3.355 hours/ns, 82.801 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.702 | 11.702 | 11.702 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055506 | 0.055506 | 0.055506 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25997 | 0.25997 | 0.25997 | 0.0 | 2.15 Other | | 0.05939 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219672 ave 219672 max 219672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219672 Ave neighs/atom = 54.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.052144331753, Press = 0.547020933736751 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13921.397 -13921.397 -14095.823 -14095.823 337.44015 337.44015 47946.298 47946.298 -191.46613 -191.46613 50000 -13924.315 -13924.315 -14096.925 -14096.925 333.92678 333.92678 47942.407 47942.407 -131.94236 -131.94236 Loop time of 12.1394 on 1 procs for 1000 steps with 4000 atoms Performance: 7.117 ns/day, 3.372 hours/ns, 82.377 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.683 | 11.683 | 11.683 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075319 | 0.075319 | 0.075319 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32117 | 0.32117 | 0.32117 | 0.0 | 2.65 Other | | 0.05945 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180 ave 5180 max 5180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219666 ave 219666 max 219666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219666 Ave neighs/atom = 54.9165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.094198349487, Press = 0.476523354322133 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13924.315 -13924.315 -14096.925 -14096.925 333.92678 333.92678 47942.407 47942.407 -131.94236 -131.94236 51000 -13923.474 -13923.474 -14093.099 -14093.099 328.14998 328.14998 47917.693 47917.693 783.65146 783.65146 Loop time of 11.3208 on 1 procs for 1000 steps with 4000 atoms Performance: 7.632 ns/day, 3.145 hours/ns, 88.333 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.968 | 10.968 | 10.968 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034782 | 0.034782 | 0.034782 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27881 | 0.27881 | 0.27881 | 0.0 | 2.46 Other | | 0.03891 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5179 ave 5179 max 5179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219766 ave 219766 max 219766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219766 Ave neighs/atom = 54.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.100058548514, Press = 0.203203941067625 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13923.474 -13923.474 -14093.099 -14093.099 328.14998 328.14998 47917.693 47917.693 783.65146 783.65146 52000 -13918.984 -13918.984 -14092.167 -14092.167 335.03601 335.03601 47930.129 47930.129 436.11817 436.11817 Loop time of 10.0208 on 1 procs for 1000 steps with 4000 atoms Performance: 8.622 ns/day, 2.784 hours/ns, 99.792 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6637 | 9.6637 | 9.6637 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034656 | 0.034656 | 0.034656 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28311 | 0.28311 | 0.28311 | 0.0 | 2.83 Other | | 0.03933 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5151 ave 5151 max 5151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219470 ave 219470 max 219470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219470 Ave neighs/atom = 54.8675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123220755826, Press = 0.313370145098656 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13918.984 -13918.984 -14092.167 -14092.167 335.03601 335.03601 47930.129 47930.129 436.11817 436.11817 53000 -13919.544 -13919.544 -14091.93 -14091.93 333.49172 333.49172 47922.269 47922.269 594.39925 594.39925 Loop time of 11.9884 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.414 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.431 | 11.431 | 11.431 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096835 | 0.096835 | 0.096835 | 0.0 | 0.81 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42146 | 0.42146 | 0.42146 | 0.0 | 3.52 Other | | 0.03906 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5162 ave 5162 max 5162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219588 ave 219588 max 219588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219588 Ave neighs/atom = 54.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091421269242, Press = 0.524651616552012 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13919.544 -13919.544 -14091.93 -14091.93 333.49172 333.49172 47922.269 47922.269 594.39925 594.39925 54000 -13926.017 -13926.017 -14096.745 -14096.745 330.28587 330.28587 47896.508 47896.508 1357.1999 1357.1999 Loop time of 11.3446 on 1 procs for 1000 steps with 4000 atoms Performance: 7.616 ns/day, 3.151 hours/ns, 88.148 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075382 | 0.075382 | 0.075382 | 0.0 | 0.66 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.30128 | 0.30128 | 0.30128 | 0.0 | 2.66 Other | | 0.03914 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5240 ave 5240 max 5240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219506 ave 219506 max 219506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219506 Ave neighs/atom = 54.8765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.089359802846, Press = 0.934633604019605 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13926.017 -13926.017 -14096.745 -14096.745 330.28587 330.28587 47896.508 47896.508 1357.1999 1357.1999 55000 -13923.228 -13923.228 -14096.36 -14096.36 334.93474 334.93474 47845.035 47845.035 2501.9535 2501.9535 Loop time of 9.53727 on 1 procs for 1000 steps with 4000 atoms Performance: 9.059 ns/day, 2.649 hours/ns, 104.852 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2053 | 9.2053 | 9.2053 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07244 | 0.07244 | 0.07244 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20048 | 0.20048 | 0.20048 | 0.0 | 2.10 Other | | 0.05898 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5194 ave 5194 max 5194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219930 ave 219930 max 219930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219930 Ave neighs/atom = 54.9825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060434358726, Press = 0.35073277677376 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13923.228 -13923.228 -14096.36 -14096.36 334.93474 334.93474 47845.035 47845.035 2501.9535 2501.9535 56000 -13925.325 -13925.325 -14097.378 -14097.378 332.84809 332.84809 47867.95 47867.95 1707.4796 1707.4796 Loop time of 9.56061 on 1 procs for 1000 steps with 4000 atoms Performance: 9.037 ns/day, 2.656 hours/ns, 104.596 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2346 | 9.2346 | 9.2346 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055624 | 0.055624 | 0.055624 | 0.0 | 0.58 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23121 | 0.23121 | 0.23121 | 0.0 | 2.42 Other | | 0.03917 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5262 ave 5262 max 5262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219460 ave 219460 max 219460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219460 Ave neighs/atom = 54.865 Neighbor list builds = 0 Dangerous builds = 0 47943.57114792 LAMMPS calculation completed