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 = 3.30263 3.30263 3.30263 Created orthogonal box = (0 0 0) to (33.0263 33.0263 33.0263) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000314951 secs Initial system volume: 36023.0889135607 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 = 5.98371 ghost atom cutoff = 5.98371 binsize = 2.99186, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.98371 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16097.085 -16097.085 -16178 -16178 313.15 313.15 36023.089 36023.089 2399.2303 2399.2303 1000 -16018.337 -16018.337 -16095.467 -16095.467 298.50091 298.50091 35894.529 35894.529 159.23994 159.23994 Loop time of 3.32429 on 1 procs for 1000 steps with 2000 atoms Performance: 25.990 ns/day, 0.923 hours/ns, 300.816 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1754 | 3.1754 | 3.1754 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040245 | 0.040245 | 0.040245 | 0.0 | 1.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.099128 | 0.099128 | 0.099128 | 0.0 | 2.98 Other | | 0.009444 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16018.337 -16018.337 -16095.467 -16095.467 298.50091 298.50091 35894.529 35894.529 159.23994 159.23994 2000 -16013.926 -16013.926 -16093.908 -16093.908 309.53549 309.53549 35928.009 35928.009 -1307.5085 -1307.5085 Loop time of 3.71342 on 1 procs for 1000 steps with 2000 atoms Performance: 23.267 ns/day, 1.032 hours/ns, 269.294 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5263 | 3.5263 | 3.5263 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 1.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13948 | 0.13948 | 0.13948 | 0.0 | 3.76 Other | | 0.009509 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16013.926 -16013.926 -16093.908 -16093.908 309.53549 309.53549 35928.009 35928.009 -1307.5085 -1307.5085 3000 -16019.443 -16019.443 -16103.373 -16103.373 324.81753 324.81753 35925.759 35925.759 -1109.2976 -1109.2976 Loop time of 3.67489 on 1 procs for 1000 steps with 2000 atoms Performance: 23.511 ns/day, 1.021 hours/ns, 272.117 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4266 | 3.4266 | 3.4266 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018137 | 0.018137 | 0.018137 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20057 | 0.20057 | 0.20057 | 0.0 | 5.46 Other | | 0.02953 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16019.443 -16019.443 -16103.373 -16103.373 324.81753 324.81753 35925.759 35925.759 -1109.2976 -1109.2976 4000 -16014.327 -16014.327 -16095.767 -16095.767 315.18285 315.18285 35926.764 35926.764 -1354.3102 -1354.3102 Loop time of 3.5611 on 1 procs for 1000 steps with 2000 atoms Performance: 24.262 ns/day, 0.989 hours/ns, 280.812 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3764 | 3.3764 | 3.3764 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11783 | 0.11783 | 0.11783 | 0.0 | 3.31 Other | | 0.04923 | | | 1.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16014.327 -16014.327 -16095.767 -16095.767 315.18285 315.18285 35926.764 35926.764 -1354.3102 -1354.3102 5000 -16017.186 -16017.186 -16101.14 -16101.14 324.91151 324.91151 35922.14 35922.14 -566.21148 -566.21148 Loop time of 3.65771 on 1 procs for 1000 steps with 2000 atoms Performance: 23.621 ns/day, 1.016 hours/ns, 273.395 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4265 | 3.4265 | 3.4265 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20357 | 0.20357 | 0.20357 | 0.0 | 5.57 Other | | 0.009606 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 302.810297392896, Press = 285.453200421963 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16017.186 -16017.186 -16101.14 -16101.14 324.91151 324.91151 35922.14 35922.14 -566.21148 -566.21148 6000 -16013.338 -16013.338 -16100.529 -16100.529 337.43744 337.43744 35960.34 35960.34 -2889.2094 -2889.2094 Loop time of 3.68571 on 1 procs for 1000 steps with 2000 atoms Performance: 23.442 ns/day, 1.024 hours/ns, 271.318 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.516 | 3.516 | 3.516 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.49 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 3.85 Other | | 0.009701 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.799644344381, Press = 0.659374258729682 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16013.338 -16013.338 -16100.529 -16100.529 337.43744 337.43744 35960.34 35960.34 -2889.2094 -2889.2094 7000 -16015.924 -16015.924 -16097.856 -16097.856 317.0878 317.0878 35955.433 35955.433 -3009.8782 -3009.8782 Loop time of 3.7019 on 1 procs for 1000 steps with 2000 atoms Performance: 23.339 ns/day, 1.028 hours/ns, 270.132 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4316 | 3.4316 | 3.4316 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01803 | 0.01803 | 0.01803 | 0.0 | 0.49 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20253 | 0.20253 | 0.20253 | 0.0 | 5.47 Other | | 0.04971 | | | 1.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.675118804876, Press = 20.0949826399016 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16035.65 -16035.65 -16105.909 -16105.909 271.91153 271.91153 35916.787 35916.787 -1120.2522 -1120.2522 8000 -16038.961 -16038.961 -16109.872 -16109.872 274.43406 274.43406 35876.396 35876.396 1625.7314 1625.7314 Loop time of 3.67041 on 1 procs for 1000 steps with 2000 atoms Performance: 23.540 ns/day, 1.020 hours/ns, 272.449 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4611 | 3.4611 | 3.4611 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017835 | 0.017835 | 0.017835 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 3.87 Other | | 0.04952 | | | 1.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.050195645798, Press = -9.7077614541502 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16038.961 -16038.961 -16109.872 -16109.872 274.43406 274.43406 35876.396 35876.396 1625.7314 1625.7314 9000 -16035.863 -16035.863 -16110.187 -16110.187 287.63908 287.63908 35959.615 35959.615 -2881.8259 -2881.8259 Loop time of 3.73158 on 1 procs for 1000 steps with 2000 atoms Performance: 23.154 ns/day, 1.037 hours/ns, 267.983 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4707 | 3.4707 | 3.4707 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047805 | 0.047805 | 0.047805 | 0.0 | 1.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1634 | 0.1634 | 0.1634 | 0.0 | 4.38 Other | | 0.04964 | | | 1.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788870074396, Press = 7.30928711693048 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16035.863 -16035.863 -16110.187 -16110.187 287.63908 287.63908 35959.615 35959.615 -2881.8259 -2881.8259 10000 -16035.224 -16035.224 -16107.193 -16107.193 278.52764 278.52764 35871.311 35871.311 1813.3102 1813.3102 Loop time of 3.60258 on 1 procs for 1000 steps with 2000 atoms Performance: 23.983 ns/day, 1.001 hours/ns, 277.579 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.374 | 3.374 | 3.374 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057597 | 0.057597 | 0.057597 | 0.0 | 1.60 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 4.49 Other | | 0.00933 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854866920796, Press = 1.89448867741445 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16035.224 -16035.224 -16107.193 -16107.193 278.52764 278.52764 35871.311 35871.311 1813.3102 1813.3102 11000 -16034.596 -16034.596 -16110.061 -16110.061 292.058 292.058 35920.002 35920.002 -543.88644 -543.88644 Loop time of 3.75666 on 1 procs for 1000 steps with 2000 atoms Performance: 22.999 ns/day, 1.044 hours/ns, 266.194 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6051 | 3.6051 | 3.6051 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018002 | 0.018002 | 0.018002 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10372 | 0.10372 | 0.10372 | 0.0 | 2.76 Other | | 0.02976 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37852383824, Press = -5.94722024180619 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16034.596 -16034.596 -16110.061 -16110.061 292.058 292.058 35920.002 35920.002 -543.88644 -543.88644 12000 -16038.407 -16038.407 -16109.909 -16109.909 276.71767 276.71767 35911.898 35911.898 -438.22741 -438.22741 Loop time of 3.72139 on 1 procs for 1000 steps with 2000 atoms Performance: 23.217 ns/day, 1.034 hours/ns, 268.717 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5504 | 3.5504 | 3.5504 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037927 | 0.037927 | 0.037927 | 0.0 | 1.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12348 | 0.12348 | 0.12348 | 0.0 | 3.32 Other | | 0.009602 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401106834013, Press = 4.05099082495034 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16038.407 -16038.407 -16109.909 -16109.909 276.71767 276.71767 35911.898 35911.898 -438.22741 -438.22741 13000 -16036.47 -16036.47 -16107.063 -16107.063 273.20221 273.20221 35881.17 35881.17 1213.1769 1213.1769 Loop time of 3.66823 on 1 procs for 1000 steps with 2000 atoms Performance: 23.554 ns/day, 1.019 hours/ns, 272.611 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4391 | 3.4391 | 3.4391 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017608 | 0.017608 | 0.017608 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18208 | 0.18208 | 0.18208 | 0.0 | 4.96 Other | | 0.02939 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.264382131763, Press = -4.05750134575996 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16036.47 -16036.47 -16107.063 -16107.063 273.20221 273.20221 35881.17 35881.17 1213.1769 1213.1769 14000 -16036.936 -16036.936 -16110.627 -16110.627 285.1913 285.1913 35936.875 35936.875 -1641.9931 -1641.9931 Loop time of 3.67248 on 1 procs for 1000 steps with 2000 atoms Performance: 23.526 ns/day, 1.020 hours/ns, 272.296 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4427 | 3.4427 | 3.4427 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077863 | 0.077863 | 0.077863 | 0.0 | 2.12 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14234 | 0.14234 | 0.14234 | 0.0 | 3.88 Other | | 0.009565 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203491553222, Press = 1.3684685722311 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16036.936 -16036.936 -16110.627 -16110.627 285.1913 285.1913 35936.875 35936.875 -1641.9931 -1641.9931 15000 -16035.812 -16035.812 -16107.512 -16107.512 277.48518 277.48518 35874.224 35874.224 1535.6365 1535.6365 Loop time of 3.74653 on 1 procs for 1000 steps with 2000 atoms Performance: 23.061 ns/day, 1.041 hours/ns, 266.914 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5558 | 3.5558 | 3.5558 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 0.48 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16311 | 0.16311 | 0.16311 | 0.0 | 4.35 Other | | 0.009668 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.332341124108, Press = 2.39553544297596 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16035.812 -16035.812 -16107.512 -16107.512 277.48518 277.48518 35874.224 35874.224 1535.6365 1535.6365 16000 -16036.513 -16036.513 -16107.238 -16107.238 273.71042 273.71042 35911.927 35911.927 -466.84311 -466.84311 Loop time of 3.66467 on 1 procs for 1000 steps with 2000 atoms Performance: 23.576 ns/day, 1.018 hours/ns, 272.876 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4959 | 3.4959 | 3.4959 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037595 | 0.037595 | 0.037595 | 0.0 | 1.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10171 | 0.10171 | 0.10171 | 0.0 | 2.78 Other | | 0.02948 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407825673442, Press = -1.9297467169913 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16036.513 -16036.513 -16107.238 -16107.238 273.71042 273.71042 35911.927 35911.927 -466.84311 -466.84311 17000 -16036.92 -16036.92 -16110.488 -16110.488 284.716 284.716 35913.499 35913.499 -308.86357 -308.86357 Loop time of 3.65177 on 1 procs for 1000 steps with 2000 atoms Performance: 23.660 ns/day, 1.014 hours/ns, 273.840 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4221 | 3.29 | 3.5029 | 3.5029 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017972 | 0.017972 | 0.017972 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16407 | 0.16407 | 0.16407 | 0.0 | 4.44 Other | | 0.009717 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917285581727, Press = -1.20626024400753 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16018.774 -16018.774 -16099.189 -16099.189 311.21426 311.21426 35949.357 35949.357 -2430.7962 -2430.7962 18000 -16016.575 -16016.575 -16097.074 -16097.074 311.53994 311.53994 35907.174 35907.174 -366.99873 -366.99873 Loop time of 3.64501 on 1 procs for 1000 steps with 2000 atoms Performance: 23.704 ns/day, 1.013 hours/ns, 274.347 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4758 | 3.4758 | 3.4758 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037752 | 0.037752 | 0.037752 | 0.0 | 1.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 3.34 Other | | 0.00958 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.043413605977, Press = 1.06290196954724 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16016.575 -16016.575 -16097.074 -16097.074 311.53994 311.53994 35907.174 35907.174 -366.99873 -366.99873 19000 -16019.077 -16019.077 -16100.92 -16100.92 316.74172 316.74172 35904.345 35904.345 37.415227 37.415227 Loop time of 3.60546 on 1 procs for 1000 steps with 2000 atoms Performance: 23.964 ns/day, 1.002 hours/ns, 277.357 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4761 | 3.4761 | 3.4761 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017595 | 0.017595 | 0.017595 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10235 | 0.10235 | 0.10235 | 0.0 | 2.84 Other | | 0.009391 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.082156074857, Press = 1.49864869551376 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16019.077 -16019.077 -16100.92 -16100.92 316.74172 316.74172 35904.345 35904.345 37.415227 37.415227 20000 -16017.468 -16017.468 -16098.713 -16098.713 314.42414 314.42414 35927.439 35927.439 -1126.0943 -1126.0943 Loop time of 3.66338 on 1 procs for 1000 steps with 2000 atoms Performance: 23.585 ns/day, 1.018 hours/ns, 272.972 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3405 | 3.3405 | 3.3405 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017999 | 0.017999 | 0.017999 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27493 | 0.27493 | 0.27493 | 0.0 | 7.50 Other | | 0.02988 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.034753155682, Press = 4.78692707051936 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16017.468 -16017.468 -16098.713 -16098.713 314.42414 314.42414 35927.439 35927.439 -1126.0943 -1126.0943 21000 -16014.909 -16014.909 -16096.882 -16096.882 317.24288 317.24288 35933.391 35933.391 -1750.2494 -1750.2494 Loop time of 3.65218 on 1 procs for 1000 steps with 2000 atoms Performance: 23.657 ns/day, 1.014 hours/ns, 273.809 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4011 | 3.4011 | 3.4011 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017775 | 0.017775 | 0.017775 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22378 | 0.22378 | 0.22378 | 0.0 | 6.13 Other | | 0.009505 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.957444722134, Press = 5.36473888730844 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16014.909 -16014.909 -16096.882 -16096.882 317.24288 317.24288 35933.391 35933.391 -1750.2494 -1750.2494 22000 -16018.312 -16018.312 -16099.229 -16099.229 313.15812 313.15812 35919.875 35919.875 -934.52534 -934.52534 Loop time of 3.63863 on 1 procs for 1000 steps with 2000 atoms Performance: 23.745 ns/day, 1.011 hours/ns, 274.828 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4693 | 3.4693 | 3.4693 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017636 | 0.017636 | 0.017636 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1423 | 0.1423 | 0.1423 | 0.0 | 3.91 Other | | 0.009332 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.989483130423, Press = 3.60233094826836 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16018.312 -16018.312 -16099.229 -16099.229 313.15812 313.15812 35919.875 35919.875 -934.52534 -934.52534 23000 -16017.29 -16017.29 -16099.281 -16099.281 317.31391 317.31391 35932.12 35932.12 -1593.9641 -1593.9641 Loop time of 3.68553 on 1 procs for 1000 steps with 2000 atoms Performance: 23.443 ns/day, 1.024 hours/ns, 271.331 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3645 | 3.3645 | 3.3645 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058195 | 0.058195 | 0.058195 | 0.0 | 1.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21325 | 0.21325 | 0.21325 | 0.0 | 5.79 Other | | 0.0496 | | | 1.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168311676227, Press = 1.40983171899125 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16017.29 -16017.29 -16099.281 -16099.281 317.31391 317.31391 35932.12 35932.12 -1593.9641 -1593.9641 24000 -16014.566 -16014.566 -16097.106 -16097.106 319.43699 319.43699 35920.681 35920.681 -736.6873 -736.6873 Loop time of 3.66682 on 1 procs for 1000 steps with 2000 atoms Performance: 23.563 ns/day, 1.019 hours/ns, 272.716 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4556 | 3.4556 | 3.4556 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017906 | 0.017906 | 0.017906 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14371 | 0.14371 | 0.14371 | 0.0 | 3.92 Other | | 0.04957 | | | 1.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.194494546656, Press = 0.990212686929521 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16014.566 -16014.566 -16097.106 -16097.106 319.43699 319.43699 35920.681 35920.681 -736.6873 -736.6873 25000 -16018.92 -16018.92 -16099.969 -16099.969 313.67074 313.67074 35918.016 35918.016 -836.3474 -836.3474 Loop time of 3.71243 on 1 procs for 1000 steps with 2000 atoms Performance: 23.273 ns/day, 1.031 hours/ns, 269.366 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4039 | 3.4039 | 3.4039 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058143 | 0.058143 | 0.058143 | 0.0 | 1.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22073 | 0.22073 | 0.22073 | 0.0 | 5.95 Other | | 0.02959 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.121096026191, Press = 1.04569370399035 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16018.92 -16018.92 -16099.969 -16099.969 313.67074 313.67074 35918.016 35918.016 -836.3474 -836.3474 26000 -16016.752 -16016.752 -16097.046 -16097.046 310.74576 310.74576 35915.6 35915.6 -712.54463 -712.54463 Loop time of 3.16569 on 1 procs for 1000 steps with 2000 atoms Performance: 27.293 ns/day, 0.879 hours/ns, 315.887 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9141 | 2.9141 | 2.9141 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037488 | 0.037488 | 0.037488 | 0.0 | 1.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16234 | 0.16234 | 0.16234 | 0.0 | 5.13 Other | | 0.05175 | | | 1.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.057086511675, Press = -2.38320771571296 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16016.752 -16016.752 -16097.046 -16097.046 310.74576 310.74576 35915.6 35915.6 -712.54463 -712.54463 27000 -16017.525 -16017.525 -16097.242 -16097.242 308.51521 308.51521 35892.324 35892.324 481.74187 481.74187 Loop time of 3.62871 on 1 procs for 1000 steps with 2000 atoms Performance: 23.810 ns/day, 1.008 hours/ns, 275.580 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4989 | 3.4989 | 3.4989 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017675 | 0.017675 | 0.017675 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10277 | 0.10277 | 0.10277 | 0.0 | 2.83 Other | | 0.009321 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906598744745, Press = -2.35933126547514 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16017.525 -16017.525 -16097.242 -16097.242 308.51521 308.51521 35892.324 35892.324 481.74187 481.74187 28000 -16017.517 -16017.517 -16098.368 -16098.368 312.90193 312.90193 35901.094 35901.094 447.17425 447.17425 Loop time of 3.65672 on 1 procs for 1000 steps with 2000 atoms Performance: 23.628 ns/day, 1.016 hours/ns, 273.469 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4172 | 3.4172 | 3.4172 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038043 | 0.038043 | 0.038043 | 0.0 | 1.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17205 | 0.17205 | 0.17205 | 0.0 | 4.71 Other | | 0.02945 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895755575285, Press = 0.807421819641669 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16017.517 -16017.517 -16098.368 -16098.368 312.90193 312.90193 35901.094 35901.094 447.17425 447.17425 29000 -16015.407 -16015.407 -16097.036 -16097.036 315.91472 315.91472 35898.069 35898.069 291.70238 291.70238 Loop time of 3.71196 on 1 procs for 1000 steps with 2000 atoms Performance: 23.276 ns/day, 1.031 hours/ns, 269.400 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4804 | 3.4804 | 3.4804 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18376 | 0.18376 | 0.18376 | 0.0 | 4.95 Other | | 0.02956 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.939489410869, Press = 1.51811352307396 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16015.407 -16015.407 -16097.036 -16097.036 315.91472 315.91472 35898.069 35898.069 291.70238 291.70238 30000 -16019.819 -16019.819 -16098.237 -16098.237 303.48526 303.48526 35926.966 35926.966 -1436.1532 -1436.1532 Loop time of 3.64423 on 1 procs for 1000 steps with 2000 atoms Performance: 23.709 ns/day, 1.012 hours/ns, 274.406 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5139 | 3.5139 | 3.5139 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10289 | 0.10289 | 0.10289 | 0.0 | 2.82 Other | | 0.009464 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934433020304, Press = 0.715435017300829 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16019.819 -16019.819 -16098.237 -16098.237 303.48526 303.48526 35926.966 35926.966 -1436.1532 -1436.1532 31000 -16016.998 -16016.998 -16098.589 -16098.589 315.76728 315.76728 35962.555 35962.555 -3355.3732 -3355.3732 Loop time of 3.65186 on 1 procs for 1000 steps with 2000 atoms Performance: 23.659 ns/day, 1.014 hours/ns, 273.833 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2696 | 3.2696 | 3.2696 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077862 | 0.077862 | 0.077862 | 0.0 | 2.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27458 | 0.27458 | 0.27458 | 0.0 | 7.52 Other | | 0.02978 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 35903.8979186494 LAMMPS calculation completed -0.888584724065481 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16005.369 -16005.369 -16093.132 -16093.132 339.65031 339.65031 35902.193 35902.193 37.582666 37.582666 32000 -16007.321 -16007.321 -16092.972 -16092.972 331.48045 331.48045 35928.753 35928.753 -1107.072 -1107.072 Loop time of 3.19204 on 1 procs for 1000 steps with 2000 atoms Performance: 27.067 ns/day, 0.887 hours/ns, 313.279 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0401 | 3.0401 | 3.0401 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10505 | 0.10505 | 0.10505 | 0.0 | 3.29 Other | | 0.02943 | | | 0.92 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.695292163466, Press = -1.58459008251671 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16007.321 -16007.321 -16092.972 -16092.972 331.48045 331.48045 35928.753 35928.753 -1107.072 -1107.072 33000 -16003.221 -16003.221 -16088.71 -16088.71 330.85104 330.85104 35955.391 35955.391 -2921.3241 -2921.3241 Loop time of 3.57029 on 1 procs for 1000 steps with 2000 atoms Performance: 24.200 ns/day, 0.992 hours/ns, 280.090 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2991 | 3.2991 | 3.2991 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22441 | 0.22441 | 0.22441 | 0.0 | 6.29 Other | | 0.02946 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.745162250206, Press = -1.30321878621694 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16003.221 -16003.221 -16088.71 -16088.71 330.85104 330.85104 35955.391 35955.391 -2921.3241 -2921.3241 34000 -16006.558 -16006.558 -16094.602 -16094.602 340.73936 340.73936 35935.823 35935.823 -1721.9678 -1721.9678 Loop time of 3.04156 on 1 procs for 1000 steps with 2000 atoms Performance: 28.406 ns/day, 0.845 hours/ns, 328.779 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8293 | 2.8293 | 2.8293 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017844 | 0.017844 | 0.017844 | 0.0 | 0.59 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16479 | 0.16479 | 0.16479 | 0.0 | 5.42 Other | | 0.02964 | | | 0.97 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.796812852947, Press = 1.01026568795015 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16006.558 -16006.558 -16094.602 -16094.602 340.73936 340.73936 35935.823 35935.823 -1721.9678 -1721.9678 35000 -16006.386 -16006.386 -16093.397 -16093.397 336.74059 336.74059 35904.75 35904.75 101.611 101.611 Loop time of 3.71544 on 1 procs for 1000 steps with 2000 atoms Performance: 23.254 ns/day, 1.032 hours/ns, 269.147 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4632 | 3.4632 | 3.4632 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058115 | 0.058115 | 0.058115 | 0.0 | 1.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16424 | 0.16424 | 0.16424 | 0.0 | 4.42 Other | | 0.02984 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.745730048348, Press = -0.865552809518646 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16006.386 -16006.386 -16093.397 -16093.397 336.74059 336.74059 35904.75 35904.75 101.611 101.611 36000 -16007.508 -16007.508 -16090.431 -16090.431 320.92222 320.92222 35899.204 35899.204 3.7783305 3.7783305 Loop time of 3.69094 on 1 procs for 1000 steps with 2000 atoms Performance: 23.409 ns/day, 1.025 hours/ns, 270.934 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4986 | 3.4986 | 3.4986 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 1.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14459 | 0.14459 | 0.14459 | 0.0 | 3.92 Other | | 0.009819 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.695071889442, Press = -1.27908632178742 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16007.508 -16007.508 -16090.431 -16090.431 320.92222 320.92222 35899.204 35899.204 3.7783305 3.7783305 37000 -16005.495 -16005.495 -16091.658 -16091.658 333.45928 333.45928 35923.505 35923.505 -964.95289 -964.95289 Loop time of 3.68207 on 1 procs for 1000 steps with 2000 atoms Performance: 23.465 ns/day, 1.023 hours/ns, 271.587 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4035 | 3.4035 | 3.4035 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017706 | 0.017706 | 0.017706 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25135 | 0.25135 | 0.25135 | 0.0 | 6.83 Other | | 0.00953 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.691174112642, Press = -0.0879843518560702 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16005.495 -16005.495 -16091.658 -16091.658 333.45928 333.45928 35923.505 35923.505 -964.95289 -964.95289 38000 -16011.989 -16011.989 -16095.303 -16095.303 322.4351 322.4351 35883.683 35883.683 1258.118 1258.118 Loop time of 3.71091 on 1 procs for 1000 steps with 2000 atoms Performance: 23.283 ns/day, 1.031 hours/ns, 269.476 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5199 | 3.5199 | 3.5199 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017969 | 0.017969 | 0.017969 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14342 | 0.14342 | 0.14342 | 0.0 | 3.86 Other | | 0.02956 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.630789259208, Press = 0.838157893717586 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16011.989 -16011.989 -16095.303 -16095.303 322.4351 322.4351 35883.683 35883.683 1258.118 1258.118 39000 -16007.592 -16007.592 -16093.443 -16093.443 332.25079 332.25079 35871.963 35871.963 1691.9654 1691.9654 Loop time of 3.2331 on 1 procs for 1000 steps with 2000 atoms Performance: 26.724 ns/day, 0.898 hours/ns, 309.300 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0707 | 3.0707 | 3.0707 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017645 | 0.017645 | 0.017645 | 0.0 | 0.55 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.1352 | 0.1352 | 0.1352 | 0.0 | 4.18 Other | | 0.009477 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.617962218806, Press = -0.622794174378151 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16007.592 -16007.592 -16093.443 -16093.443 332.25079 332.25079 35871.963 35871.963 1691.9654 1691.9654 40000 -16003.562 -16003.562 -16091.806 -16091.806 341.51376 341.51376 35919.997 35919.997 -898.01545 -898.01545 Loop time of 3.56039 on 1 procs for 1000 steps with 2000 atoms Performance: 24.267 ns/day, 0.989 hours/ns, 280.868 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3893 | 3.3893 | 3.3893 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12381 | 0.12381 | 0.12381 | 0.0 | 3.48 Other | | 0.02968 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.676774395428, Press = -1.15418551855235 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16003.562 -16003.562 -16091.806 -16091.806 341.51376 341.51376 35919.997 35919.997 -898.01545 -898.01545 41000 -16006.181 -16006.181 -16092.53 -16092.53 334.17993 334.17993 35931.778 35931.778 -1477.826 -1477.826 Loop time of 3.3544 on 1 procs for 1000 steps with 2000 atoms Performance: 25.757 ns/day, 0.932 hours/ns, 298.116 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0805 | 3.0805 | 3.0805 | 0.0 | 91.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037719 | 0.037719 | 0.037719 | 0.0 | 1.12 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22657 | 0.22657 | 0.22657 | 0.0 | 6.75 Other | | 0.009588 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.644272655092, Press = -0.25852965853472 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16006.181 -16006.181 -16092.53 -16092.53 334.17993 334.17993 35931.778 35931.778 -1477.826 -1477.826 42000 -16006.46 -16006.46 -16093.511 -16093.511 336.89445 336.89445 35864.793 35864.793 2377.8063 2377.8063 Loop time of 3.18171 on 1 procs for 1000 steps with 2000 atoms Performance: 27.155 ns/day, 0.884 hours/ns, 314.296 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9906 | 2.9906 | 2.9906 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 5.17 Other | | 0.009355 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.593677790545, Press = 1.07467022837856 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16006.46 -16006.46 -16093.511 -16093.511 336.89445 336.89445 35864.793 35864.793 2377.8063 2377.8063 43000 -16007.75 -16007.75 -16094.005 -16094.005 333.81486 333.81486 35865.097 35865.097 2544.392 2544.392 Loop time of 3.4136 on 1 procs for 1000 steps with 2000 atoms Performance: 25.311 ns/day, 0.948 hours/ns, 292.946 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2012 | 3.2012 | 3.2012 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18499 | 0.18499 | 0.18499 | 0.0 | 5.42 Other | | 0.009566 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.545913394882, Press = -0.714821520557251 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_metal Press v_P_metal 43000 -16028.36 -16028.36 -16104.173 -16104.173 293.40299 293.40299 35921.734 35921.734 -1010.1783 -1010.1783 44000 -16026.283 -16026.283 -16101.733 -16101.733 292.00186 292.00186 35889.244 35889.244 818.89634 818.89634 Loop time of 3.61639 on 1 procs for 1000 steps with 2000 atoms Performance: 23.891 ns/day, 1.005 hours/ns, 276.519 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3636 | 3.3636 | 3.3636 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017642 | 0.017642 | 0.017642 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2057 | 0.2057 | 0.2057 | 0.0 | 5.69 Other | | 0.02939 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.024737987947, Press = -0.949553283277051 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16026.283 -16026.283 -16101.733 -16101.733 292.00186 292.00186 35889.244 35889.244 818.89634 818.89634 45000 -16027.515 -16027.515 -16102.251 -16102.251 289.2346 289.2346 35900.499 35900.499 1.61956 1.61956 Loop time of 3.64642 on 1 procs for 1000 steps with 2000 atoms Performance: 23.694 ns/day, 1.013 hours/ns, 274.241 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4146 | 3.4146 | 3.4146 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01756 | 0.01756 | 0.01756 | 0.0 | 0.48 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20476 | 0.20476 | 0.20476 | 0.0 | 5.62 Other | | 0.009508 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.001763108649, Press = 1.24810710731952 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16027.515 -16027.515 -16102.251 -16102.251 289.2346 289.2346 35900.499 35900.499 1.61956 1.61956 46000 -16026.644 -16026.644 -16103.205 -16103.205 296.29898 296.29898 35957.306 35957.306 -3201.2357 -3201.2357 Loop time of 3.34909 on 1 procs for 1000 steps with 2000 atoms Performance: 25.798 ns/day, 0.930 hours/ns, 298.589 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1773 | 3.1773 | 3.1773 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0782 | 0.0782 | 0.0782 | 0.0 | 2.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083949 | 0.083949 | 0.083949 | 0.0 | 2.51 Other | | 0.009562 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993133273575, Press = -1.22611369375798 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16026.644 -16026.644 -16103.205 -16103.205 296.29898 296.29898 35957.306 35957.306 -3201.2357 -3201.2357 47000 -16028.402 -16028.402 -16103.895 -16103.895 292.16565 292.16565 35888.506 35888.506 929.12629 929.12629 Loop time of 2.15215 on 1 procs for 1000 steps with 2000 atoms Performance: 40.146 ns/day, 0.598 hours/ns, 464.651 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0212 | 2.0212 | 2.0212 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017486 | 0.017486 | 0.017486 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10397 | 0.10397 | 0.10397 | 0.0 | 4.83 Other | | 0.00951 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007390639689, Press = -0.75083867826878 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16028.402 -16028.402 -16103.895 -16103.895 292.16565 292.16565 35888.506 35888.506 929.12629 929.12629 48000 -16027.625 -16027.625 -16102.502 -16102.502 289.78297 289.78297 35879.628 35879.628 1021.439 1021.439 Loop time of 3.6586 on 1 procs for 1000 steps with 2000 atoms Performance: 23.616 ns/day, 1.016 hours/ns, 273.329 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 | 3.4703 | 3.4703 | 3.4703 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057664 | 0.057664 | 0.057664 | 0.0 | 1.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 3.31 Other | | 0.009392 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.00536664147, Press = 0.563998584070611 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16027.625 -16027.625 -16102.502 -16102.502 289.78297 289.78297 35879.628 35879.628 1021.439 1021.439 49000 -16025.804 -16025.804 -16102.302 -16102.302 296.05743 296.05743 35922.97 35922.97 -1271.8172 -1271.8172 Loop time of 3.55632 on 1 procs for 1000 steps with 2000 atoms Performance: 24.295 ns/day, 0.988 hours/ns, 281.189 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3977 | 3.3977 | 3.3977 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 0.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1319 | 0.1319 | 0.1319 | 0.0 | 3.71 Other | | 0.00923 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.006254301678, Press = 0.29682093231598 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16025.804 -16025.804 -16102.302 -16102.302 296.05743 296.05743 35922.97 35922.97 -1271.8172 -1271.8172 50000 -16028.867 -16028.867 -16102.546 -16102.546 285.14603 285.14603 35905.415 35905.415 -498.95048 -498.95048 Loop time of 3.665 on 1 procs for 1000 steps with 2000 atoms Performance: 23.574 ns/day, 1.018 hours/ns, 272.851 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.404 | 3.404 | 3.404 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05807 | 0.05807 | 0.05807 | 0.0 | 1.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19332 | 0.19332 | 0.19332 | 0.0 | 5.27 Other | | 0.009555 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.031060575249, Press = -0.872918877909767 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16028.867 -16028.867 -16102.546 -16102.546 285.14603 285.14603 35905.415 35905.415 -498.95048 -498.95048 51000 -16028.136 -16028.136 -16103.059 -16103.059 289.95987 289.95987 35859.216 35859.216 2259.5152 2259.5152 Loop time of 3.37325 on 1 procs for 1000 steps with 2000 atoms Performance: 25.613 ns/day, 0.937 hours/ns, 296.450 timesteps/s 54.0% CPU .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 | 3.3653 | 3.3653 | 3.3653 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017322 | 0.017322 | 0.017322 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18791 | 0.18791 | 0.18791 | 0.0 | 5.22 Other | | 0.02944 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.547222984229, Press = -0.944345373712128 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16005.339 -16005.339 -16091.98 -16091.98 335.31124 335.31124 35949.388 35949.388 -2531.188 -2531.188 52000 -16006.354 -16006.354 -16092.83 -16092.83 334.67361 334.67361 35943.278 35943.278 -2039.1888 -2039.1888 Loop time of 3.68067 on 1 procs for 1000 steps with 2000 atoms Performance: 23.474 ns/day, 1.022 hours/ns, 271.689 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4692 | 3.4692 | 3.4692 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14417 | 0.14417 | 0.14417 | 0.0 | 3.92 Other | | 0.04968 | | | 1.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.528546298507, Press = 0.270517227086918 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16006.354 -16006.354 -16092.83 -16092.83 334.67361 334.67361 35943.278 35943.278 -2039.1888 -2039.1888 53000 -16007.737 -16007.737 -16094.402 -16094.402 335.40295 335.40295 35877.02 35877.02 1797.7231 1797.7231 Loop time of 3.16476 on 1 procs for 1000 steps with 2000 atoms Performance: 27.301 ns/day, 0.879 hours/ns, 315.980 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 | 2.9364 | 2.9364 | 2.9364 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12352 | 0.12352 | 0.12352 | 0.0 | 3.90 Other | | 0.08694 | | | 2.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 00 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957526299353, Press = -0.265439108409985 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16029.264 -16029.264 -16105.085 -16105.085 293.43684 293.43684 35947.365 35947.365 -2638.9219 -2638.9219 54000 -16030.853 -16030.853 -16105.893 -16105.893 290.41078 290.41078 35900.135 35900.135 97.201536 97.201536 Loop time of 3.39152 on 1 procs for 1000 steps with 2000 atoms Performance: 25.475 ns/day, 0.942 hours/ns, 294.853 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2204 | 3.2204 | 3.2204 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055265 | 0.055265 | 0.055265 | 0.0 | 1.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.086477 | 0.086477 | 0.086477 | 0.0 | 2.55 Other | | 0.0294 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.948613701602, Press = -0.312932614078386 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16030.853 -16030.853 -16105.893 -16105.893 290.41078 290.41078 35900.135 35900.135 97.201536 97.201536 55000 -16025.646 -16025.646 -16101.623 -16101.623 294.03914 294.03914 35876.525 35876.525 1434.4501 1434.4501 Loop time of 3.64406 on 1 procs for 1000 steps with 2000 atoms Performance: 23.710 ns/day, 1.012 hours/ns, 274.419 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3923 | 3.3923 | 3.3923 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037785 | 0.037785 | 0.037785 | 0.0 | 1.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20441 | 0.20441 | 0.20441 | 0.0 | 5.61 Other | | 0.00949 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933380050162, Press = -0.129114287998366 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16025.646 -16025.646 -16101.623 -16101.623 294.03914 294.03914 35876.525 35876.525 1434.4501 1434.4501 26 56000 -16004.119 -16004.119 -16090.772 -16090.772 335.35717 335.35717 35929.799 35929.799 -1343.0695 -1343.0695 Loop time of 3.66902 on 1 procs for 1000 steps with 2000 atoms Performance: 23.549 ns/day, 1.019 hours/ns, 272.552 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4221 | 3.4221 | 3.4221 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037754 | 0.037754 | 0.037754 | 0.0 | 1.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19951 | 0.19951 | 0.19951 | 0.0 | 5.44 Other | | 0.009603 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397497741031, Press = -2.26608954990785 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16004.119 -16004.119 -16090.772 -16090.772 335.35717 335.35717 35929.799 35929.799 -1343.0695 -1343.0695 57000 -16007.11 -16007.11 -16093.404 -16093.404 333.96607 333.96607 35983.907 35983.907 -4330.1981 -4330.1981 Loop time of 2.39869 on 1 procs for 1000 steps with 2000 atoms Performance: 36.020 ns/day, 0.666 hours/ns, 416.894 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2286 | 2.2286 | 2.2286 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017557 | 0.017557 | 0.017557 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14317 | 0.14317 | 0.14317 | 0.0 | 5.97 Other | | 0.009341 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39498535461, Press = -1.2248761014266 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16007.11 -16007.11 -16093.404 -16093.404 333.96607 333.96607 35983.907 35983.907 -4330.1981 -4330.1981 58000 -16009.63 -16009.63 -16092.863 -16092.863 322.12377 322.12377 35925.031 35925.031 -1318.2002 -1318.2002 Loop time of 3.5607 on 1 procs for 1000 steps with 2000 atoms Performance: 24.265 ns/day, 0.989 hours/ns, 280.844 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3293 | 3.3293 | 3.3293 | 0.0 | 93.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017957 | 0.017957 | 0.017957 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05361 | 0.10361 | 0.0 | 2.83 Other | | 0.06979 | | | 1.90 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.427392900028, Press = -0.265482326606511 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16045.646 -16045.646 -16113.31 -16113.31 261.86786 261.86786 35889.85 35889.85 907.73727 907.73727 59000 -16047.909 -16047.909 -16111.779 -16111.779 247.18209 247.18209 35883.796 35883.796 956.44378 956.44378 Loop time of 3.6183 on 1 procs for 1000 steps with 2000 atoms Performance: 23.879 ns/day, 1.005 hours/ns, 276.373 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.387 | 3.387 | 3.387 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03773 | 0.03773 | 0.03773 | 0.0 | 1.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18407 | 0.18407 | 0.18407 | 0.0 | 5.09 Other | | 0.009507 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428790877109, Press = -0.165987447986182 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16047.909 -16047.909 -16111.779 -16111.779 247.18209 247.18209 35883.796 35883.796 956.44378 956.44378 60000 -16048.634 -16048.634 -16114.249 -16114.249 253.93641 253.93641 35850.199 35850.199 3138.7714 3138.7714 Loop time of 3.65869 on 1 procs for 1000 steps with 2000 atoms Performance: 23.615 ns/day, 1.016 hours/ns, 273.322 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 | 3.3268 | 3.3268 | 3.3268 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097991 | 0.097991 | 0.097991 | 0.0 | 2.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20424 | 0.20424 | 0.20424 | 0.0 | 5.58 Other | | 0.02961 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410930735375, Press = -0.666929748545918 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16048.634 -16048.634 -16114.249 -16114.249 253.93641 253.93641 35850.199 35850.199 3138.7714 3138.7714 61000 -16046.757 -16046.757 -16112.713 -16112.713 255.25687 255.25687 35862.267 35862.267 2285.4152 2285.4152 Loop time of 2.67958 on 1 procs for 1000 steps with 2000 atoms Performance: 32.244 ns/day, 0.744 hours/ns, 373.192 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4889 | 2.4889 | 2.4889 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037584 | 0.037584 | 0.037584 | 0.0 | 1.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12361 | 0.12361 | 0.12361 | 0.0 | 4.61 Other | | 0.02944 | | | 1.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.415147639329, Press = -0.734516314234736 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16046.757 -16046.757 -16112.713 -16112.713 255.25687 255.25687 35862.267 35862.267 2285.4152 2285.4152 62000 -16048.236 -16048.236 -16114.571 -16114.571 256.72364 256.72364 35896.93 35896.93 494.72673 494.72673 Loop time of 2.88114 on 1 procs for 1000 steps with 2000 atoms Performance: 29.988 ns/day, 0.800 hours/ns, 347.084 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6875 | 2.6875 | 2.6875 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017513 | 0.017513 | 0.017513 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16664 | 0.16664 | 0.16664 | 0.0 | 5.78 Other | | 0.009472 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.36464725423, Press = -0.584414946024063 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16048.236 -16048.236 -16114.571 -16114.571 256.72364 256.72364 35896.93 35896.93 494.72673 494.72673 63000 -16048.203 -16048.203 -16113.051 -16113.051 250.97124 250.97124 35904.732 35904.732 -32.346888 -32.346888 Loop time of 2.91129 on 1 procs for 1000 steps with 2000 atoms Performance: 29.678 ns/day, 0.809 hours/ns, 343.490 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2------------------------------- Pair | 2.924 | 2.924 | 2.924 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037833 | 0.037833 | 0.037833 | 0.0 | 1.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18504 | 0.18504 | 0.18504 | 0.0 | 5.83 Other | | 0.02963 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983963917547, Press = 0.968006395415634 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16026.978 -16026.978 -16102.841 -16102.841 293.5982 293.5982 35895.176 35895.176 214.98964 214.98964 64000 -16026.249 -16026.249 -16102.485 -16102.485 295.04144 295.04144 35938.616 35938.616 -2160.0953 -2160.0953 Loop time of 3.20354 on 1 procs for 1000 steps with 2000 atoms Performance: 26.970 ns/day, 0.890 hours/ns, 312.155 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9991 | 2.9991 | 2.9991 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03805 | 0.03805 | 0.03805 | 0.0 | 1.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15663 | 0.15663 | 0.15663 | 0.0 | 4.89 Other | | 0.009708 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.966776301608, Press = -0.42832692364124 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16026.249 -16026.249 -16102.485 -16102.485 295.04144 295.04144 35938.616 35938.616 -2160.0953 -2160.0953 65000 -16029.086 -16029.086 -16104.344 -16104.344 291.25902 291.25902 35870.427 35870.427 1657.2852 1657.2852 Loop time of 3.57325 on 1 procs for 1000 steps with 2000 atoms Performance: 24.180 ns/day, 0.993 hours/ns, 279.857 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 | 3.3624 | 3.3624 | 3.3624 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037523 | 0.037523 | 0.037523 | 0.0 | 1.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14376 | 0.14376 | 0.14376 | 0.0 | 4.02 Other | | 0.02958 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944930342851, Press = -0.11801495485299 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16029.086 -16029.086 -16104.344 -16104.344 291.25902 291.25902 35870.427 35870.427 1657.2852 1657.2852 66000 -16025.412 -16025.412 -16100.705 -16100.705 291.39256 291.39256 35894.869 35894.869 576.8648 576.8648 Loop time of 3.64199 on 1 procs for 1000 steps with 2000 atoms Performance: 23.723 ns/day, 1.012 hours/ns, 274.575 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3498 | 3.3498 | 3.3498 | 0.0 | 91.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057827 | 0.057827 | 0.057827 | 0.0 | 1.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2248 | 0.2248 | 0.2248 | 0.0 | 6.17 Other | | 0.00949 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934667929758, Press = 0.470834291416198 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16025.412 -16025.412 -16100.705 -16100.705 291.39256 291.39256 35894.869 35894.869 576.8648 576.8648 67000 -16027.319 -16027.319 -16102.617 -16102.617 291.41152 291.41152 35940.328 35940.328 -2358.9211 -2358.9211 Loop time of 2.69752 on 1 procs for 1000 steps with 2000 atoms Performance: 32.029 ns/day, 0.749 hours/ns, 370.710 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5257 | 2.5257 | 2.5257 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037521 | 0.037521 | 0.037521 | 0.0 | 1.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12482 | 0.12482 | 0.12482 | 0.0 | 4.63 Other | | 0.009432 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.961576798735, Press = -0.438393797829473 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16027.319 -16027.319 -16102.617 -16102.617 291.41152 291.41152 35940.328 35940.328 -2358.9211 -2358.9211 68000 -16025.83 -16025.83 -16101.921 -16101.921 294.48318 294.48318 35884.234 35884.234 715.9446 715.9446 Loop time of 2.97734 on 1 procs for 1000 steps with 2000 atoms Performance: 29.019 ns/day, 0.827 hours/ns, 335.871 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8052 | 2.8052 | 2.8052 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 0.59 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14529 | 0.14529 | 0.14529 | 0.0 | 4.88 Other | | 0.009385 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976883600228, Press = -0.290946313231087 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16025.83 -16025.83 -16101.921 -16101.921 294.48318 294.48318 35884.234 35884.234 715.9446 715.9446 69000 -16030.212 -16030.212 -16104.733 -16104.733 288.40388 288.40388 35889.606 35889.606 656.29913 656.29913 Loop time of 2.2546 on 1 procs for 1000 steps with 2000 atoms Performance: 38.322 ns/day, 0.626 hours/ns, 443.538 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1419 | 2.1419 | 2.1419 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085942 | 0.085942 | 0.085942 | 0.0 | 3.81 Other | | 0.009329 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946850216963, Press = 0.0222851899196344 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16030.212 -16030.212 -16104.733 -16104.733 288.40388 288.40388 35889.606 35889.606 656.29913 656.29913 70000 -16027.126 -16027.126 -16103.398 -16103.398 295.18131 295.18131 35894.739 35894.739 413.37928 413.37928 Loop time of 3.04066 on 1 procs for 1000 steps with 2000 atoms Performance: 28.415 ns/day, 0.845 hours/ns, 328.876 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8544 | 2.8544 | 2.8544 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037169 | 0.037169 | 0.037169 | 0.0 | 1.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13978 | 0.13978 | 0.13978 | 0.0 | 4.60 Other | | 0.009327 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92744860195, Press = 0.409598857448844 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16027.126 -16027.126 -16103.398 -16103.398 295.18131 295.18131 35894.739 35894.739 413.37928 413.37928 71000 -16027.641 -16027.641 -16100.511 -16100.511 282.01343 282.01343 35909.183 35909.183 -843.12292 -843.12292 Loop time of 2.09069 on 1 procs for 1000 steps with 2000 atoms Performance: 41.326 ns/day, 0.581 hours/ns, 478.310 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9582 | 1.9582 | 1.9582 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017361 | 0.017361 | 0.017361 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10597 | 0.10597 | 0.10597 | 0.0 | 5.07 Other | | 0.009185 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906383845357, Press = 0.0591284531394685 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16027.641 -16027.641 -16100.511 -16100.511 282.01343 282.01343 35909.183 35909.183 -843.12292 -843.12292 72000 -16029.701 -16029.701 -16105.35 -16105.35 292.76928 292.76928 35876.957 35876.957 1572.0192 1572.0192 Loop time of 2.77197 on 1 procs for 1000 steps with 2000 atoms Performance: 31.169 ns/day, 0.770 hours/ns, 360.755 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6398 | 2.6398 | 2.6398 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10545 | 0.10545 | 0.10545 | 0.0 | 3.80 Other | | 0.009283 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907808429148, Press = -0.625835226904346 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16029.701 -16029.701 -16105.35 -16105.35 292.76928 292.76928 35876.957 35876.957 1572.0192 1572.0192 73000 -16024.124 -16024.124 -16100.781 -16100.781 296.6705 296.6705 35897.587 35897.587 535.8027 535.8027 Loop time of 3.30304 on 1 procs for 1000 steps with 2000 atoms Performance: 26.158 ns/day, 0.918 hours/ns, 302.751 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1907 | 3.1907 | 3.1907 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085814 | 0.085814 | 0.085814 | 0.0 | 2.60 Other | | 0.009279 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911149494956, Press = 0.824726304937775 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16024.124 -16024.124 -16100.781 -16100.781 296.6705 296.6705 35897.587 35897.587 535.8027 535.8027 74000 -16028.455 -16028.455 -16101.545 -16101.545 282.86488 282.86488 35921.72 35921.72 -1279.5049 -1279.5049 Loop time of 3.12762 on 1 procs for 1000 steps with 2000 atoms Performance: 27.625 ns/day, 0.869 hours/ns, 319.732 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9355 | 2.9355 | 2.9355 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017333 | 0.017333 | 0.017333 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16558 | 0.16558 | 0.16558 | 0.0 | 5.29 Other | | 0.009129 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935296244659, Press = -0.30714508737637 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16028.455 -16028.455 -16101.545 -16101.545 282.86488 282.86488 35921.72 35921.72 -1279.5049 -1279.5049 75000 -16028.628 -16028.628 -16104.435 -16104.435 293.38189 293.38189 35881.53 35881.53 1226.1846 1226.1846 Loop time of 3.45716 on 1 procs for 1000 steps with 2000 atoms Performance: 24.992 ns/day, 0.960 hours/ns, 289.255 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2617 | 3.2617 | 3.2617 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037719 | 0.037719 | 0.037719 | 0.0 | 1.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14818 | 0.14818 | 0.14818 | 0.0 | 4.29 Other | | 0.009544 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937371676127, Press = -0.246776803198223 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16028.628 -16028.628 -16104.435 -16104.435 293.38189 293.38189 35881.53 35881.53 1226.1846 1226.1846 76000 -16024.812 -16024.812 -16102.146 -16102.146 299.28933 299.28933 35890.696 35890.696 562.88432 562.88432 Loop time of 3.11423 on 1 procs for 1000 steps with 2000 atoms Performance: 27.744 ns/day, 0.865 hours/ns, 321.107 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9426 | 2.9426 | 2.9426 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017205 | 0.017205 | 0.017205 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14513 | 0.14513 | 0.14513 | 0.0 | 4.66 Other | | 0.009306 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907648340805, Press = 0.458998312988727 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16024.812 -16024.812 -16102.146 -16102.146 299.28933 299.28933 35890.696 35890.696 562.88432 562.88432 77000 -16028.451 -16028.451 -16103.963 -16103.963 292.23665 292.23665 35929.397 35929.397 -1451.4642 -1451.4642 Loop time of 2.83775 on 1 procs for 1000 steps with 2000 atoms Performance: 30.447 ns/day, 0.788 hours/ns, 352.391 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.66 | 2.66 | 2.66 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017426 | 0.017426 | 0.017426 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11088 | 0.11088 | 0.11088 | 0.0 | 3.91 Other | | 0.04941 | | | 1.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918544254706, Press = -0.159595841633006 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16028.451 -16028.451 -16103.963 -16103.963 292.23665 292.23665 35929.397 35929.397 -1451.4642 -1451.4642 78000 -16023.834 -16023.834 -16101.499 -16101.499 300.56836 300.56836 35885.451 35885.451 1141.1293 1141.1293 Loop time of 3.18821 on 1 procs for 1000 steps with 2000 atoms Performance: 27.100 ns/day, 0.886 hours/ns, 313.656 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9338 | 2.9338 | 2.9338 | 0.0 | 92.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20749 | 0.20749 | 0.20749 | 0.0 | 6.51 Other | | 0.02948 | | | 0.92 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953216724447, Press = -0.282112322813515 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16023.834 -16023.834 -16101.499 -16101.499 300.56836 300.56836 35885.451 35885.451 1141.1293 1141.1293 79000 -16027.766 -16027.766 -16102.898 -16102.898 290.77167 290.77167 35910.235 35910.235 -556.71204 -556.71204 Loop time of 2.48474 on 1 procs for 1000 steps with 2000 atoms Performance: 34.772 ns/day, 0.690 hours/ns, 402.457 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3118 | 2.3118 | 2.3118 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14629 | 0.14629 | 0.14629 | 0.0 | 5.89 Other | | 0.009333 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 35902.1249601607 LAMMPS calculation completed