LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.08 4.08 4.08 Created orthogonal box = (0 0 0) to (40.8 40.8 40.8) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000449896 secs Initial system volume: 67917.3123571931 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 = 8.018 ghost atom cutoff = 8.018 binsize = 4.009, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.018 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15067.791 -15067.791 -15240 -15240 333.15 333.15 67917.312 67917.312 2708.276 2708.276 1000 -14875.949 -14875.949 -15049.875 -15049.875 336.47215 336.47215 69211.449 69211.449 -4400.3771 -4400.3771 Loop time of 18.2696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.736 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.81 | 17.81 | 17.81 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060149 | 0.060149 | 0.060149 | 0.0 | 0.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33969 | 0.33969 | 0.33969 | 0.0 | 1.86 Other | | 0.06001 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14875.949 -14875.949 -15049.875 -15049.875 336.47215 336.47215 69211.449 69211.449 -4400.3771 -4400.3771 2000 -14894.451 -14894.451 -15069.32 -15069.32 338.29717 338.29717 68958.722 68958.722 -674.24169 -674.24169 Loop time of 23.1075 on 1 procs for 1000 steps with 4000 atoms Performance: 3.739 ns/day, 6.419 hours/ns, 43.276 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 | 22.507 | 22.507 | 22.507 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.52 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41962 | 0.41962 | 0.41962 | 0.0 | 1.82 Other | | 0.06003 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536174 ave 536174 max 536174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536174 Ave neighs/atom = 134.043 Neighbor list builds = 0 Dangerous builds = 0 fl flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14977.375 -14977.375 -15111.71 -15111.71 259.87877 259.87877 68686.52 68686.52 -273.65502 -273.65502 3000 -14977.852 -14977.852 -15105.664 -15105.664 247.26078 247.26078 68690.394 68690.394 335.71605 335.71605 Loop time of 21.6402 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.210 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.342 | 21.342 | 21.342 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039953 | 0.039953 | 0.039953 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23873 | 0.23873 | 0.23873 | 0.0 | 1.10 Other | | 0.01993 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5904 ave 5904 max 5904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537652 ave 537652 max 537652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537652 Ave neighs/atom = 134.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14977.852 -14977.852 -15105.664 -15105.664 247.26078 247.26078 68690.394 68690.394 335.71605 335.71605 4000 -14979.315 -14979.315 -15110.448 -15110.448 253.68517 253.68517 68664.339 68664.339 437.18273 437.18273 Loop time of 22.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 3.901 ns/day, 6.152 hours/ns, 45.149 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.787 | 21.787 | 21.787 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081021 | 0.081021 | 0.081021 | 0.0 | 0.37 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24 | 0.24 | 0.24 | 0.0 | 1.08 Other | | 0.04028 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537682 ave 537682 max 537682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537682 Ave neighs/atom = 134.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14979.315 -14979.315 -15110.448 -15110.448 253.68517 253.68517 68664.339 68664.339 437.18273 437.18273 5000 -14975.46 -14975.46 -15108.669 -15108.669 257.7032 257.7032 68738.543 68738.543 -1183.9813 -1183.9813 Loop time of 21.9918 on 1 procs for 1000 steps with 4000 atoms Performance: 3.929 ns/day, 6.109 hours/ns, 45.471 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.641 | 21.641 | 21.641 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08063 | 0.08063 | 0.08063 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25023 | 0.25023 | 0.25023 | 0.0 | 1.14 Other | | 0.01998 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5911 ave 5911 max 5911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537722 ave 537722 max 537722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537722 Ave neighs/atom = 134.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 257.649426009798, Press = 206.030433428534 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14975.46 -14975.46 -15108.669 -15108.669 257.7032 257.7032 68738.543 68738.543 -1183.9813 -1183.9813 6000 -14976.645 -14976.645 -15109.054 -15109.054 256.1528 256.1528 68719.389 68719.389 -748.47534 -748.47534 Loop time of 21.6701 on 1 procs for 1000 steps with 4000 atoms Performance: 3.987 ns/day, 6.019 hours/ns, 46.147 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.144 | 21.144 | 21.144 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13069 | 0.13069 | 0.13069 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37487 | 0.37487 | 0.37487 | 0.0 | 1.73 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5903 ave 5903 max 5903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537482 ave 537482 max 537482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537482 Ave neighs/atom = 134.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.071838692795, Press = -16.9017553539288 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14976.645 -14976.645 -15109.054 -15109.054 256.1528 256.1528 68719.389 68719.389 -748.47534 -748.47534 7000 -14976.323 -14976.323 -15107.014 -15107.014 252.83108 252.83108 68655.339 68655.339 1128.0765 1128.0765 Loop time of 18.4173 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.297 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.032 | 18.032 | 18.032 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060385 | 0.060385 | 0.060385 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28502 | 0.28502 | 0.28502 | 0.0 | 1.55 Other | | 0.04002 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5908 ave 5908 max 5908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537612 ave max 537126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537126 Ave neighs/atom = 134.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450888793763, Press = -6.74119200331232 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14888.897 -14888.897 -15064.06 -15064.06 338.86431 338.86431 68933.589 68933.589 813.41317 813.41317 8000 -14895.895 -14895.895 -15064.485 -15064.485 326.14913 326.14913 68938.565 68938.565 503.48052 503.48052 Loop time of 21.2302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.070 ns/day, 5.897 hours/ns, 47.103 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.748 | 20.748 | 20.748 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077421 | 0.077421 | 0.077421 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34498 | 0.34498 | 0.34498 | 0.0 | 1.62 Other | | 0.06008 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5960 ave 5960 max 5960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537044 ave 537044 max 537044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537044 Ave neighs/atom = 134.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.217199012012, Press = 15.9914281534736 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14895.895 -14895.895 -15064.485 -15064.485 326.14913 326.14913 68938.565 68938.565 503.48052 503.48052 9000 -14889.166 -14889.166 -15064.093 -15064.093 338.40843 338.40843 68972.284 68972.284 -230.88156 -230.88156 Loop time of 21.0534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.104 ns/day, 5.848 hours/ns, 47.498 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.697 | 20.697 | 20.697 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090816 | 0.090816 | 0.090816 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24545 | 0.24545 | 0.24545 | 0.0 | 1.17 Other | | 0.02013 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537046 ave 537046 max 537046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537046 Ave neighs/atom = 134.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.830634586716, Press = 15.4805195311177 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14889.166 -14889.166 -15064.093 -15064.093 338.40843 338.40843 68972.284 68972.284 -230.88156 -230.88156 10000 -14894.399 -14894.399 -15067.43 -15067.43 334.74137 334.74137 68945.943 68945.943 -106.27764 -106.27764 Loop time of 20.9532 on 1 procs for 1000 steps with 4000 atoms Performance: 4.123 ns/day, 5.820 hours/ns, 47.725 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.583 | 20.583 | 20.583 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040448 | 0.040448 | 0.040448 | 0.0 | 0.19 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.30919 | 0.30919 | 0.30919 | 0.0 | 1.48 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5919 ave 5919 max 5919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536990 ave 536990 max 536990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536990 Ave neighs/atom = 134.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.099318682188, Press = 3.26923178652292 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14894.399 -14894.399 -15067.43 -15067.43 334.74137 334.74137 68945.943 68945.943 -106.27764 -106.27764 11000 -14891.402 -14891.402 -15064.193 -15064.193 334.27568 334.27568 68969.473 68969.473 -273.48258 -273.48258 Loop time of 18.6563 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.182 hours/ns, 53.601 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.302 | 18.302 | 18.302 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059983 | 0.059983 | 0.059983 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25397 | 0.25397 | 0.25397 | 0.0 | 1.36 Other | | 0.0398 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5909 ave 5909 max 5909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537000 ave 537000 max 537000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537000 Ave neighs/atom = 134.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.853029119049, Press = 10.3735601239583 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14891.402 -14891.402 -15064.193 -15064.193 334.27568 334.27568 68969.473 68969.473 -273.48258 -273.48258 12000 -14894.882 -14894.882 -15065.112 -15065.112 329.32024 329.32024 69021.332 69021.332 -1708.4492 -1708.4492 Loop time of 16.3643 on 1 procs for 1000 steps with 4000 atoms Performance: 5.280 ns/day, 4.546 hours/ns, 61.109 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.04 | 16.04 | 16.04 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040183 | 0.040183 | 0.040183 | 0.0 | 0.25 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.24377 | 0.24377 | 0.24377 | 0.0 | 1.49 Other | | 0.04009 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537000 ave 537000 max 537000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537000 Ave neighs/atom = 134.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.92676185739, Press = -1.88104451275427 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14894.882 -14894.882 -15065.112 -15065.112 329.32024 329.32024 69021.332 69021.332 -1708.4492 -1708.4492 13000 -14890.535 -14890.535 -15065.95 -15065.95 339.35222 339.35222 68930.178 68930.178 649.10741 649.10741 Loop time of 23.3982 on 1 procs for 1000 steps with 4000 atoms Performance: 3.693 ns/day, 6.500 hours/ns, 42.738 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 | 22.956 | 22.956 | 22.956 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061371 | 0.061371 | 0.061371 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36036 | 0.36036 | 0.36036 | 0.0 | 1.54 Other | | 0.0204 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5984 ave 5984 max 5984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536758 ave 536758 max 536758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536758 Ave neighs/atom = 134.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.881267140946, Press = 4.34391100023938 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14890.535 -14890.535 -15065.95 -15065.95 339.35222 339.35222 68930.178 68930.178 649.10741 649.10741 14000 -14896.232 -14896.232 -15068.986 -15068.986 334.20373 334.20373 68917.264 68917.264 431.53322 431.53322 Loop time of 23.2372 on 1 procs for 1000 steps with 4000 atoms Performance: 3.718 ns/day, 6.455 hours/ns, 43.035 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 | 22.77 | 22.77 | 22.77 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30554 | 0.30554 | 0.30554 | 0.0 | 1.31 Other | | 0.06045 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537072 ave 537072 max 537072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537072 Ave neighs/atom = 134.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.676070554742, Press = 5.56312894980794 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14896.232 -14896.232 -15068.986 -15068.986 334.20373 334.20373 68917.264 68917.264 431.53322 431.53322 15000 -14887.695 -14887.695 -15062.855 -15062.855 338.85936 338.85936 68977.81 68977.81 -189.44206 -189.44206 Loop time of 23.15 on 1 procs for 1000 steps with 4000 atoms Performance: 3.732 ns/day, 6.431 hours/ns, 43.197 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 | 22.664 | 22.664 | 22.664 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36527 | 0.36527 | 0.36527 | 0.0 | 1.58 Other | | 0.02002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537104 ave 537104 max 537104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537104 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.643297563956, Press = 3.05918317709699 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14887.695 -14887.695 -15062.855 -15062.855 338.85936 338.85936 68977.81 68977.81 -189.44206 -189.44206 16000 -14895.591 -14895.591 -15066.805 -15066.805 331.22439 331.22439 68937.123 68937.123 193.54155 193.54155 Loop time of 22.5789 on 1 procs for 1000 steps with 4000 atoms Performance: 3.827 ns/day, 6.272 hours/ns, 44.289 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.134 | 22.134 | 22.134 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060469 | 0.060469 | 0.060469 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36473 | 0.36473 | 0.36473 | 0.0 | 1.62 Other | | 0.01978 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5937 ave 5937 max 5937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537020 ave 537020 max 537020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537020 Ave neighs/atom = 134.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562606637925, Press = 1.77173640955366 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14895.591 -14895.591 -15066.805 -15066.805 331.22439 331.22439 68937.123 68937.123 193.54155 193.54155 17000 -14895.594 -14895.594 -15067.328 -15067.328 332.23172 332.23172 68922.11 68922.11 469.96901 469.96901 Loop time of 22.8642 on 1 procs for 1000 steps with 4000 atoms Performance: 3.779 ns/day, 6.351 hours/ns, 43.737 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.498 | 22.498 | 22.498 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060715 | 0.060715 | 0.060715 | 0.0 | 0.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26503 | 0.26503 | 0.26503 | 0.0 | 1.16 Other | | 0.04032 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537166 ave 537166 max 537166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537166 Ave neighs/atom = 134.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.598575165262, Press = 0.63433324461077 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14895.594 -14895.594 -15067.328 -15067.328 332.23172 332.23172 68922.11 68922.11 469.96901 469.96901 18000 -14897.817 -14897.817 -15067.291 -15067.291 327.85855 327.85855 68977.301 68977.301 -910.15513 -910.15513 Loop time of 22.1886 on 1 procs for 1000 steps with 4000 atoms Performance: 3.894 ns/day, 6.163 hours/ns, 45.068 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 | 21.645 | 21.645 | 21.645 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079661 | 0.079661 | 0.079661 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42342 | 0.42342 | 0.42342 | 0.0 | 1.91 Other | | 0.04018 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537132 ave 537132 max 537132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537132 Ave neighs/atom = 134.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.585805516082, Press = 3.6482003337375 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14897.817 -14897.817 -15067.291 -15067.291 327.85855 327.85855 68977.301 68977.301 -910.15513 -910.15513 19000 -14890.794 -14890.794 -15063.764 -15063.764 334.62153 334.62153 68945.19 68945.19 508.91695 508.91695 Loop time of 19.2371 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.983 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28517 | 0.28517 | 0.28517 | 0.0 | 1.48 Other | | 0.02026 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5912 ave 5912 max 5912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537012 ave 537012 max 537012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537012 Ave neighs/atom = 134.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.560437426029, Press = -0.214407102334517 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14890.794 -14890.794 -15063.764 -15063.764 334.62153 334.62153 68945.19 68945.19 508.91695 508.91695 20000 -14891.215 -14891.215 -15062.447 -15062.447 331.25987 331.25987 68839.345 68839.345 3426.4843 3426.4843 Loop time of 25.2786 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.559 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.73 | 24.73 | 24.73 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081194 | 0.081194 | 0.081194 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39657 | 0.39657 | 0.39657 | 0.0 | 1.57 Other | | 0.0709 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5942 ave 5942 max 5942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537068 ave 537068 max 537068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537068 Ave neighs/atom = 134.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.473081082106, Press = 2.94696118873774 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14891.215 -14891.215 -15062.447 -15062.447 331.25987 331.25987 68839.345 68839.345 3426.4843 3426.4843 21000 -14898.368 -14898.368 -15067.371 -15067.371 326.94788 326.94788 68998.921 68998.921 -1445.1047 -1445.1047 Loop time of 23.6868 on 1 procs for 1000 steps with 4000 atoms Performance: 3.648 ns/day, 6.580 hours/ns, 42.218 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.239 | 23.239 | 23.239 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30603 | 0.30603 | 0.30603 | 0.0 | 1.29 Other | | 0.0403 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5953 ave 5953 max 5953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537132 ave 537132 max 537132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537132 Ave neighs/atom = 134.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.462865048684, Press = 1.47047402862508 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14898.368 -14898.368 -15067.371 -15067.371 326.94788 326.94788 68998.921 68998.921 -1445.1047 -1445.1047 22000 -14887.199 -14887.199 -15060.887 -15060.887 336.0109 336.0109 68998.183 68998.183 -479.99768 -479.99768 Loop time of 23.296 on 1 procs for 1000 steps with 4000 atoms Performance: 3.709 ns/day, 6.471 hours/ns, 42.926 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 | 22.909 | 22.909 | 22.909 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040971 | 0.040971 | 0.040971 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26537 | 0.26537 | 0.26537 | 0.0 | 1.14 Other | | 0.08033 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5944 ave 5944 max 5944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537014 ave 537014 max 537014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537014 Ave neighs/atom = 134.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.424406907873, Press = 1.96052265259123 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14887.199 -14887.199 -15060.887 -15060.887 336.0109 336.0109 68998.183 68998.183 -479.99768 -479.99768 23000 -14898.128 -14898.128 -15065.647 -15065.647 324.07623 324.07623 68969.663 68969.663 -563.35933 -563.35933 Loop time of 23.2206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.721 ns/day, 6.450 hours/ns, 43.065 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 | 22.814 | 22.814 | 22.814 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080972 | 0.080972 | 0.080972 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28585 | 0.28585 | 0.28585 | 0.0 | 1.23 Other | | 0.0401 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536900 ave 536900 max 536900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536900 Ave neighs/atom = 134.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425489794096, Press = 2.51337699122841 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14898.128 -14898.128 -15065.647 -15065.647 324.07623 324.07623 68969.663 68969.663 -563.35933 -563.35933 24000 -14886.272 -14886.272 -15059.972 -15059.972 336.03383 336.03383 68994.088 68994.088 -268.73217 -268.73217 Loop time of 23.5966 on 1 procs for 1000 steps with 4000 atoms Performance: 3.662 ns/day, 6.555 hours/ns, 42.379 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 | 23.187 | 23.187 | 23.187 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041228 | 0.041228 | 0.041228 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26773 | 0.26773 | 0.26773 | 0.0 | 1.13 Other | | 0.1006 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5917 ave 5917 max 5917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536938 ave 536938 max 536938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536938 Ave neighs/atom = 134.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476071040798, Press = 0.945630732429744 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14886.272 -14886.272 -15059.972 -15059.972 336.03383 336.03383 68994.088 68994.088 -268.73217 -268.73217 25000 -14892.295 -14892.295 -15062.312 -15062.312 328.90892 328.90892 68902.111 68902.111 1746.2123 1746.2123 Loop time of 23.288 on 1 procs for 1000 steps with 4000 atoms Performance: 3.710 ns/day, 6.469 hours/ns, 42.941 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 | 22.841 | 22.841 | 22.841 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14103 | 0.14103 | 0.14103 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24541 | 0.24541 | 0.24541 | 0.0 | 1.05 Other | | 0.06029 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536756 ave 536756 max 536756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536756 Ave neighs/atom = 134.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453498027667, Press = 1.20537501698573 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14892.295 -14892.295 -15062.312 -15062.312 328.90892 328.90892 68902.111 68902.111 1746.2123 1746.2123 26000 -14889.9 -14889.9 -15064.883 -15064.883 338.51756 338.51756 68948.498 68948.498 198.93388 198.93388 Loop time of 23.4477 on 1 procs for 1000 steps with 4000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.648 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 | 22.961 | 22.961 | 22.961 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080718 | 0.080718 | 0.080718 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38606 | 0.38606 | 0.38606 | 0.0 | 1.65 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5917 ave 5917 max 5917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536998 ave 536998 max 536998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536998 Ave neighs/atom = 134.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498337313575, Press = 1.57249081761946 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14889.9 -14889.9 -15064.883 -15064.883 338.51756 338.51756 68948.498 68948.498 198.93388 198.93388 27000 -14888.704 -14888.704 -15064.923 -15064.923 340.90688 340.90688 68999.932 68999.932 -970.84738 -970.84738 Loop time of 23.2078 on 1 procs for 1000 steps with 4000 atoms Performance: 3.723 ns/day, 6.447 hours/ns, 43.089 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 | 22.762 | 22.762 | 22.762 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060683 | 0.060683 | 0.060683 | 0.0 | 0.26 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.36461 | 0.36461 | 0.36461 | 0.0 | 1.57 Other | | 0.02009 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5912 ave 5912 max 5912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537042 ave 537042 max 537042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537042 Ave neighs/atom = 134.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448548069666, Press = 1.26063481095028 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14888.704 -14888.704 -15064.923 -15064.923 340.90688 340.90688 68999.932 68999.932 -970.84738 -970.84738 28000 -14888.585 -14888.585 -15063.227 -15063.227 337.85727 337.85727 69014.127 69014.127 -1184.1092 -1184.1092 Loop time of 23.3178 on 1 procs for 1000 steps with 4000 atoms Performance: 3.705 ns/day, 6.477 hours/ns, 42.886 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 | 22.911 | 22.911 | 22.911 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061216 | 0.061216 | 0.061216 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32488 | 0.32488 | 0.32488 | 0.0 | 1.39 Other | | 0.02115 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536778 ave 536778 max 536778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536778 Ave neighs/atom = 134.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422538047909, Press = -0.168896138091332 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14888.585 -14888.585 -15063.227 -15063.227 337.85727 337.85727 69014.127 69014.127 -1184.1092 -1184.1092 29000 -14895.444 -14895.444 -15067.797 -15067.797 333.42927 333.42927 68910.027 68910.027 851.84796 851.84796 Loop time of 23.3841 on 1 procs for 1000 steps with 4000 atoms Performance: 3.695 ns/day, 6.496 hours/ns, 42.764 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 | 22.857 | 22.857 | 22.857 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3861 | 0.3861 | 0.3861 | 0.0 | 1.65 Other | | 0.0202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536838 ave 536838 max 536838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536838 Ave neighs/atom = 134.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.51982764987, Press = 1.01244937689972 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14895.444 -14895.444 -15067.797 -15067.797 333.42927 333.42927 68910.027 68910.027 851.84796 851.84796 30000 -14890.481 -14890.481 -15062.261 -15062.261 332.32082 332.32082 68953.071 68953.071 495.60588 495.60588 Loop time of 24.8395 on 1 procs for 1000 steps with 4000 atoms Performance: 3.478 ns/day, 6.900 hours/ns, 40.258 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.263 | 24.263 | 24.263 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14103 | 0.14103 | 0.14103 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35557 | 0.35557 | 0.35557 | 0.0 | 1.43 Other | | 0.08023 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5941 ave 5941 max 5941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536930 ave 536930 max 536930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536930 Ave neighs/atom = 134.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.504913710473, Press = 1.30093481527271 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14890.481 -14890.481 -15062.261 -15062.261 332.32082 332.32082 68953.071 68953.071 495.60588 495.60588 31000 -14895.937 -14895.937 -15066.35 -15066.35 329.67483 329.67483 68897.726 68897.726 1308.7344 1308.7344 Loop time of 27.7844 on 1 procs for 1000 steps with 4000 atoms Performance: 3.110 ns/day, 7.718 hours/ns, 35.991 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.257 | 27.257 | 27.257 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060851 | 0.060851 | 0.060851 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40672 | 0.40672 | 0.40672 | 0.0 | 1.46 Other | | 0.06023 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537032 ave 537032 max 537032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537032 Ave neighs/atom = 134.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.519700884394, Press = 1.11244218613577 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14895.937 -14895.937 -15066.35 -15066.35 329.67483 329.67483 68897.726 68897.726 1308.7344 1308.7344 32000 -14889.004 -14889.004 -15059.781 -15059.781 330.37855 330.37855 69067.316 69067.316 -2191.4965 -2191.4965 Loop time of 27.3522 on 1 procs for 1000 steps with 4000 atoms Performance: 3.159 ns/day, 7.598 hours/ns, 36.560 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.81 | 26.81 | 26.81 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080986 | 0.080986 | 0.080986 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40064 | 0.40064 | 0.40064 | 0.0 | 1.46 Other | | 0.06041 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537210 ave 537210 max 537210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537210 Ave neighs/atom = 134.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.469847400535, Press = 0.854322092199498 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14889.004 -14889.004 -15059.781 -15059.781 330.37855 330.37855 69067.316 69067.316 -2191.4965 -2191.4965 33000 -14892.648 -14892.648 -15065.631 -15065.631 334.64698 334.64698 68921.382 68921.382 741.46042 741.46042 Loop time of 29.3945 on 1 procs for 1000 steps with 4000 atoms Performance: 2.939 ns/day, 8.165 hours/ns, 34.020 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.712 | 28.712 | 28.712 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14103 | 0.14103 | 0.14103 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46165 | 0.46165 | 0.46165 | 0.0 | 1.57 Other | | 0.08024 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935 ave 5935 max 5935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536664 ave 536664 max 536664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536664 Ave neighs/atom = 134.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529901078487, Press = 0.662686102041769 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14892.648 -14892.648 -15065.631 -15065.631 334.64698 334.64698 68921.382 68921.382 741.46042 741.46042 34000 -14887.016 -14887.016 -15058.76 -15058.76 332.2495 332.2495 68959.568 68959.568 829.34017 829.34017 Loop time of 27.6322 on 1 procs for 1000 steps with 4000 atoms Performance: 3.127 ns/day, 7.676 hours/ns, 36.190 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.064 | 27.064 | 27.064 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081012 | 0.081012 | 0.081012 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.447 | 0.447 | 0.447 | 0.0 | 1.62 Other | | 0.04022 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5957 ave 5957 max 5957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537114 ave 537114 max 537114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537114 Ave neighs/atom = 134.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.555750027175, Press = 2.18127174581096 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14887.016 -14887.016 -15058.76 -15058.76 332.2495 332.2495 68959.568 68959.568 829.34017 829.34017 35000 -14895.085 -14895.085 -15065.675 -15065.675 330.01682 330.01682 68965.268 68965.268 -408.28893 -408.28893 Loop time of 28.9756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.982 ns/day, 8.049 hours/ns, 34.512 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.368 | 28.368 | 28.368 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080648 | 0.080648 | 0.080648 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48673 | 0.48673 | 0.48673 | 0.0 | 1.68 Other | | 0.04029 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536938 ave 536938 max 536938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536938 Ave neighs/atom = 134.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561264725204, Press = 1.65307624458271 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14895.085 -14895.085 -15065.675 -15065.675 330.01682 330.01682 68965.268 68965.268 -408.28893 -408.28893 36000 -14889.297 -14889.297 -15062.887 -15062.887 335.82212 335.82212 69053.896 69053.896 -2195.0397 -2195.0397 Loop time of 28.1606 on 1 procs for 1000 steps with 4000 atoms Performance: 3.068 ns/day, 7.822 hours/ns, 35.511 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.55 | 27.55 | 27.55 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42869 | 0.42869 | 0.42869 | 0.0 | 1.52 Other | | 0.06073 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537124 ave 537124 max 537124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537124 Ave neighs/atom = 134.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.582019298556, Press = 0.366746120151634 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14889.297 -14889.297 -15062.887 -15062.887 335.82212 335.82212 69053.896 69053.896 -2195.0397 -2195.0397 37000 -14895.053 -14895.053 -15064.815 -15064.815 328.41694 328.41694 68963.152 68963.152 -160.37494 -160.37494 Loop time of 25.7118 on 1 procs for 1000 steps with 4000 atoms Performance: 3.360 ns/day, 7.142 hours/ns, 38.893 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.165 | 25.165 | 25.165 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080567 | 0.080567 | 0.080567 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42646 | 0.42646 | 0.42646 | 0.0 | 1.66 Other | | 0.04014 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5926 ave 5926 max 5926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536716 ave 536716 max 536716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536716 Ave neighs/atom = 134.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.542874244858, Press = -0.406646461564025 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14895.053 -14895.053 -15064.815 -15064.815 328.41694 328.41694 68963.152 68963.152 -160.37494 -160.37494 38000 -14894.362 -14894.362 -15065.336 -15065.336 330.76099 330.76099 68922.167 68922.167 839.52072 839.52072 Loop time of 27.0722 on 1 procs for 1000 steps with 4000 atoms Performance: 3.191 ns/day, 7.520 hours/ns, 36.938 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.553 | 26.553 | 26.553 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33704 | 0.33704 | 0.33704 | 0.0 | 1.24 Other | | 0.06045 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536856 ave 536856 max 536856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536856 Ave neighs/atom = 134.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.573081315171, Press = 0.9290539343968 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14894.362 -14894.362 -15065.336 -15065.336 330.76099 330.76099 68922.167 68922.167 839.52072 839.52072 39000 -14891.091 -14891.091 -15066.781 -15066.781 339.88299 339.88299 68972.045 68972.045 -568.17849 -568.17849 Loop time of 26.2019 on 1 procs for 1000 steps with 4000 atoms Performance: 3.297 ns/day, 7.278 hours/ns, 38.165 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.614 | 25.614 | 25.614 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3867 | 0.3867 | 0.3867 | 0.0 | 1.48 Other | | 0.0804 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5941 ave 5941 max 5941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537162 ave 537162 max 537162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537162 Ave neighs/atom = 134.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.553896264942, Press = 1.38370585266386 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14891.091 -14891.091 -15066.781 -15066.781 339.88299 339.88299 68972.045 68972.045 -568.17849 -568.17849 40000 -14888.45 -14888.45 -15062.757 -15062.757 337.20895 337.20895 69027.995 69027.995 -1440.6424 -1440.6424 Loop time of 25.2395 on 1 procs for 1000 steps with 4000 atoms Performance: 3.423 ns/day, 7.011 hours/ns, 39.620 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.833 | 24.833 | 24.833 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080533 | 0.080533 | 0.080533 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26585 | 0.26585 | 0.26585 | 0.0 | 1.05 Other | | 0.0602 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5933 ave 5933 max 5933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537016 ave 537016 max 537016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537016 Ave neighs/atom = 134.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.534509566376, Press = 0.585020257722951 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14888.45 -14888.45 -15062.757 -15062.757 337.20895 337.20895 69027.995 69027.995 -1440.6424 -1440.6424 41000 -14894.502 -14894.502 -15065.725 -15065.725 331.24221 331.24221 68919.238 68919.238 839.14616 839.14616 Loop time of 23.2045 on 1 procs for 1000 steps with 4000 atoms Performance: 3.723 ns/day, 6.446 hours/ns, 43.095 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 | 22.796 | 22.796 | 22.796 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060832 | 0.060832 | 0.060832 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32685 | 0.32685 | 0.32685 | 0.0 | 1.41 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5912 ave 5912 max 5912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536842 ave 536842 max 536842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536842 Ave neighs/atom = 134.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550069254785, Press = 0.8689768482888 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14894.502 -14894.502 -15065.725 -15065.725 331.24221 331.24221 68919.238 68919.238 839.14616 839.14616 42000 -14890.964 -14890.964 -15063.665 -15063.665 334.10118 334.10118 69024.857 69024.857 -1539.3828 -1539.3828 Loop time of 22.9719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.761 ns/day, 6.381 hours/ns, 43.531 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.535 | 22.535 | 22.535 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040969 | 0.040969 | 0.040969 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36688 | 0.36688 | 0.36688 | 0.0 | 1.60 Other | | 0.02934 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537282 ave 537282 max 537282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537282 Ave neighs/atom = 134.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.545604903636, Press = 0.0452881907366814 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14890.964 -14890.964 -15063.665 -15063.665 334.10118 334.10118 69024.857 69024.857 -1539.3828 -1539.3828 43000 -14893.647 -14893.647 -15069.858 -15069.858 340.89191 340.89191 68853.963 68853.963 2019.8951 2019.8951 Loop time of 22.5148 on 1 procs for 1000 steps with 4000 atoms Performance: 3.837 ns/day, 6.254 hours/ns, 44.415 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.089 | 22.089 | 22.089 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040813 | 0.040813 | 0.040813 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33475 | 0.33475 | 0.33475 | 0.0 | 1.49 Other | | 0.0504 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5942 ave 5942 max 5942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536790 ave 536790 max 536790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536790 Ave neighs/atom = 134.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.55421643782, Press = -0.0668083328897581 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14893.647 -14893.647 -15069.858 -15069.858 340.89191 340.89191 68853.963 68853.963 2019.8951 2019.8951 44000 -14893.872 -14893.872 -15063.285 -15063.285 327.74096 327.74096 69006.559 69006.559 -1107.5227 -1107.5227 Loop time of 22.2775 on 1 procs for 1000 steps with 4000 atoms Performance: 3.878 ns/day, 6.188 hours/ns, 44.888 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.834 | 21.834 | 21.834 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13687 | 0.13687 | 0.13687 | 0.0 | 0.61 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.28632 | 0.28632 | 0.28632 | 0.0 | 1.29 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537304 ave 537304 max 537304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537304 Ave neighs/atom = 134.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.512172505771, Press = 1.87191691973434 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14893.872 -14893.872 -15063.285 -15063.285 327.74096 327.74096 69006.559 69006.559 -1107.5227 -1107.5227 45000 -14892.984 -14892.984 -15068.121 -15068.121 338.81566 338.81566 68982.411 68982.411 -1024.8271 -1024.8271 Loop time of 23.0854 on 1 procs for 1000 steps with 4000 atoms Performance: 3.743 ns/day, 6.413 hours/ns, 43.317 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 | 22.578 | 22.578 | 22.578 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1205 | 0.1205 | 0.1205 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36623 | 0.36623 | 0.36623 | 0.0 | 1.59 Other | | 0.02023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5917 ave 5917 max 5917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536836 ave 536836 max 536836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536836 Ave neighs/atom = 134.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.485445265132, Press = -0.255501910211349 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14892.984 -14892.984 -15068.121 -15068.121 338.81566 338.81566 68982.411 68982.411 -1024.8271 -1024.8271 46000 -14895.935 -14895.935 -15068.376 -15068.376 333.59911 333.59911 68885.225 68885.225 1339.9422 1339.9422 Loop time of 21.5141 on 1 procs for 1000 steps with 4000 atoms Performance: 4.016 ns/day, 5.976 hours/ns, 46.481 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 | 21.146 | 21.146 | 21.146 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060768 | 0.060768 | 0.060768 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26702 | 0.26702 | 0.26702 | 0.0 | 1.24 Other | | 0.04023 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5960 ave 5960 max 5960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536986 ave 536986 max 536986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536986 Ave neighs/atom = 134.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439608016031, Press = 0.383147308422105 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14895.935 -14895.935 -15068.376 -15068.376 333.59911 333.59911 68885.225 68885.225 1339.9422 1339.9422 47000 -14894.294 -14894.294 -15064.085 -15064.085 328.47302 328.47302 69025.86 69025.86 -1755.4114 -1755.4114 Loop time of 19.3884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.577 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.023 | 19.023 | 19.023 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079869 | 0.079869 | 0.079869 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2652 | 0.2652 | 0.2652 | 0.0 | 1.37 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5916 ave 5916 max 5916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537130 ave 537130 max 537130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537130 Ave neighs/atom = 134.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408609580751, Press = 1.02199531152152 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14894.294 -14894.294 -15064.085 -15064.085 328.47302 328.47302 69025.86 69025.86 -1755.4114 -1755.4114 48000 -14893.565 -14893.565 -15064.675 -15064.675 331.02439 331.02439 68911.796 68911.796 1219.9566 1219.9566 Loop time of 21.0986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.095 ns/day, 5.861 hours/ns, 47.397 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.551 | 20.551 | 20.551 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36683 | 0.36683 | 0.36683 | 0.0 | 1.74 Other | | 0.08045 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5892 ave 5892 max 5892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536760 ave 536760 max 536760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536760 Ave neighs/atom = 134.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.434575444612, Press = -0.75831960566024 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -14893.565 -14893.565 -15064.675 -15064.675 331.02439 331.02439 68911.796 68911.796 1219.9566 1219.9566 49000 -14890.782 -14890.782 -15062.386 -15062.386 331.98037 331.98037 68959.366 68959.366 306.54913 306.54913 Loop time of 20.2602 on 1 procs for 1000 steps with 4000 atoms Performance: 4.265 ns/day, 5.628 hours/ns, 49.358 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.892 | 19.892 | 19.892 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060602 | 0.060602 | 0.060602 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28754 | 0.28754 | 0.28754 | 0.0 | 1.42 Other | | 0.02029 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5917 ave 5917 max 5917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537116 ave 537116 max 537116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537116 Ave neighs/atom = 134.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.456461984247, Press = 0.933494306640238 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -14890.782 -14890.782 -15062.386 -15062.386 331.98037 331.98037 68959.366 68959.366 306.54913 306.54913 50000 -14896.342 -14896.342 -15066.913 -15066.913 329.98111 329.98111 68891.151 68891.151 1416.9637 1416.9637 Loop time of 19.7617 on 1 procs for 1000 steps with 4000 atoms Performance: 4.372 ns/day, 5.489 hours/ns, 50.603 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.313 | 19.313 | 19.313 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10137 | 0.10137 | 0.10137 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30674 | 0.30674 | 0.30674 | 0.0 | 1.55 Other | | 0.04049 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536930 ave 536930 max 536930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536930 Ave neighs/atom = 134.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418484734533, Press = 1.24770596373968 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -14896.342 -14896.342 -15066.913 -15066.913 329.98111 329.98111 68891.151 68891.151 1416.9637 1416.9637 51000 -14894.318 -14894.318 -15065.917 -15065.917 331.96993 331.96993 68959.164 68959.164 -269.74839 -269.74839 Loop time of 20.8943 on 1 procs for 1000 steps with 4000 atoms Performance: 4.135 ns/day, 5.804 hours/ns, 47.860 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.482 | 20.482 | 20.482 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08173 | 0.08173 | 0.08173 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31 | 0.31 | 0.31 | 0.0 | 1.48 Other | | 0.02067 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5950 ave 5950 max 5950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537164 ave 537164 max 537164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537164 Ave neighs/atom = 134.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408366228545, Press = 0.427494830733665 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -14894.318 -14894.318 -15065.917 -15065.917 331.96993 331.96993 68959.164 68959.164 -269.74839 -269.74839 52000 -14890.719 -14890.719 -15064.242 -15064.242 335.69138 335.69138 68904.382 68904.382 1505.4152 1505.4152 Loop time of 19.1301 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.314 hours/ns, 52.274 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.792 | 18.792 | 18.792 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052053 | 0.052053 | 0.052053 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26583 | 0.26583 | 0.26583 | 0.0 | 1.39 Other | | 0.02043 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537156 ave 537156 max 537156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537156 Ave neighs/atom = 134.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404952469144, Press = 0.162116257966699 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -14890.719 -14890.719 -15064.242 -15064.242 335.69138 335.69138 68904.382 68904.382 1505.4152 1505.4152 53000 -14895.159 -14895.159 -15064.208 -15064.208 327.03591 327.03591 68967.447 68967.447 -234.48359 -234.48359 Loop time of 17.3382 on 1 procs for 1000 steps with 4000 atoms Performance: 4.983 ns/day, 4.816 hours/ns, 57.676 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.972 | 16.972 | 16.972 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080768 | 0.080768 | 0.080768 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26518 | 0.26518 | 0.26518 | 0.0 | 1.53 Other | | 0.02033 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5934 ave 5934 max 5934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537154 ave 537154 max 537154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537154 Ave neighs/atom = 134.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411245114538, Press = 1.13341841206732 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -14895.159 -14895.159 -15064.208 -15064.208 327.03591 327.03591 68967.447 68967.447 -234.48359 -234.48359 54000 -14889.883 -14889.883 -15065.974 -15065.974 340.66002 340.66002 68960.873 68960.873 -180.88563 -180.88563 Loop time of 16.9591 on 1 procs for 1000 steps with 4000 atoms Performance: 5.095 ns/day, 4.711 hours/ns, 58.965 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.614 | 16.614 | 16.614 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040658 | 0.040658 | 0.040658 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28446 | 0.28446 | 0.28446 | 0.0 | 1.68 Other | | 0.02013 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537082 ave 537082 max 537082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537082 Ave neighs/atom = 134.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393252088412, Press = 0.295780552992646 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -14889.883 -14889.883 -15065.974 -15065.974 340.66002 340.66002 68960.873 68960.873 -180.88563 -180.88563 55000 -14892.938 -14892.938 -15065.628 -15065.628 334.07991 334.07991 68998.767 68998.767 -1155.3023 -1155.3023 Loop time of 17.984 on 1 procs for 1000 steps with 4000 atoms Performance: 4.804 ns/day, 4.996 hours/ns, 55.605 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.738 | 17.738 | 17.738 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040766 | 0.040766 | 0.040766 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18508 | 0.18508 | 0.18508 | 0.0 | 1.03 Other | | 0.02012 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537046 ave 537046 max 537046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537046 Ave neighs/atom = 134.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401708248053, Press = 0.717739973953337 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -14892.938 -14892.938 -15065.628 -15065.628 334.07991 334.07991 68998.767 68998.767 -1155.3023 -1155.3023 56000 -14893.269 -14893.269 -15064.505 -15064.505 331.26755 331.26755 68952.605 68952.605 141.27154 141.27154 Loop time of 17.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 4.949 ns/day, 4.850 hours/ns, 57.275 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.115 | 17.115 | 17.115 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040451 | 0.040451 | 0.040451 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28393 | 0.28393 | 0.28393 | 0.0 | 1.63 Other | | 0.0202 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5918 ave 5918 max 5918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537028 ave 537028 max 537028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537028 Ave neighs/atom = 134.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376780421034, Press = 0.371346002242559 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -14893.269 -14893.269 -15064.505 -15064.505 331.26755 331.26755 68952.605 68952.605 141.27154 141.27154 57000 -14894.314 -14894.314 -15065.517 -15065.517 331.20363 331.20363 68803.603 68803.603 3809.7391 3809.7391 Loop time of 15.5488 on 1 procs for 1000 steps with 4000 atoms Performance: 5.557 ns/day, 4.319 hours/ns, 64.314 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.263 | 15.263 | 15.263 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04041 | 0.04041 | 0.04041 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20481 | 0.20481 | 0.20481 | 0.0 | 1.32 Other | | 0.04018 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5912 ave 5912 max 5912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537066 ave 537066 max 537066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537066 Ave neighs/atom = 134.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.370436711109, Press = -0.0356473302095719 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -14894.314 -14894.314 -15065.517 -15065.517 331.20363 331.20363 68803.603 68803.603 3809.7391 3809.7391 58000 -14889.189 -14889.189 -15063.276 -15063.276 336.78349 336.78349 69000.224 69000.224 -861.3482 -861.3482 Loop time of 21.7967 on 1 procs for 1000 steps with 4000 atoms Performance: 3.964 ns/day, 6.055 hours/ns, 45.878 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.419 | 21.419 | 21.419 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080824 | 0.080824 | 0.080824 | 0.0 | 0.37 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.25655 | 0.25655 | 0.25655 | 0.0 | 1.18 Other | | 0.04057 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537518 ave 537518 max 537518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537518 Ave neighs/atom = 134.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410136106254, Press = 0.659102279303849 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -14889.189 -14889.189 -15063.276 -15063.276 336.78349 336.78349 69000.224 69000.224 -861.3482 -861.3482 59000 -14896.759 -14896.759 -15066.462 -15066.462 328.30157 328.30157 68980.757 68980.757 -820.76695 -820.76695 Loop time of 22.6472 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.156 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.183 | 22.183 | 22.183 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3228 | 0.3228 | 0.3228 | 0.0 | 1.43 Other | | 0.04022 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537032 ave 537032 max 537032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537032 Ave neighs/atom = 134.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411346493477, Press = 0.464168406707825 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -14896.759 -14896.759 -15066.462 -15066.462 328.30157 328.30157 68980.757 68980.757 -820.76695 -820.76695 60000 -14888.909 -14888.909 -15066.213 -15066.213 343.00602 343.00602 68919.319 68919.319 816.10634 816.10634 Loop time of 22.6851 on 1 procs for 1000 steps with 4000 atoms Performance: 3.809 ns/day, 6.301 hours/ns, 44.082 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.279 | 22.279 | 22.279 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080476 | 0.080476 | 0.080476 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28541 | 0.28541 | 0.28541 | 0.0 | 1.26 Other | | 0.04024 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945 ave 5945 max 5945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537048 ave 537048 max 537048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537048 Ave neighs/atom = 134.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43307849275, Press = 0.203852116236118 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -14888.909 -14888.909 -15066.213 -15066.213 343.00602 343.00602 68919.319 68919.319 816.10634 816.10634 61000 -14898.641 -14898.641 -15065.358 -15065.358 322.52423 322.52423 68961.89 68961.89 -330.74774 -330.74774 Loop time of 21.3544 on 1 procs for 1000 steps with 4000 atoms Performance: 4.046 ns/day, 5.932 hours/ns, 46.829 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 | 20.889 | 20.889 | 20.889 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.57 Output | 0.016551 | 0.016551 | 0.016551 | 0.0 | 0.08 Modify | 0.26645 | 0.26645 | 0.26645 | 0.0 | 1.25 Other | | 0.06055 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537098 ave 537098 max 537098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537098 Ave neighs/atom = 134.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418344488846, Press = 0.508487344739367 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -14898.641 -14898.641 -15065.358 -15065.358 322.52423 322.52423 68961.89 68961.89 -330.74774 -330.74774 62000 -14892.671 -14892.671 -15063.432 -15063.432 330.3482 330.3482 68995.6 68995.6 -738.20359 -738.20359 Loop time of 21.8062 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.057 hours/ns, 45.859 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.399 | 21.399 | 21.399 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.285 | 0.285 | 0.285 | 0.0 | 1.31 Other | | 0.02014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536960 ave 536960 max 536960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536960 Ave neighs/atom = 134.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397867967885, Press = 0.861715454335592 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -14892.671 -14892.671 -15063.432 -15063.432 330.3482 330.3482 68995.6 68995.6 -738.20359 -738.20359 63000 -14895.37 -14895.37 -15066.937 -15066.937 331.90802 331.90802 68965.353 68965.353 -482.49604 -482.49604 Loop time of 21.8907 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.681 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.374 | 21.374 | 21.374 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090811 | 0.090811 | 0.090811 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38594 | 0.38594 | 0.38594 | 0.0 | 1.76 Other | | 0.04024 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5934 ave 5934 max 5934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536854 ave 536854 max 536854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536854 Ave neighs/atom = 134.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.417698950005, Press = 0.431270232738233 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -14895.37 -14895.37 -15066.937 -15066.937 331.90802 331.90802 68965.353 68965.353 -482.49604 -482.49604 64000 -14897.705 -14897.705 -15069.925 -15069.925 333.17149 333.17149 68896.493 68896.493 787.95986 787.95986 Loop time of 20.0843 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.790 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.737 | 19.737 | 19.737 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053137 | 0.053137 | 0.053137 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27429 | 0.27429 | 0.27429 | 0.0 | 1.37 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536928 ave 536928 max 536928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536928 Ave neighs/atom = 134.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403794505118, Press = 0.614960922114477 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -14897.705 -14897.705 -15069.925 -15069.925 333.17149 333.17149 68896.493 68896.493 787.95986 787.95986 65000 -14895.414 -14895.414 -15068.71 -15068.71 335.25314 335.25314 68984.271 68984.271 -1308.3576 -1308.3576 Loop time of 18.0441 on 1 procs for 1000 steps with 4000 atoms Performance: 4.788 ns/day, 5.012 hours/ns, 55.420 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.669 | 17.669 | 17.669 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060261 | 0.060261 | 0.060261 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25455 | 0.25455 | 0.25455 | 0.0 | 1.41 Other | | 0.0605 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5933 ave 5933 max 5933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537138 ave 537138 max 537138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537138 Ave neighs/atom = 134.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399243305047, Press = 0.677273755747097 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -14895.414 -14895.414 -15068.71 -15068.71 335.25314 335.25314 68984.271 68984.271 -1308.3576 -1308.3576 66000 -14893.523 -14893.523 -15064.157 -15064.157 330.10355 330.10355 68967.505 68967.505 -136.14845 -136.14845 Loop time of 19.3844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.457 ns/day, 5.385 hours/ns, 51.588 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.009 | 19.009 | 19.009 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060257 | 0.060257 | 0.060257 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25469 | 0.25469 | 0.25469 | 0.0 | 1.31 Other | | 0.06014 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536884 ave 536884 max 536884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536884 Ave neighs/atom = 134.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41902833161, Press = 0.06283220526196 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -14893.523 -14893.523 -15064.157 -15064.157 330.10355 330.10355 68967.505 68967.505 -136.14845 -136.14845 67000 -14892.26 -14892.26 -15064.194 -15064.194 332.61807 332.61807 68914.595 68914.595 1191.6092 1191.6092 Loop time of 17.5544 on 1 procs for 1000 steps with 4000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.966 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.229 | 17.229 | 17.229 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040591 | 0.040591 | 0.040591 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.24471 | 0.24471 | 0.24471 | 0.0 | 1.39 Other | | 0.04033 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537032 ave 537032 max 537032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537032 Ave neighs/atom = 134.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429350862333, Press = 1.04760400289963 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -14892.26 -14892.26 -15064.194 -15064.194 332.61807 332.61807 68914.595 68914.595 1191.6092 1191.6092 68000 -14890.379 -14890.379 -15064.805 -15064.805 337.43792 337.43792 68972.806 68972.806 -374.49768 -374.49768 Loop time of 18.7537 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.323 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.328 | 18.328 | 18.328 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24535 | 0.24535 | 0.24535 | 0.0 | 1.31 Other | | 0.08024 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537056 ave 537056 max 537056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537056 Ave neighs/atom = 134.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450666302035, Press = 0.342586112535896 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -14890.379 -14890.379 -15064.805 -15064.805 337.43792 337.43792 68972.806 68972.806 -374.49768 -374.49768 69000 -14890.418 -14890.418 -15062.667 -15062.667 333.22622 333.22622 68989.436 68989.436 -496.06489 -496.06489 Loop time of 25.0117 on 1 procs for 1000 steps with 4000 atoms Performance: 3.454 ns/day, 6.948 hours/ns, 39.981 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.506 | 24.506 | 24.506 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29602 | 0.29602 | 0.29602 | 0.0 | 1.18 Other | | 0.06007 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537076 ave 537076 max 537076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537076 Ave neighs/atom = 134.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.449000572748, Press = 0.293447507282537 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -14890.418 -14890.418 -15062.667 -15062.667 333.22622 333.22622 68989.436 68989.436 -496.06489 -496.06489 70000 -14891.461 -14891.461 -15065.778 -15065.778 337.22748 337.22748 69018.488 69018.488 -1618.7721 -1618.7721 Loop time of 25.7327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.358 ns/day, 7.148 hours/ns, 38.861 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.155 | 25.155 | 25.155 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1852 | 0.1852 | 0.1852 | 0.0 | 0.72 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37227 | 0.37227 | 0.37227 | 0.0 | 1.45 Other | | 0.01989 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5944 ave 5944 max 5944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536970 ave 536970 max 536970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536970 Ave neighs/atom = 134.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465777442618, Press = 0.118243385359409 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -14891.461 -14891.461 -15065.778 -15065.778 337.22748 337.22748 69018.488 69018.488 -1618.7721 -1618.7721 71000 -14891.471 -14891.471 -15062.389 -15062.389 330.65141 330.65141 68944.593 68944.593 647.47836 647.47836 Loop time of 25.8955 on 1 procs for 1000 steps with 4000 atoms Performance: 3.336 ns/day, 7.193 hours/ns, 38.617 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.462 | 25.462 | 25.462 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089993 | 0.089993 | 0.089993 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30307 | 0.30307 | 0.30307 | 0.0 | 1.17 Other | | 0.04017 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5942 ave 5942 max 5942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536894 ave 536894 max 536894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536894 Ave neighs/atom = 134.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.460654393314, Press = 0.141762670594824 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -14891.471 -14891.471 -15062.389 -15062.389 330.65141 330.65141 68944.593 68944.593 647.47836 647.47836 72000 -14892.917 -14892.917 -15064.31 -15064.31 331.57102 331.57102 68899.031 68899.031 1586.1424 1586.1424 Loop time of 25.2981 on 1 procs for 1000 steps with 4000 atoms Performance: 3.415 ns/day, 7.027 hours/ns, 39.529 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.856 | 24.856 | 24.856 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059623 | 0.059623 | 0.059623 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36278 | 0.36278 | 0.36278 | 0.0 | 1.43 Other | | 0.0199 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5927 ave 5927 max 5927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536960 ave 536960 max 536960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536960 Ave neighs/atom = 134.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454968812041, Press = 0.894452532877053 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -14892.917 -14892.917 -15064.31 -15064.31 331.57102 331.57102 68899.031 68899.031 1586.1424 1586.1424 73000 -14892.735 -14892.735 -15066.816 -15066.816 336.76995 336.76995 68922.547 68922.547 562.52669 562.52669 Loop time of 23.5048 on 1 procs for 1000 steps with 4000 atoms Performance: 3.676 ns/day, 6.529 hours/ns, 42.544 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.789 | 22.789 | 22.789 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21977 | 0.21977 | 0.21977 | 0.0 | 0.94 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41642 | 0.41642 | 0.41642 | 0.0 | 1.77 Other | | 0.08002 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5919 ave 5919 max 5919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537044 ave 537044 max 537044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537044 Ave neighs/atom = 134.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.458082937104, Press = 0.294814279659952 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -14892.735 -14892.735 -15066.816 -15066.816 336.76995 336.76995 68922.547 68922.547 562.52669 562.52669 74000 -14891.738 -14891.738 -15063.769 -15063.769 332.80588 332.80588 68968.057 68968.057 -175.74491 -175.74491 Loop time of 24.0604 on 1 procs for 1000 steps with 4000 atoms Performance: 3.591 ns/day, 6.683 hours/ns, 41.562 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.63 | 23.63 | 23.63 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059261 | 0.059261 | 0.059261 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35163 | 0.35163 | 0.35163 | 0.0 | 1.46 Other | | 0.01973 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537078 ave 537078 max 537078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537078 Ave neighs/atom = 134.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465197224832, Press = 0.509783655256635 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -14891.738 -14891.738 -15063.769 -15063.769 332.80588 332.80588 68968.057 68968.057 -175.74491 -175.74491 75000 -14893.056 -14893.056 -15068.065 -15068.065 338.56822 338.56822 68860.196 68860.196 2036.0558 2036.0558 Loop time of 23.3002 on 1 procs for 1000 steps with 4000 atoms Performance: 3.708 ns/day, 6.472 hours/ns, 42.918 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.808 | 22.808 | 22.808 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059621 | 0.059621 | 0.059621 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41228 | 0.41228 | 0.41228 | 0.0 | 1.77 Other | | 0.01989 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537016 ave 537016 max 537016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537016 Ave neighs/atom = 134.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453847290415, Press = 0.7705856600009 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -14893.056 -14893.056 -15068.065 -15068.065 338.56822 338.56822 68860.196 68860.196 2036.0558 2036.0558 76000 -14895.04 -14895.04 -15068.633 -15068.633 335.82637 335.82637 68972.212 68972.212 -846.66349 -846.66349 Loop time of 22.8358 on 1 procs for 1000 steps with 4000 atoms Performance: 3.784 ns/day, 6.343 hours/ns, 43.791 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 | 22.413 | 22.413 | 22.413 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059663 | 0.059663 | 0.059663 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34274 | 0.34274 | 0.34274 | 0.0 | 1.50 Other | | 0.01997 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537314 ave 537314 max 537314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537314 Ave neighs/atom = 134.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431714999805, Press = 0.382841811257629 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -14895.04 -14895.04 -15068.633 -15068.633 335.82637 335.82637 68972.212 68972.212 -846.66349 -846.66349 77000 -14889.968 -14889.968 -15064.135 -15064.135 336.93763 336.93763 68985.094 68985.094 -628.12408 -628.12408 Loop time of 22.8135 on 1 procs for 1000 steps with 4000 atoms Performance: 3.787 ns/day, 6.337 hours/ns, 43.834 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 | 22.351 | 22.351 | 22.351 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07971 | 0.07971 | 0.07971 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30265 | 0.30265 | 0.30265 | 0.0 | 1.33 Other | | 0.07997 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5926 ave 5926 max 5926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537056 ave 537056 max 537056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537056 Ave neighs/atom = 134.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.438910121793, Press = 0.0469854557525489 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -14889.968 -14889.968 -15064.135 -15064.135 336.93763 336.93763 68985.094 68985.094 -628.12408 -628.12408 78000 -14894.273 -14894.273 -15067.996 -15067.996 336.07913 336.07913 68870.006 68870.006 1799.332 1799.332 Loop time of 19.8174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.360 ns/day, 5.505 hours/ns, 50.461 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.477 | 19.477 | 19.477 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039132 | 0.039132 | 0.039132 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28181 | 0.28181 | 0.28181 | 0.0 | 1.42 Other | | 0.01978 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5909 ave 5909 max 5909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537150 ave 537150 max 537150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537150 Ave neighs/atom = 134.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440606911275, Press = 0.693588954000662 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -14894.273 -14894.273 -15067.996 -15067.996 336.07913 336.07913 68870.006 68870.006 1799.332 1799.332 79000 -14900.489 -14900.489 -15069.303 -15069.303 326.58256 326.58256 68961.323 68961.323 -794.6238 -794.6238 Loop time of 19.4892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.310 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.056 | 19.056 | 19.056 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081475 | 0.081475 | 0.081475 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33152 | 0.33152 | 0.33152 | 0.0 | 1.70 Other | | 0.01972 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5953 ave 5953 max 5953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537292 ave 537292 max 537292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537292 Ave neighs/atom = 134.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433679321384, Press = 0.0635506505806405 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -14900.489 -14900.489 -15069.303 -15069.303 326.58256 326.58256 68961.323 68961.323 -794.6238 -794.6238 80000 -14889.07 -14889.07 -15061.997 -15061.997 334.5387 334.5387 69012.897 69012.897 -994.99614 -994.99614 Loop time of 18.3068 on 1 procs for 1000 steps with 4000 atoms Performance: 4.720 ns/day, 5.085 hours/ns, 54.624 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.928 | 17.928 | 17.928 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098814 | 0.098814 | 0.098814 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26051 | 0.26051 | 0.26051 | 0.0 | 1.42 Other | | 0.01964 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537136 ave 537136 max 537136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537136 Ave neighs/atom = 134.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428887041489, Press = -0.116695131576327 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -14889.07 -14889.07 -15061.997 -15061.997 334.5387 334.5387 69012.897 69012.897 -994.99614 -994.99614 81000 -14897.268 -14897.268 -15066.494 -15066.494 327.37783 327.37783 68938.756 68938.756 171.00939 171.00939 Loop time of 21.3998 on 1 procs for 1000 steps with 4000 atoms Performance: 4.037 ns/day, 5.944 hours/ns, 46.729 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.101 | 21.101 | 21.101 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039296 | 0.039296 | 0.039296 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23961 | 0.23961 | 0.23961 | 0.0 | 1.12 Other | | 0.01955 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945 ave 5945 max 5945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536904 ave 536904 max 536904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536904 Ave neighs/atom = 134.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420971381238, Press = 0.748929336066331 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -14897.268 -14897.268 -15066.494 -15066.494 327.37783 327.37783 68938.756 68938.756 171.00939 171.00939 82000 -14889.982 -14889.982 -15066.129 -15066.129 340.76727 340.76727 68981.366 68981.366 -783.501 -783.501 Loop time of 19.7202 on 1 procs for 1000 steps with 4000 atoms Performance: 4.381 ns/day, 5.478 hours/ns, 50.709 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.344 | 19.344 | 19.344 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079392 | 0.079392 | 0.079392 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27705 | 0.27705 | 0.27705 | 0.0 | 1.40 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537088 ave 537088 max 537088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537088 Ave neighs/atom = 134.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443053463251, Press = 0.339183527983916 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -14889.982 -14889.982 -15066.129 -15066.129 340.76727 340.76727 68981.366 68981.366 -783.501 -783.501 83000 -14893.341 -14893.341 -15066.279 -15066.279 334.56106 334.56106 68955.258 68955.258 -122.62556 -122.62556 Loop time of 17.5632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.937 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.294 | 17.294 | 17.294 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059578 | 0.059578 | 0.059578 | 0.0 | 0.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.15952 | 0.15952 | 0.15952 | 0.0 | 0.91 Other | | 0.04975 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5917 ave 5917 max 5917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537020 ave 537020 max 537020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537020 Ave neighs/atom = 134.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.438407381728, Press = 0.158777708158276 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -14893.341 -14893.341 -15066.279 -15066.279 334.56106 334.56106 68955.258 68955.258 -122.62556 -122.62556 84000 -14896.141 -14896.141 -15063.42 -15063.42 323.61379 323.61379 69030.328 69030.328 -1790.1718 -1790.1718 Loop time of 18.1673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.044 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.767 | 17.767 | 17.767 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039549 | 0.039549 | 0.039549 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32099 | 0.32099 | 0.32099 | 0.0 | 1.77 Other | | 0.03962 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5950 ave 5950 max 5950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537176 ave 537176 max 537176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537176 Ave neighs/atom = 134.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437319812832, Press = 0.184211361701339 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -14896.141 -14896.141 -15063.42 -15063.42 323.61379 323.61379 69030.328 69030.328 -1790.1718 -1790.1718 85000 -14894.041 -14894.041 -15068.248 -15068.248 337.01604 337.01604 68898.183 68898.183 1076.3819 1076.3819 Loop time of 16.9676 on 1 procs for 1000 steps with 4000 atoms Performance: 5.092 ns/day, 4.713 hours/ns, 58.936 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.585 | 16.585 | 16.585 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26256 | 0.26256 | 0.26256 | 0.0 | 1.55 Other | | 0.01978 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536780 ave 536780 max 536780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536780 Ave neighs/atom = 134.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421650962475, Press = 0.0934854193941068 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -14894.041 -14894.041 -15068.248 -15068.248 337.01604 337.01604 68898.183 68898.183 1076.3819 1076.3819 86000 -14891.96 -14891.96 -15060.995 -15060.995 327.0088 327.0088 68957.553 68957.553 442.05876 442.05876 Loop time of 22.3989 on 1 procs for 1000 steps with 4000 atoms Performance: 3.857 ns/day, 6.222 hours/ns, 44.645 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 | 22.021 | 22.021 | 22.021 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058699 | 0.058699 | 0.058699 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27941 | 0.27941 | 0.27941 | 0.0 | 1.25 Other | | 0.03974 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5919 ave 5919 max 5919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537166 ave 537166 max 537166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537166 Ave neighs/atom = 134.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429687836896, Press = 0.562133509243184 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -14891.96 -14891.96 -15060.995 -15060.995 327.0088 327.0088 68957.553 68957.553 442.05876 442.05876 87000 -14894.676 -14894.676 -15065.404 -15065.404 330.28602 330.28602 69015.762 69015.762 -1651.7106 -1651.7106 Loop time of 22.5973 on 1 procs for 1000 steps with 4000 atoms Performance: 3.823 ns/day, 6.277 hours/ns, 44.253 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 | 22.118 | 22.118 | 22.118 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058629 | 0.058629 | 0.058629 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38072 | 0.38072 | 0.38072 | 0.0 | 1.68 Other | | 0.03976 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537032 ave 537032 max 537032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537032 Ave neighs/atom = 134.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40876038486, Press = 0.157751085991264 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -14894.676 -14894.676 -15065.404 -15065.404 330.28602 330.28602 69015.762 69015.762 -1651.7106 -1651.7106 88000 -14896.632 -14896.632 -15065.478 -15065.478 326.64268 326.64268 68872.071 68872.071 2044.5046 2044.5046 Loop time of 22.4501 on 1 procs for 1000 steps with 4000 atoms Performance: 3.849 ns/day, 6.236 hours/ns, 44.543 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 | 21.952 | 21.952 | 21.952 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038503 | 0.038503 | 0.038503 | 0.0 | 0.17 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.41969 | 0.41969 | 0.41969 | 0.0 | 1.87 Other | | 0.03966 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5908 ave 5908 max 5908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536848 ave 536848 max 536848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536848 Ave neighs/atom = 134.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.414177701926, Press = 0.0321452896279082 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -14896.632 -14896.632 -15065.478 -15065.478 326.64268 326.64268 68872.071 68872.071 2044.5046 2044.5046 89000 -14895.132 -14895.132 -15067.332 -15067.332 333.13158 333.13158 68955.629 68955.629 -326.35265 -326.35265 Loop time of 22.307 on 1 procs for 1000 steps with 4000 atoms Performance: 3.873 ns/day, 6.196 hours/ns, 44.829 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 | 21.79 | 21.79 | 21.79 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35876 | 0.35876 | 0.35876 | 0.0 | 1.61 Other | | 0.03949 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5950 ave 5950 max 5950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537190 ave 537190 max 537190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537190 Ave neighs/atom = 134.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409469799831, Press = 0.260530760713967 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -14895.132 -14895.132 -15067.332 -15067.332 333.13158 333.13158 68955.629 68955.629 -326.35265 -326.35265 90000 -14889.966 -14889.966 -15064.39 -15064.39 337.43354 337.43354 68943.095 68943.095 484.51517 484.51517 Loop time of 22.2045 on 1 procs for 1000 steps with 4000 atoms Performance: 3.891 ns/day, 6.168 hours/ns, 45.036 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 | 21.768 | 21.768 | 21.768 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11858 | 0.11858 | 0.11858 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29802 | 0.29802 | 0.29802 | 0.0 | 1.34 Other | | 0.01951 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537014 ave 537014 max 537014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537014 Ave neighs/atom = 134.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399796352521, Press = -0.0552033417592767 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -14889.966 -14889.966 -15064.39 -15064.39 337.43354 337.43354 68943.095 68943.095 484.51517 484.51517 91000 -14894.42 -14894.42 -15068.956 -15068.956 337.65239 337.65239 68909.348 68909.348 689.90124 689.90124 Loop time of 22.3543 on 1 procs for 1000 steps with 4000 atoms Performance: 3.865 ns/day, 6.210 hours/ns, 44.734 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 | 21.836 | 21.836 | 21.836 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078595 | 0.078595 | 0.078595 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41964 | 0.41964 | 0.41964 | 0.0 | 1.88 Other | | 0.0196 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537018 ave 537018 max 537018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537018 Ave neighs/atom = 134.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373208490832, Press = 0.125162485567699 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -14894.42 -14894.42 -15068.956 -15068.956 337.65239 337.65239 68909.348 68909.348 689.90124 689.90124 92000 -14893.78 -14893.78 -15065.419 -15065.419 332.04875 332.04875 68907.551 68907.551 1188.3987 1188.3987 Loop time of 22.3967 on 1 procs for 1000 steps with 4000 atoms Performance: 3.858 ns/day, 6.221 hours/ns, 44.650 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 | 21.959 | 21.959 | 21.959 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078663 | 0.078663 | 0.078663 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33914 | 0.33914 | 0.33914 | 0.0 | 1.51 Other | | 0.01955 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537268 ave 537268 max 537268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537268 Ave neighs/atom = 134.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376433940135, Press = 0.358799314883912 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -14893.78 -14893.78 -15065.419 -15065.419 332.04875 332.04875 68907.551 68907.551 1188.3987 1188.3987 93000 -14894.036 -14894.036 -15065.953 -15065.953 332.58406 332.58406 69046.989 69046.989 -2537.8608 -2537.8608 Loop time of 22.2844 on 1 procs for 1000 steps with 4000 atoms Performance: 3.877 ns/day, 6.190 hours/ns, 44.874 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 | 21.767 | 21.767 | 21.767 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05899 | 0.05899 | 0.05899 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37862 | 0.37862 | 0.37862 | 0.0 | 1.70 Other | | 0.07965 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537188 ave 537188 max 537188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537188 Ave neighs/atom = 134.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376093783494, Press = 0.151044048691762 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -14894.036 -14894.036 -15065.953 -15065.953 332.58406 332.58406 69046.989 69046.989 -2537.8608 -2537.8608 94000 -14894.916 -14894.916 -15066.522 -15066.522 331.98244 331.98244 68917.093 68917.093 811.75301 811.75301 Loop time of 22.2351 on 1 procs for 1000 steps with 4000 atoms Performance: 3.886 ns/day, 6.176 hours/ns, 44.974 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 | 21.759 | 21.759 | 21.759 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15854 | 0.15854 | 0.15854 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29764 | 0.29764 | 0.29764 | 0.0 | 1.34 Other | | 0.01948 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5926 ave 5926 max 5926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536784 ave 536784 max 536784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536784 Ave neighs/atom = 134.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393252737279, Press = 0.308873307915862 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -14894.916 -14894.916 -15066.522 -15066.522 331.98244 331.98244 68917.093 68917.093 811.75301 811.75301 95000 -14897.081 -14897.081 -15066.432 -15066.432 327.62154 327.62154 68980.699 68980.699 -935.506 -935.506 Loop time of 22.3683 on 1 procs for 1000 steps with 4000 atoms Performance: 3.863 ns/day, 6.213 hours/ns, 44.706 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 | 21.952 | 21.952 | 21.952 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058478 | 0.058478 | 0.058478 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33886 | 0.33886 | 0.33886 | 0.0 | 1.51 Other | | 0.01936 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537250 ave 537250 max 537250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537250 Ave neighs/atom = 134.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368243978851, Press = 0.221371432480787 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -14897.081 -14897.081 -15066.432 -15066.432 327.62154 327.62154 68980.699 68980.699 -935.506 -935.506 96000 -14887.202 -14887.202 -15063.929 -15063.929 341.88904 341.88904 68983.334 68983.334 -442.91812 -442.91812 Loop time of 22.3762 on 1 procs for 1000 steps with 4000 atoms Performance: 3.861 ns/day, 6.216 hours/ns, 44.690 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 | 21.959 | 21.959 | 21.959 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11879 | 0.11879 | 0.11879 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27869 | 0.27869 | 0.27869 | 0.0 | 1.25 Other | | 0.01949 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5954 ave 5954 max 5954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537004 ave 537004 max 537004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537004 Ave neighs/atom = 134.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369357850883, Press = 0.206804141224479 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -14887.202 -14887.202 -15063.929 -15063.929 341.88904 341.88904 68983.334 68983.334 -442.91812 -442.91812 97000 -14894.259 -14894.259 -15064.153 -15064.153 328.67097 328.67097 68903.954 68903.954 1442.3106 1442.3106 Loop time of 22.3369 on 1 procs for 1000 steps with 4000 atoms Performance: 3.868 ns/day, 6.205 hours/ns, 44.769 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 | 21.8 | 21.8 | 21.8 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13885 | 0.13885 | 0.13885 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33846 | 0.33846 | 0.33846 | 0.0 | 1.52 Other | | 0.05955 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5933 ave 5933 max 5933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536918 ave 536918 max 536918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536918 Ave neighs/atom = 134.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.372806970545, Press = 0.305825475406873 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -14894.259 -14894.259 -15064.153 -15064.153 328.67097 328.67097 68903.954 68903.954 1442.3106 1442.3106 98000 -14901.333 -14901.333 -15070.489 -15070.489 327.24489 327.24489 68920.32 68920.32 60.886666 60.886666 Loop time of 22.6437 on 1 procs for 1000 steps with 4000 atoms Performance: 3.816 ns/day, 6.290 hours/ns, 44.162 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 | 22.327 | 22.327 | 22.327 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038475 | 0.038475 | 0.038475 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25905 | 0.25905 | 0.25905 | 0.0 | 1.14 Other | | 0.01962 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5918 ave 5918 max 5918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537026 ave 537026 max 537026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537026 Ave neighs/atom = 134.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37104274391, Press = 0.32871159552115 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -14901.333 -14901.333 -15070.489 -15070.489 327.24489 327.24489 68920.32 68920.32 60.886666 60.886666 99000 -14891.756 -14891.756 -15063.367 -15063.367 331.99412 331.99412 69026.925 69026.925 -1608.5057 -1608.5057 Loop time of 22.3186 on 1 procs for 1000 steps with 4000 atoms Performance: 3.871 ns/day, 6.200 hours/ns, 44.806 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 | 21.922 | 21.922 | 21.922 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098389 | 0.098389 | 0.098389 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27827 | 0.27827 | 0.27827 | 0.0 | 1.25 Other | | 0.01945 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5908 ave 5908 max 5908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537114 ave 537114 max 537114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537114 Ave neighs/atom = 134.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.357055554852, Press = 0.177634754311061 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -14891.756 -14891.756 -15063.367 -15063.367 331.99412 331.99412 69026.925 69026.925 -1608.5057 -1608.5057 100000 -14888.021 -14888.021 -15058.999 -15058.999 330.76686 330.76686 68993.289 68993.289 -160.53296 -160.53296 Loop time of 22.4535 on 1 procs for 1000 steps with 4000 atoms Performance: 3.848 ns/day, 6.237 hours/ns, 44.537 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 | 22.117 | 22.117 | 22.117 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058606 | 0.058606 | 0.058606 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25841 | 0.25841 | 0.25841 | 0.0 | 1.15 Other | | 0.01961 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536846 ave 536846 max 536846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536846 Ave neighs/atom = 134.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375169797076, Press = -0.325110225083492 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -14888.021 -14888.021 -15058.999 -15058.999 330.76686 330.76686 68993.289 68993.289 -160.53296 -160.53296 101000 -14892.992 -14892.992 -15064.769 -15064.769 332.31261 332.31261 68919.957 68919.957 877.69168 877.69168 Loop time of 21.8794 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.705 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 | 21.302 | 21.302 | 21.302 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11893 | 0.11893 | 0.11893 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43907 | 0.43907 | 0.43907 | 0.0 | 2.01 Other | | 0.01952 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5949 ave 5949 max 5949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536794 ave 536794 max 536794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536794 Ave neighs/atom = 134.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383995174844, Press = 0.328632420760144 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -14892.992 -14892.992 -15064.769 -15064.769 332.31261 332.31261 68919.957 68919.957 877.69168 877.69168 102000 -14892.849 -14892.849 -15066.101 -15066.101 335.16731 335.16731 69014.93 69014.93 -1631.9922 -1631.9922 Loop time of 21.5052 on 1 procs for 1000 steps with 4000 atoms Performance: 4.018 ns/day, 5.974 hours/ns, 46.500 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.069 | 21.069 | 21.069 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0784 | 0.0784 | 0.0784 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27826 | 0.27826 | 0.27826 | 0.0 | 1.29 Other | | 0.07962 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537162 ave 537162 max 537162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537162 Ave neighs/atom = 134.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382426578958, Press = 0.487723610865187 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -14892.849 -14892.849 -15066.101 -15066.101 335.16731 335.16731 69014.93 69014.93 -1631.9922 -1631.9922 103000 -14893.963 -14893.963 -15065.426 -15065.426 331.70741 331.70741 68945.38 68945.38 229.56304 229.56304 Loop time of 22.1844 on 1 procs for 1000 steps with 4000 atoms Performance: 3.895 ns/day, 6.162 hours/ns, 45.077 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 | 21.59 | 21.59 | 21.59 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078402 | 0.078402 | 0.078402 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47673 | 0.47673 | 0.47673 | 0.0 | 2.15 Other | | 0.03943 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536972 ave 536972 max 536972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536972 Ave neighs/atom = 134.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397461895195, Press = 0.0895305980110611 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -14893.963 -14893.963 -15065.426 -15065.426 331.70741 331.70741 68945.38 68945.38 229.56304 229.56304 104000 -14893.66 -14893.66 -15065.321 -15065.321 332.08952 332.08952 68917.28 68917.28 937.60477 937.60477 Loop time of 19.1837 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.128 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.886 | 18.886 | 18.886 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058804 | 0.058804 | 0.058804 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21954 | 0.21954 | 0.21954 | 0.0 | 1.14 Other | | 0.0196 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5937 ave 5937 max 5937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536960 ave 536960 max 536960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536960 Ave neighs/atom = 134.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.400853703086, Press = 0.163974434217929 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -14893.66 -14893.66 -15065.321 -15065.321 332.08952 332.08952 68917.28 68917.28 937.60477 937.60477 105000 -14891.458 -14891.458 -15065.371 -15065.371 336.44668 336.44668 69011.664 69011.664 -1501.8397 -1501.8397 Loop time of 18.8161 on 1 procs for 1000 steps with 4000 atoms Performance: 4.592 ns/day, 5.227 hours/ns, 53.146 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.432 | 18.432 | 18.432 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08229 | 0.08229 | 0.08229 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28138 | 0.28138 | 0.28138 | 0.0 | 1.50 Other | | 0.02012 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536980 ave 536980 max 536980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536980 Ave neighs/atom = 134.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39307093781, Press = 0.330309504693492 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -14891.458 -14891.458 -15065.371 -15065.371 336.44668 336.44668 69011.664 69011.664 -1501.8397 -1501.8397 106000 -14889.317 -14889.317 -15063.501 -15063.501 336.97128 336.97128 68946.135 68946.135 533.37577 533.37577 Loop time of 17.9456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.724 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.59 | 17.59 | 17.59 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078471 | 0.078471 | 0.078471 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25802 | 0.25802 | 0.25802 | 0.0 | 1.44 Other | | 0.01928 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536888 ave 536888 max 536888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536888 Ave neighs/atom = 134.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406721662982, Press = -0.238073426848687 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -14889.317 -14889.317 -15063.501 -15063.501 336.97128 336.97128 68946.135 68946.135 533.37577 533.37577 107000 -14896.348 -14896.348 -15066.839 -15066.839 329.82512 329.82512 68941.66 68941.66 38.621795 38.621795 Loop time of 21.2804 on 1 procs for 1000 steps with 4000 atoms Performance: 4.060 ns/day, 5.911 hours/ns, 46.992 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.885 | 20.885 | 20.885 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098479 | 0.098479 | 0.098479 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27781 | 0.27781 | 0.27781 | 0.0 | 1.31 Other | | 0.0193 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5907 ave 5907 max 5907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536968 ave 536968 max 536968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536968 Ave neighs/atom = 134.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399975766086, Press = 0.496746806761754 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -14896.348 -14896.348 -15066.839 -15066.839 329.82512 329.82512 68941.66 68941.66 38.621795 38.621795 108000 -14896.18 -14896.18 -15064.73 -15064.73 326.07172 326.07172 69009.844 69009.844 -1422.339 -1422.339 Loop time of 19.8888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.525 hours/ns, 50.280 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 | 19.44 | 19.44 | 19.44 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1087 | 0.1087 | 0.1087 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32035 | 0.32035 | 0.32035 | 0.0 | 1.61 Other | | 0.0195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5916 ave 5916 max 5916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537056 ave 537056 max 537056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537056 Ave neighs/atom = 134.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.384302995457, Press = 0.1374445965091 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -14896.18 -14896.18 -15064.73 -15064.73 326.07172 326.07172 69009.844 69009.844 -1422.339 -1422.339 109000 -14886.618 -14886.618 -15063.965 -15063.965 343.08812 343.08812 68940.216 68940.216 663.32721 663.32721 Loop time of 21.4216 on 1 procs for 1000 steps with 4000 atoms Performance: 4.033 ns/day, 5.950 hours/ns, 46.682 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.096 | 21.096 | 21.096 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058495 | 0.058495 | 0.058495 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23768 | 0.23768 | 0.23768 | 0.0 | 1.11 Other | | 0.02939 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536906 ave 536906 max 536906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536906 Ave neighs/atom = 134.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386790717623, Press = 0.0875013711444445 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -14886.618 -14886.618 -15063.965 -15063.965 343.08812 343.08812 68940.216 68940.216 663.32721 663.32721 110000 -14887.764 -14887.764 -15062.311 -15062.311 337.67384 337.67384 68977.955 68977.955 -125.32921 -125.32921 Loop time of 19.6357 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.928 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.158 | 19.158 | 19.158 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078509 | 0.078509 | 0.078509 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35942 | 0.35942 | 0.35942 | 0.0 | 1.83 Other | | 0.03957 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5907 ave 5907 max 5907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537014 ave 537014 max 537014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537014 Ave neighs/atom = 134.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391751277858, Press = 0.0218129519125615 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -14887.764 -14887.764 -15062.311 -15062.311 337.67384 337.67384 68977.955 68977.955 -125.32921 -125.32921 111000 -14898.485 -14898.485 -15065.696 -15065.696 323.47942 323.47942 68923.265 68923.265 658.98874 658.98874 Loop time of 20.5503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.204 ns/day, 5.708 hours/ns, 48.661 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.225 | 20.225 | 20.225 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038941 | 0.038941 | 0.038941 | 0.0 | 0.19 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.26674 | 0.26674 | 0.26674 | 0.0 | 1.30 Other | | 0.01948 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5961 ave 5961 max 5961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537076 ave 537076 max 537076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537076 Ave neighs/atom = 134.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395134082232, Press = 0.165617773714959 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -14898.485 -14898.485 -15065.696 -15065.696 323.47942 323.47942 68923.265 68923.265 658.98874 658.98874 112000 -14896.144 -14896.144 -15066.428 -15066.428 329.42521 329.42521 68866.166 68866.166 2050.9893 2050.9893 Loop time of 22.3059 on 1 procs for 1000 steps with 4000 atoms Performance: 3.873 ns/day, 6.196 hours/ns, 44.831 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 | 21.956 | 21.956 | 21.956 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038208 | 0.038208 | 0.038208 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29252 | 0.29252 | 0.29252 | 0.0 | 1.31 Other | | 0.01941 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5912 ave 5912 max 5912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537146 ave 537146 max 537146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537146 Ave neighs/atom = 134.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40196162872, Press = 0.49421821507501 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -14896.144 -14896.144 -15066.428 -15066.428 329.42521 329.42521 68866.166 68866.166 2050.9893 2050.9893 113000 -14894.343 -14894.343 -15068.412 -15068.412 336.74825 336.74825 68895.085 68895.085 1069.1905 1069.1905 Loop time of 21.5566 on 1 procs for 1000 steps with 4000 atoms Performance: 4.008 ns/day, 5.988 hours/ns, 46.390 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.19 | 21.19 | 21.19 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098967 | 0.098967 | 0.098967 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24831 | 0.24831 | 0.24831 | 0.0 | 1.15 Other | | 0.01943 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5965 ave 5965 max 5965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537200 ave 537200 max 537200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537200 Ave neighs/atom = 134.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409584285347, Press = 0.29301330885941 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -14894.343 -14894.343 -15068.412 -15068.412 336.74825 336.74825 68895.085 68895.085 1069.1905 1069.1905 114000 -14890.961 -14890.961 -15063.943 -15063.943 334.64483 334.64483 69025.855 69025.855 -1663.5721 -1663.5721 Loop time of 21.4625 on 1 procs for 1000 steps with 4000 atoms Performance: 4.026 ns/day, 5.962 hours/ns, 46.593 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.021 | 21.021 | 21.021 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059376 | 0.059376 | 0.059376 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32195 | 0.32195 | 0.32195 | 0.0 | 1.50 Other | | 0.05966 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935 ave 5935 max 5935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537246 ave 537246 max 537246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537246 Ave neighs/atom = 134.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391015759068, Press = 0.556929806311146 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -14890.961 -14890.961 -15063.943 -15063.943 334.64483 334.64483 69025.855 69025.855 -1663.5721 -1663.5721 115000 -14896.056 -14896.056 -15067.772 -15067.772 332.19464 332.19464 68986.066 68986.066 -1125.7228 -1125.7228 Loop time of 20.1907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.528 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 | 19.844 | 19.844 | 19.844 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068812 | 0.068812 | 0.068812 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2584 | 0.2584 | 0.2584 | 0.0 | 1.28 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5934 ave 5934 max 5934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536784 ave 536784 max 536784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536784 Ave neighs/atom = 134.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386577757357, Press = -0.23093119101358 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -14896.056 -14896.056 -15067.772 -15067.772 332.19464 332.19464 68986.066 68986.066 -1125.7228 -1125.7228 116000 -14890.044 -14890.044 -15062.744 -15062.744 334.10032 334.10032 68988.331 68988.331 -481.64304 -481.64304 Loop time of 19.2832 on 1 procs for 1000 steps with 4000 atoms Performance: 4.481 ns/day, 5.356 hours/ns, 51.859 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.871 | 18.871 | 18.871 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058682 | 0.058682 | 0.058682 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33329 | 0.33329 | 0.33329 | 0.0 | 1.73 Other | | 0.01968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536892 ave 536892 max 536892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536892 Ave neighs/atom = 134.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.380994793314, Press = 0.21279137932433 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -14890.044 -14890.044 -15062.744 -15062.744 334.10032 334.10032 68988.331 68988.331 -481.64304 -481.64304 117000 -14889.096 -14889.096 -15062.176 -15062.176 334.83499 334.83499 68975.786 68975.786 -102.27355 -102.27355 Loop time of 18.9373 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.260 hours/ns, 52.806 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.524 | 18.524 | 18.524 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098453 | 0.098453 | 0.098453 | 0.0 | 0.52 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.2621 | 0.2621 | 0.2621 | 0.0 | 1.38 Other | | 0.05249 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536984 ave 536984 max 536984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536984 Ave neighs/atom = 134.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375838886047, Press = 0.047675067728165 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -14889.096 -14889.096 -15062.176 -15062.176 334.83499 334.83499 68975.786 68975.786 -102.27355 -102.27355 118000 -14896.665 -14896.665 -15067.711 -15067.711 330.89951 330.89951 68941.844 68941.844 17.565254 17.565254 Loop time of 19.3812 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.384 hours/ns, 51.596 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.983 | 18.983 | 18.983 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059185 | 0.059185 | 0.059185 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31948 | 0.31948 | 0.31948 | 0.0 | 1.65 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536970 ave 536970 max 536970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536970 Ave neighs/atom = 134.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37921063356, Press = -0.0334123599455228 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -14896.665 -14896.665 -15067.711 -15067.711 330.89951 330.89951 68941.844 68941.844 17.565254 17.565254 119000 -14898.814 -14898.814 -15067.546 -15067.546 326.42474 326.42474 68869.101 68869.101 1827.6586 1827.6586 Loop time of 18.4891 on 1 procs for 1000 steps with 4000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.086 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.181 | 18.181 | 18.181 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048612 | 0.048612 | 0.048612 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24066 | 0.24066 | 0.24066 | 0.0 | 1.30 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537088 ave 537088 max 537088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537088 Ave neighs/atom = 134.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373336706839, Press = 0.0800200716912932 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -14898.814 -14898.814 -15067.546 -15067.546 326.42474 326.42474 68869.101 68869.101 1827.6586 1827.6586 120000 -14894.647 -14894.647 -15065.147 -15065.147 329.84383 329.84383 68964.134 68964.134 -279.75887 -279.75887 Loop time of 19.159 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.322 hours/ns, 52.195 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.731 | 18.731 | 18.731 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038637 | 0.038637 | 0.038637 | 0.0 | 0.20 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.34934 | 0.34934 | 0.34934 | 0.0 | 1.82 Other | | 0.03953 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5918 ave 5918 max 5918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537268 ave 537268 max 537268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537268 Ave neighs/atom = 134.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.349663066309, Press = 0.74616174354691 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -14894.647 -14894.647 -15065.147 -15065.147 329.84383 329.84383 68964.134 68964.134 -279.75887 -279.75887 121000 -14893.714 -14893.714 -15064.645 -15064.645 330.67677 330.67677 68964.599 68964.599 -141.77675 -141.77675 Loop time of 17.5152 on 1 procs for 1000 steps with 4000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.093 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.147 | 17.147 | 17.147 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059034 | 0.059034 | 0.059034 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2894 | 0.2894 | 0.2894 | 0.0 | 1.65 Other | | 0.01953 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537068 ave 537068 max 537068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537068 Ave neighs/atom = 134.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361302403493, Press = -0.0206743443867409 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -14893.714 -14893.714 -15064.645 -15064.645 330.67677 330.67677 68964.599 68964.599 -141.77675 -141.77675 122000 -14892.635 -14892.635 -15065.417 -15065.417 334.25849 334.25849 68911.099 68911.099 1120.0904 1120.0904 Loop time of 19.6549 on 1 procs for 1000 steps with 4000 atoms Performance: 4.396 ns/day, 5.460 hours/ns, 50.878 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.198 | 19.198 | 19.198 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05851 | 0.05851 | 0.05851 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37871 | 0.37871 | 0.37871 | 0.0 | 1.93 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5917 ave 5917 max 5917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536982 ave 536982 max 536982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536982 Ave neighs/atom = 134.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364905218578, Press = 0.335256341786083 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -14892.635 -14892.635 -15065.417 -15065.417 334.25849 334.25849 68911.099 68911.099 1120.0904 1120.0904 123000 -14892.15 -14892.15 -15061.299 -15061.299 327.22986 327.22986 69036.158 69036.158 -1525.779 -1525.779 Loop time of 19.5563 on 1 procs for 1000 steps with 4000 atoms Performance: 4.418 ns/day, 5.432 hours/ns, 51.134 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 | 19.198 | 19.198 | 19.198 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079087 | 0.079087 | 0.079087 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23987 | 0.23987 | 0.23987 | 0.0 | 1.23 Other | | 0.0397 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537122 ave 537122 max 537122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537122 Ave neighs/atom = 134.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365340007747, Press = 0.163174827145914 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -14892.15 -14892.15 -15061.299 -15061.299 327.22986 327.22986 69036.158 69036.158 -1525.779 -1525.779 124000 -14891.589 -14891.589 -15067.285 -15067.285 339.89534 339.89534 68931.689 68931.689 405.24342 405.24342 Loop time of 18.7772 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.256 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.399 | 18.399 | 18.399 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05862 | 0.05862 | 0.05862 | 0.0 | 0.31 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.30022 | 0.30022 | 0.30022 | 0.0 | 1.60 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536850 ave 536850 max 536850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536850 Ave neighs/atom = 134.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375187189214, Press = 0.16530025688543 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -14891.589 -14891.589 -15067.285 -15067.285 339.89534 339.89534 68931.689 68931.689 405.24342 405.24342 125000 -14888.846 -14888.846 -15063.316 -15063.316 337.52448 337.52448 68880.479 68880.479 2237.8316 2237.8316 Loop time of 19.2778 on 1 procs for 1000 steps with 4000 atoms Performance: 4.482 ns/day, 5.355 hours/ns, 51.873 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.941 | 18.941 | 18.941 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078428 | 0.078428 | 0.078428 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23873 | 0.23873 | 0.23873 | 0.0 | 1.24 Other | | 0.01962 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5919 ave 5919 max 5919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537058 ave 537058 max 537058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537058 Ave neighs/atom = 134.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368180910944, Press = 0.199969115647363 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -14888.846 -14888.846 -15063.316 -15063.316 337.52448 337.52448 68880.479 68880.479 2237.8316 2237.8316 126000 -14897.735 -14897.735 -15065.837 -15065.837 325.20396 325.20396 69023.422 69023.422 -1938.7746 -1938.7746 Loop time of 20.0014 on 1 procs for 1000 steps with 4000 atoms Performance: 4.320 ns/day, 5.556 hours/ns, 49.997 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 | 19.653 | 19.653 | 19.653 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079237 | 0.079237 | 0.079237 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24927 | 0.24927 | 0.24927 | 0.0 | 1.25 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5960 ave 5960 max 5960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537060 ave 537060 max 537060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537060 Ave neighs/atom = 134.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365899002964, Press = 0.335618616644187 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -14897.735 -14897.735 -15065.837 -15065.837 325.20396 325.20396 69023.422 69023.422 -1938.7746 -1938.7746 127000 -14897.262 -14897.262 -15068.667 -15068.667 331.59594 331.59594 68889.353 68889.353 1161.4915 1161.4915 Loop time of 17.064 on 1 procs for 1000 steps with 4000 atoms Performance: 5.063 ns/day, 4.740 hours/ns, 58.603 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.646 | 16.646 | 16.646 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078766 | 0.078766 | 0.078766 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29945 | 0.29945 | 0.29945 | 0.0 | 1.75 Other | | 0.03977 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536922 ave 536922 max 536922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536922 Ave neighs/atom = 134.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356068634247, Press = -0.204991494387277 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -14897.262 -14897.262 -15068.667 -15068.667 331.59594 331.59594 68889.353 68889.353 1161.4915 1161.4915 128000 -14894.691 -14894.691 -15067.386 -15067.386 334.08875 334.08875 68945.826 68945.826 -61.42167 -61.42167 Loop time of 19.8401 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.403 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.499 | 19.499 | 19.499 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069044 | 0.069044 | 0.069044 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19282 | 0.19282 | 0.19282 | 0.0 | 0.97 Other | | 0.07966 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537178 ave 537178 max 537178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537178 Ave neighs/atom = 134.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362933231546, Press = 0.23991582772175 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -14894.691 -14894.691 -15067.386 -15067.386 334.08875 334.08875 68945.826 68945.826 -61.42167 -61.42167 129000 -14897.117 -14897.117 -15067.216 -15067.216 329.06915 329.06915 68938.055 68938.055 122.01286 122.01286 Loop time of 20.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.305 ns/day, 5.575 hours/ns, 49.827 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 | 19.651 | 19.651 | 19.651 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058927 | 0.058927 | 0.058927 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29955 | 0.29955 | 0.29955 | 0.0 | 1.49 Other | | 0.05965 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5909 ave 5909 max 5909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537122 ave 537122 max 537122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537122 Ave neighs/atom = 134.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368135163287, Press = 0.307514613128506 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -14897.117 -14897.117 -15067.216 -15067.216 329.06915 329.06915 68938.055 68938.055 122.01286 122.01286 130000 -14888.233 -14888.233 -15063.518 -15063.518 339.09943 339.09943 68989.1 68989.1 -556.10584 -556.10584 Loop time of 18.4013 on 1 procs for 1000 steps with 4000 atoms Performance: 4.695 ns/day, 5.111 hours/ns, 54.344 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.035 | 18.035 | 18.035 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038147 | 0.038147 | 0.038147 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28865 | 0.28865 | 0.28865 | 0.0 | 1.57 Other | | 0.03954 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536986 ave 536986 max 536986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536986 Ave neighs/atom = 134.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.366713162302, Press = -0.0803777907758608 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -14888.233 -14888.233 -15063.518 -15063.518 339.09943 339.09943 68989.1 68989.1 -556.10584 -556.10584 131000 -14889.188 -14889.188 -15066.454 -15066.454 342.93328 342.93328 68925.977 68925.977 621.38876 621.38876 Loop time of 18.8524 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.044 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.422 | 18.422 | 18.422 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058872 | 0.058872 | 0.058872 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31145 | 0.31145 | 0.31145 | 0.0 | 1.65 Other | | 0.0596 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5937 ave 5937 max 5937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536858 ave 536858 max 536858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536858 Ave neighs/atom = 134.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375743659487, Press = 0.237415351084962 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -14889.188 -14889.188 -15066.454 -15066.454 342.93328 342.93328 68925.977 68925.977 621.38876 621.38876 132000 -14893.664 -14893.664 -15065.414 -15065.414 332.262 332.262 68896.125 68896.125 1455.5695 1455.5695 Loop time of 19.3208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.758 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.003 | 19.003 | 19.003 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038906 | 0.038906 | 0.038906 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23923 | 0.23923 | 0.23923 | 0.0 | 1.24 Other | | 0.03947 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935 ave 5935 max 5935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537078 ave 537078 max 537078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537078 Ave neighs/atom = 134.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.384521397155, Press = 0.29753210723775 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -14893.664 -14893.664 -15065.414 -15065.414 332.262 332.262 68896.125 68896.125 1455.5695 1455.5695 133000 -14898.245 -14898.245 -15066.25 -15066.25 325.01807 325.01807 69042.668 69042.668 -2450.615 -2450.615 Loop time of 16.9401 on 1 procs for 1000 steps with 4000 atoms Performance: 5.100 ns/day, 4.706 hours/ns, 59.031 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.463 | 16.463 | 16.463 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15894 | 0.15894 | 0.15894 | 0.0 | 0.94 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25883 | 0.25883 | 0.25883 | 0.0 | 1.53 Other | | 0.05955 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537078 ave 537078 max 537078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537078 Ave neighs/atom = 134.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381695120135, Press = 0.00666295346561285 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -14898.245 -14898.245 -15066.25 -15066.25 325.01807 325.01807 69042.668 69042.668 -2450.615 -2450.615 134000 -14893.187 -14893.187 -15063.526 -15063.526 329.53319 329.53319 68928.602 68928.602 905.88438 905.88438 Loop time of 17.0457 on 1 procs for 1000 steps with 4000 atoms Performance: 5.069 ns/day, 4.735 hours/ns, 58.666 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.688 | 16.688 | 16.688 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098948 | 0.098948 | 0.098948 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23874 | 0.23874 | 0.23874 | 0.0 | 1.40 Other | | 0.01956 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5916 ave 5916 max 5916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536856 ave 536856 max 536856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536856 Ave neighs/atom = 134.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365626936506, Press = 0.0386488667179972 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -14893.187 -14893.187 -15063.526 -15063.526 329.53319 329.53319 68928.602 68928.602 905.88438 905.88438 135000 -14898.381 -14898.381 -15067.467 -15067.467 327.10708 327.10708 68870.243 68870.243 1833.9121 1833.9121 Loop time of 16.3342 on 1 procs for 1000 steps with 4000 atoms Performance: 5.290 ns/day, 4.537 hours/ns, 61.221 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.973 | 15.973 | 15.973 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059608 | 0.059608 | 0.059608 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24126 | 0.24126 | 0.24126 | 0.0 | 1.48 Other | | 0.05989 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935 ave 5935 max 5935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537024 ave 537024 max 537024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537024 Ave neighs/atom = 134.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359191706269, Press = 0.412783828762411 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -14898.381 -14898.381 -15067.467 -15067.467 327.10708 327.10708 68870.243 68870.243 1833.9121 1833.9121 136000 -14888.55 -14888.55 -15063.572 -15063.572 338.59095 338.59095 68953.395 68953.395 235.18097 235.18097 Loop time of 16.8071 on 1 procs for 1000 steps with 4000 atoms Performance: 5.141 ns/day, 4.669 hours/ns, 59.499 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.569 | 16.569 | 16.569 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039132 | 0.039132 | 0.039132 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17958 | 0.17958 | 0.17958 | 0.0 | 1.07 Other | | 0.01965 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5933 ave 5933 max 5933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537356 ave 537356 max 537356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537356 Ave neighs/atom = 134.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.349925991087, Press = 0.254880222639233 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -14888.55 -14888.55 -15063.572 -15063.572 338.59095 338.59095 68953.395 68953.395 235.18097 235.18097 137000 -14894.748 -14894.748 -15066.523 -15066.523 332.31052 332.31052 68974.5 68974.5 -715.52546 -715.52546 Loop time of 17.4577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.949 ns/day, 4.849 hours/ns, 57.281 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.161 | 17.161 | 17.161 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19895 | 0.19895 | 0.19895 | 0.0 | 1.14 Other | | 0.05953 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5927 ave 5927 max 5927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536946 ave 536946 max 536946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536946 Ave neighs/atom = 134.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356740494836, Press = 0.037775774751561 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -14894.748 -14894.748 -15066.523 -15066.523 332.31052 332.31052 68974.5 68974.5 -715.52546 -715.52546 138000 -14891.047 -14891.047 -15063.519 -15063.519 333.65841 333.65841 68908.14 68908.14 1465.8874 1465.8874 Loop time of 16.415 on 1 procs for 1000 steps with 4000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.920 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.036 | 16.036 | 16.036 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038539 | 0.038539 | 0.038539 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3208 | 0.3208 | 0.3208 | 0.0 | 1.95 Other | | 0.01992 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5905 ave 5905 max 5905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537058 ave 537058 max 537058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537058 Ave neighs/atom = 134.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.357120982543, Press = -0.149957699934913 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -14891.047 -14891.047 -15063.519 -15063.519 333.65841 333.65841 68908.14 68908.14 1465.8874 1465.8874 139000 -14892.367 -14892.367 -15066.322 -15066.322 336.5273 336.5273 68917.214 68917.214 875.54363 875.54363 Loop time of 16.2749 on 1 procs for 1000 steps with 4000 atoms Performance: 5.309 ns/day, 4.521 hours/ns, 61.444 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.937 | 15.937 | 15.937 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059157 | 0.059157 | 0.059157 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25897 | 0.25897 | 0.25897 | 0.0 | 1.59 Other | | 0.01955 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537086 ave 537086 max 537086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537086 Ave neighs/atom = 134.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341404270922, Press = 0.302853871630477 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -14892.367 -14892.367 -15066.322 -15066.322 336.5273 336.5273 68917.214 68917.214 875.54363 875.54363 140000 -14891.838 -14891.838 -15064.823 -15064.823 334.65049 334.65049 68970.508 68970.508 -269.00596 -269.00596 Loop time of 16.5914 on 1 procs for 1000 steps with 4000 atoms Performance: 5.208 ns/day, 4.609 hours/ns, 60.272 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.302 | 16.302 | 16.302 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050124 | 0.050124 | 0.050124 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21937 | 0.21937 | 0.21937 | 0.0 | 1.32 Other | | 0.01953 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5941 ave 5941 max 5941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537006 ave 537006 max 537006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537006 Ave neighs/atom = 134.251 Neighbor list builds = 0 Dangerous builds = 0 68955.9735871584 LAMMPS calculation completed