LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.4295673 6.4295673 6.4295673 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (64.295673 64.295673 64.295673) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 265794.046314035 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.683 | 4.683 | 4.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -25327.71 -25327.71 -25672.171 -25672.171 333.15 333.15 265794.05 265794.05 1384.2508 1384.2508 1000 -24945.974 -24945.974 -25303.633 -25303.633 345.91486 345.91486 270131.17 270131.17 107.19808 107.19808 Loop time of 271.588 on 1 procs for 1000 steps with 8000 atoms Performance: 0.318 ns/day, 75.441 hours/ns, 3.682 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.92 | 270.92 | 270.92 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08919 | 0.08919 | 0.08919 | 0.0 | 0.03 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.50369 | 0.50369 | 0.50369 | 0.0 | 0.19 Other | | 0.073 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24945.974 -24945.974 -25303.633 -25303.633 345.91486 345.91486 270131.17 270131.17 107.19808 107.19808 2000 -24985.981 -24985.981 -25323.148 -25323.148 326.09555 326.09555 270089.12 270089.12 -186.93229 -186.93229 Loop time of 282.266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.306 ns/day, 78.407 hours/ns, 3.543 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.55 | 281.55 | 281.55 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071485 | 0.071485 | 0.071485 | 0.0 | 0.03 Output | 5.92e-05 | 5.92e-05 | 5.92e-05 | 0.0 | 0.00 Modify | 0.61342 | 0.61342 | 0.61342 | 0.0 | 0.22 Other | | 0.03333 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 in Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -25151.69 -25151.69 -25407.95 -25407.95 247.84495 247.84495 268873.34 268873.34 122.03116 122.03116 3000 -25136.601 -25136.601 -25406.555 -25406.555 261.0895 261.0895 269106.27 269106.27 -170.05256 -170.05256 Loop time of 278.512 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.364 hours/ns, 3.591 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.76 | 277.76 | 277.76 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050359 | 0.050359 | 0.050359 | 0.0 | 0.02 Output | 6.09e-05 | 6.09e-05 | 6.09e-05 | 0.0 | 0.00 Modify | 0.60733 | 0.60733 | 0.60733 | 0.0 | 0.22 Other | | 0.09253 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -25136.601 -25136.601 -25406.555 -25406.555 261.0895 261.0895 269106.27 269106.27 -170.05256 -170.05256 4000 -25146.519 -25146.519 -25409.109 -25409.109 253.96739 253.96739 268973.83 268973.83 -39.763578 -39.763578 Loop time of 270.855 on 1 procs for 1000 steps with 8000 atoms Performance: 0.319 ns/day, 75.237 hours/ns, 3.692 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 | 269.97 | 269.97 | 269.97 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.05 Output | 6.03e-05 | 6.03e-05 | 6.03e-05 | 0.0 | 0.00 Modify | 0.69346 | 0.69346 | 0.69346 | 0.0 | 0.26 Other | | 0.05858 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -25146.519 -25146.519 -25409.109 -25409.109 253.96739 253.96739 268973.83 268973.83 -39.763578 -39.763578 5000 -25140.177 -25140.177 -25398.165 -25398.165 249.5163 249.5163 268894.59 268894.59 224.1978 224.1978 Loop time of 274.011 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.114 hours/ns, 3.649 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 | 273.37 | 273.37 | 273.37 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.04 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.49739 | 0.49739 | 0.49739 | 0.0 | 0.18 Other | | 0.0328 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.371725528377, Press = -239.030177501229 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -25140.177 -25140.177 -25398.165 -25398.165 249.5163 249.5163 268894.59 268894.59 224.1978 224.1978 6000 -25145.845 -25145.845 -25396.196 -25396.196 242.12998 242.12998 269270.79 269270.79 -366.71395 -366.71395 Loop time of 258.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.744 hours/ns, 3.872 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.64 | 257.64 | 257.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089575 | 0.089575 | 0.089575 | 0.0 | 0.03 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.4955 | 0.4955 | 0.4955 | 0.0 | 0.19 Other | | 0.05221 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.263563981055, Press = -6.69940756505573 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -25145.845 -25145.845 -25396.196 -25396.196 242.12998 242.12998 269270.79 269270.79 -366.71395 -366.71395 7000 -25140.702 -25140.702 -25407.87 -25407.87 258.39542 258.39542 268799.31 268799.31 269.37595 269.37595 Loop time of 252.684 on 1 procs for 1000 steps with 8000 atoms Performance: 0.342 ns/day, 70.190 hours/ns, 3.958 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.93 | 251.93 | 251.93 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050009 | 0.050009 | 0.050009 | 0.0 | 0.02 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.65268 | 0.65268 | 0.65268 | 0.0 | 0.26 Other | | 0.05258 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151722402177, Press = -7.82570603963054 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -25140.702 -25140.702 -25407.87 -25407.87 258.39542 258.39542 268799.31 268799.31 269.37595 269.37595 8000 -25147.365 -25147.365 -25400.537 -25400.537 244.8584 244.8584 269011.65 269011.65 -13.740646 -13.740646 Loop time of 215.949 on 1 procs for 1000 steps with 8000 atoms Performance: 0.400 ns/day, 59.986 hours/ns, 4.631 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 | 215.34 | 215.34 | 215.34 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075967 | 0.075967 | 0.075967 | 0.0 | 0.04 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.43639 | 0.43639 | 0.43639 | 0.0 | 0.20 Other | | 0.09253 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.205990148833, Press = -3.04097368900466 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -25147.365 -25147.365 -25400.537 -25400.537 244.8584 244.8584 269011.65 269011.65 -13.740646 -13.740646 9000 -25141.867 -25141.867 -25403.587 -25403.587 253.12614 253.12614 268944.5 268944.5 89.59767 89.59767 Loop time of 198.606 on 1 procs for 1000 steps with 8000 atoms Performance: 0.435 ns/day, 55.168 hours/ns, 5.035 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.98 | 197.98 | 197.98 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049975 | 0.049975 | 0.049975 | 0.0 | 0.03 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.52062 | 0.52062 | 0.52062 | 0.0 | 0.26 Other | | 0.05263 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.250153783354, Press = -4.08211938201157 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -25141.867 -25141.867 -25403.587 -25403.587 253.12614 253.12614 268944.5 268944.5 89.59767 89.59767 10000 -25144.336 -25144.336 -25408.427 -25408.427 255.41908 255.41908 268952.53 268952.53 17.33578 17.33578 Loop time of 197.693 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.915 hours/ns, 5.058 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.12 | 197.12 | 197.12 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087779 | 0.087779 | 0.087779 | 0.0 | 0.04 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.4505 | 0.4505 | 0.4505 | 0.0 | 0.23 Other | | 0.03221 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.209585992832, Press = -3.21969060063204 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -25144.336 -25144.336 -25408.427 -25408.427 255.41908 255.41908 268952.53 268952.53 17.33578 17.33578 11000 -25141.875 -25141.875 -25405.312 -25405.312 254.78607 254.78607 269365.38 269365.38 -593.80536 -593.80536 Loop time of 200.071 on 1 procs for 1000 steps with 8000 atoms Performance: 0.432 ns/day, 55.575 hours/ns, 4.998 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.57 | 199.57 | 199.57 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069278 | 0.069278 | 0.069278 | 0.0 | 0.03 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.38083 | 0.38083 | 0.38083 | 0.0 | 0.19 Other | | 0.05223 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.112978391937, Press = -2.13547710306 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -25141.875 -25141.875 -25405.312 -25405.312 254.78607 254.78607 269365.38 269365.38 -593.80536 -593.80536 12000 -25146.861 -25146.861 -25408.719 -25408.719 253.2594 253.2594 268616.02 268616.02 531.76063 531.76063 Loop time of 196.652 on 1 procs for 1000 steps with 8000 atoms Performance: 0.439 ns/day, 54.626 hours/ns, 5.085 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.13 | 196.13 | 196.13 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052034 | 0.052034 | 0.052034 | 0.0 | 0.03 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.44077 | 0.44077 | 0.44077 | 0.0 | 0.22 Other | | 0.03261 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165399965707, Press = -1.71629330283941 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -25146.861 -25146.861 -25408.719 -25408.719 253.2594 253.2594 268616.02 268616.02 531.76063 531.76063 13000 -25142.91 -25142.91 -25399.625 -25399.625 248.28459 248.28459 268895.06 268895.06 209.40876 209.40876 Loop time of 191.285 on 1 procs for 1000 steps with 8000 atoms Performance: 0.452 ns/day, 53.135 hours/ns, 5.228 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.75 | 190.75 | 190.75 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050316 | 0.050316 | 0.050316 | 0.0 | 0.03 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.45335 | 0.45335 | 0.45335 | 0.0 | 0.24 Other | | 0.03249 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030732652082, Press = -1.37272162826018 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -25142.91 -25142.91 -25399.625 -25399.625 248.28459 248.28459 268895.06 268895.06 209.40876 209.40876 14000 -25142.834 -25142.834 -25411.097 -25411.097 259.4536 259.4536 269074.85 269074.85 -197.04386 -197.04386 Loop time of 184.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.469 ns/day, 51.147 hours/ns, 5.431 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.59 | 183.59 | 183.59 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069478 | 0.069478 | 0.069478 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.43666 | 0.43666 | 0.43666 | 0.0 | 0.24 Other | | 0.03253 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065579246506, Press = -2.46265286541935 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -25142.834 -25142.834 -25411.097 -25411.097 259.4536 259.4536 269074.85 269074.85 -197.04386 -197.04386 15000 -25146.03 -25146.03 -25407.19 -25407.19 252.58443 252.58443 268866.89 268866.89 149.98424 149.98424 Loop time of 174.564 on 1 procs for 1000 steps with 8000 atoms Performance: 0.495 ns/day, 48.490 hours/ns, 5.729 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.07 | 174.07 | 174.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050171 | 0.050171 | 0.050171 | 0.0 | 0.03 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.3936 | 0.3936 | 0.3936 | 0.0 | 0.23 Other | | 0.05232 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.223297508382, Press = -0.701498593187016 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -25146.03 -25146.03 -25407.19 -25407.19 252.58443 252.58443 268866.89 268866.89 149.98424 149.98424 16000 -25143.797 -25143.797 -25405.006 -25405.006 252.63212 252.63212 269124.8 269124.8 -222.98705 -222.98705 Loop time of 167.547 on 1 procs for 1000 steps with 8000 atoms Performance: 0.516 ns/day, 46.541 hours/ns, 5.968 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.04 | 167.04 | 167.04 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04952 | 0.04952 | 0.04952 | 0.0 | 0.03 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.42039 | 0.42039 | 0.42039 | 0.0 | 0.25 Other | | 0.03366 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.278219029357, Press = -2.5563605628625 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -25143.797 -25143.797 -25405.006 -25405.006 252.63212 252.63212 269124.8 269124.8 -222.98705 -222.98705 17000 -25143.386 -25143.386 -25401.234 -25401.234 249.38073 249.38073 268893.25 268893.25 188.23848 188.23848 Loop time of 154.981 on 1 procs for 1000 steps with 8000 atoms Performance: 0.557 ns/day, 43.050 hours/ns, 6.452 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.5 | 154.5 | 154.5 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049772 | 0.049772 | 0.049772 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.3553 | 0.3553 | 0.3553 | 0.0 | 0.23 Other | | 0.07251 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.348806158201, Press = -0.492072211313156 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -25143.386 -25143.386 -25401.234 -25401.234 249.38073 249.38073 268893.25 268893.25 188.23848 188.23848 18000 -25144.664 -25144.664 -25398.503 -25398.503 245.50384 245.50384 269223.03 269223.03 -312.6689 -312.6689 Loop time of 152.737 on 1 procs for 1000 steps with 8000 atoms Performance: 0.566 ns/day, 42.427 hours/ns, 6.547 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.31 | 152.31 | 152.31 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049591 | 0.049591 | 0.049591 | 0.0 | 0.03 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.34201 | 0.34201 | 0.34201 | 0.0 | 0.22 Other | | 0.03226 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.307863798212, Press = -0.973192229266527 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -25144.664 -25144.664 -25398.503 -25398.503 245.50384 245.50384 269223.03 269223.03 -312.6689 -312.6689 19000 -25146.427 -25146.427 -25406.325 -25406.325 251.36431 251.36431 268870.71 268870.71 159.04358 159.04358 Loop time of 136.814 on 1 procs for 1000 steps with 8000 atoms Performance: 0.632 ns/day, 38.004 hours/ns, 7.309 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.42 | 136.42 | 136.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049391 | 0.049391 | 0.049391 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.30966 | 0.30966 | 0.30966 | 0.0 | 0.23 Other | | 0.03213 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.340502288786, Press = -0.550834742454411 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -25146.427 -25146.427 -25406.325 -25406.325 251.36431 251.36431 268870.71 268870.71 159.04358 159.04358 20000 -25144.492 -25144.492 -25413.203 -25413.203 259.88671 259.88671 268947.05 268947.05 -17.846073 -17.846073 Loop time of 135.533 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.648 hours/ns, 7.378 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.14 | 135.14 | 135.14 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049448 | 0.049448 | 0.049448 | 0.0 | 0.04 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.3127 | 0.3127 | 0.3127 | 0.0 | 0.23 Other | | 0.03193 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.330879190534, Press = -0.848087531096465 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -25144.492 -25144.492 -25413.203 -25413.203 259.88671 259.88671 268947.05 268947.05 -17.846073 -17.846073 21000 -25136.928 -25136.928 -25400.225 -25400.225 254.65127 254.65127 269051.57 269051.57 -17.046916 -17.046916 Loop time of 134.115 on 1 procs for 1000 steps with 8000 atoms Performance: 0.644 ns/day, 37.254 hours/ns, 7.456 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.71 | 133.71 | 133.71 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048617 | 0.048617 | 0.048617 | 0.0 | 0.04 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.30541 | 0.30541 | 0.30541 | 0.0 | 0.23 Other | | 0.04695 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.32512576942, Press = -0.981221577360919 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -25136.928 -25136.928 -25400.225 -25400.225 254.65127 254.65127 269051.57 269051.57 -17.046916 -17.046916 22000 -25144.347 -25144.347 -25403.197 -25403.197 250.35042 250.35042 269110.66 269110.66 -187.35864 -187.35864 Loop time of 144.739 on 1 procs for 1000 steps with 8000 atoms Performance: 0.597 ns/day, 40.205 hours/ns, 6.909 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.34 | 144.34 | 144.34 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049203 | 0.049203 | 0.049203 | 0.0 | 0.03 Output | 4.84e-05 | 4.84e-05 | 4.84e-05 | 0.0 | 0.00 Modify | 0.31839 | 0.31839 | 0.31839 | 0.0 | 0.22 Other | | 0.03205 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.326673530976, Press = -0.299689869147506 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -25144.347 -25144.347 -25403.197 -25403.197 250.35042 250.35042 269110.66 269110.66 -187.35864 -187.35864 23000 -25141.332 -25141.332 -25411.55 -25411.55 261.34531 261.34531 268694.88 268694.88 408.45809 408.45809 Loop time of 184.764 on 1 procs for 1000 steps with 8000 atoms Performance: 0.468 ns/day, 51.323 hours/ns, 5.412 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 | 184.28 | 184.28 | 184.28 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090319 | 0.090319 | 0.090319 | 0.0 | 0.05 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.35902 | 0.35902 | 0.35902 | 0.0 | 0.19 Other | | 0.0333 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.327423437828, Press = -1.51685956306963 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -25141.332 -25141.332 -25411.55 -25411.55 261.34531 261.34531 268694.88 268694.88 408.45809 408.45809 24000 -25145.462 -25145.462 -25407.679 -25407.679 253.6068 253.6068 269230.24 269230.24 -410.70632 -410.70632 Loop time of 190.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.454 ns/day, 52.900 hours/ns, 5.251 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.93 | 189.93 | 189.93 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050528 | 0.050528 | 0.050528 | 0.0 | 0.03 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.39685 | 0.39685 | 0.39685 | 0.0 | 0.21 Other | | 0.06326 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.301951953901, Press = -0.230846478159006 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -25145.462 -25145.462 -25407.679 -25407.679 253.6068 253.6068 269230.24 269230.24 -410.70632 -410.70632 25000 -25145.054 -25145.054 -25412.248 -25412.248 258.41939 258.41939 268860.98 268860.98 127.1142 127.1142 Loop time of 181.111 on 1 procs for 1000 steps with 8000 atoms Performance: 0.477 ns/day, 50.309 hours/ns, 5.521 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.57 | 180.57 | 180.57 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049872 | 0.049872 | 0.049872 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.4164 | 0.4164 | 0.4164 | 0.0 | 0.23 Other | | 0.07237 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.251285559879, Press = -0.820632832518676 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -25145.054 -25145.054 -25412.248 -25412.248 258.41939 258.41939 268860.98 268860.98 127.1142 127.1142 26000 -25142.718 -25142.718 -25403.56 -25403.56 252.27684 252.27684 269298.84 269298.84 -473.69017 -473.69017 Loop time of 179.434 on 1 procs for 1000 steps with 8000 atoms Performance: 0.482 ns/day, 49.843 hours/ns, 5.573 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.93 | 178.93 | 178.93 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070333 | 0.070333 | 0.070333 | 0.0 | 0.04 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.39884 | 0.39884 | 0.39884 | 0.0 | 0.22 Other | | 0.03277 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.215903900095, Press = -0.440742903992611 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -25142.718 -25142.718 -25403.56 -25403.56 252.27684 252.27684 269298.84 269298.84 -473.69017 -473.69017 27000 -25143.212 -25143.212 -25410.926 -25410.926 258.92335 258.92335 268764.63 268764.63 298.49866 298.49866 Loop time of 178.743 on 1 procs for 1000 steps with 8000 atoms Performance: 0.483 ns/day, 49.651 hours/ns, 5.595 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.25 | 178.25 | 178.25 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090344 | 0.090344 | 0.090344 | 0.0 | 0.05 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.37436 | 0.37436 | 0.37436 | 0.0 | 0.21 Other | | 0.03241 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216721505748, Press = -0.626068346601509 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -25143.212 -25143.212 -25410.926 -25410.926 258.92335 258.92335 268764.63 268764.63 298.49866 298.49866 28000 -25144.608 -25144.608 -25403.436 -25403.436 250.32872 250.32872 269091.6 269091.6 -151.61172 -151.61172 Loop time of 153.206 on 1 procs for 1000 steps with 8000 atoms Performance: 0.564 ns/day, 42.557 hours/ns, 6.527 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.72 | 152.72 | 152.72 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050158 | 0.050158 | 0.050158 | 0.0 | 0.03 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.40152 | 0.40152 | 0.40152 | 0.0 | 0.26 Other | | 0.0355 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.220466076408, Press = -0.705234554091328 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -25144.608 -25144.608 -25403.436 -25403.436 250.32872 250.32872 269091.6 269091.6 -151.61172 -151.61172 29000 -25146.126 -25146.126 -25401.857 -25401.857 247.33392 247.33392 269014.63 269014.63 -20.48222 -20.48222 Loop time of 203.368 on 1 procs for 1000 steps with 8000 atoms Performance: 0.425 ns/day, 56.491 hours/ns, 4.917 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.82 | 202.82 | 202.82 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049872 | 0.049872 | 0.049872 | 0.0 | 0.02 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.44911 | 0.44911 | 0.44911 | 0.0 | 0.22 Other | | 0.05233 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 268987.202044097 LAMMPS calculation completed