LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.30253 3.30253 3.30253 Created orthogonal box = (0 0 0) to (33.0253 33.0253 33.0253) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000281096 secs Initial system volume: 36019.7552350823 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16093.92 -16093.92 -16180.003 -16180.003 333.15 333.15 36019.755 36019.755 2552.6633 2552.6633 1000 -16006.713 -16006.713 -16090.998 -16090.998 326.19205 326.19205 36203.479 36203.479 -2466.2313 -2466.2313 Loop time of 9.09504 on 1 procs for 1000 steps with 2000 atoms Performance: 9.500 ns/day, 2.526 hours/ns, 109.950 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 | 8.8176 | 8.8176 | 8.8176 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050799 | 0.050799 | 0.050799 | 0.0 | 0.56 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14475 | 0.14475 | 0.14475 | 0.0 | 1.59 Other | | 0.08181 | | | 0.90 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16006.713 -16006.713 -16090.998 -16090.998 326.19205 326.19205 36203.479 36203.479 -2466.2313 -2466.2313 2000 -16004.048 -16004.048 -16093.532 -16093.532 346.30974 346.30974 36188.014 36188.014 -1194.4177 -1194.4177 Loop time of 10.8332 on 1 procs for 1000 steps with 2000 atoms Performance: 7.975 ns/day, 3.009 hours/ns, 92.309 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09112 | 0.09112 | 0.09112 | 0.0 | 0.84 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14328 | 0.14328 | 0.14328 | 0.0 | 1.32 Other | | 0.07179 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273446 ave 273446 max 273446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273446 Ave neighs/atom = 136.723 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16004.048 -16004.048 -16093.532 -16093.532 346.30974 346.30974 36188.014 36188.014 -1194.4177 -1194.4177 3000 -16007.763 -16007.763 -16101.804 -16101.804 363.94827 363.94827 36240.911 36240.911 -4322.8669 -4322.8669 Loop time of 12.3122 on 1 procs for 1000 steps with 2000 atoms Performance: 7.017 ns/day, 3.420 hours/ns, 81.220 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.968 | 11.968 | 11.968 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091093 | 0.091093 | 0.091093 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22183 | 0.22183 | 0.22183 | 0.0 | 1.80 Other | | 0.03174 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273148 ave 273148 max 273148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273148 Ave neighs/atom = 136.574 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16007.763 -16007.763 -16101.804 -16101.804 363.94827 363.94827 36240.911 36240.911 -4322.8669 -4322.8669 4000 -16004.673 -16004.673 -16091.04 -16091.04 334.25078 334.25078 36132.874 36132.874 1735.5759 1735.5759 Loop time of 11.3137 on 1 procs for 1000 steps with 2000 atoms Performance: 7.637 ns/day, 3.143 hours/ns, 88.388 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.067 | 11.067 | 11.067 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031022 | 0.031022 | 0.031022 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20378 | 0.20378 | 0.20378 | 0.0 | 1.80 Other | | 0.01163 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272808 ave 272808 max 272808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272808 Ave neighs/atom = 136.404 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16004.673 -16004.673 -16091.04 -16091.04 334.25078 334.25078 36132.874 36132.874 1735.5759 1735.5759 5000 -16009.054 -16009.054 -16092.68 -16092.68 323.64281 323.64281 36183.647 36183.647 -1363.1983 -1363.1983 Loop time of 11.2015 on 1 procs for 1000 steps with 2000 atoms Performance: 7.713 ns/day, 3.112 hours/ns, 89.274 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.956 | 10.956 | 10.956 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071201 | 0.071201 | 0.071201 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 1.45 Other | | 0.01164 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273466 ave 273466 max 273466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273466 Ave neighs/atom = 136.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.989874082673, Press = 349.2619508434 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16009.054 -16009.054 -16092.68 -16092.68 323.64281 323.64281 36183.647 36183.647 -1363.1983 -1363.1983 6000 -16004.845 -16004.845 -16092.972 -16092.972 341.06022 341.06022 36111.023 36111.023 2527.5841 2527.5841 Loop time of 11.8822 on 1 procs for 1000 steps with 2000 atoms Performance: 7.271 ns/day, 3.301 hours/ns, 84.160 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.614 | 11.614 | 11.614 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09125 | 0.09125 | 0.09125 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16553 | 0.16553 | 0.16553 | 0.0 | 1.39 Other | | 0.01178 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273290 ave 273290 max 273290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273290 Ave neighs/atom = 136.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350922884976, Press = 1.53212857363426 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16004.845 -16004.845 -16092.972 -16092.972 341.06022 341.06022 36111.023 36111.023 2527.5841 2527.5841 7000 -16004.454 -16004.454 -16092.583 -16092.583 341.06756 341.06756 36185.895 36185.895 -861.13015 -861.13015 Loop time of 11.4855 on 1 procs for 1000 steps with 2000 atoms Performance: 7.523 ns/day, 3.190 hours/ns, 87.066 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.316 | 11.316 | 11.316 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051178 | 0.051178 | 0.051178 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10636 | 0.10636 | 0.10636 | 0.0 | 0.93 Other | | 0.01173 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 00 0 0 0 0 0 0 FullNghs: 273268 ave 273268 max 273268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273268 Ave neighs/atom = 136.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.724534160539, Press = 5.66289291208269 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16013.81 -16013.81 -16097.949 -16097.949 325.62433 325.62433 36148.32 36148.32 677.98894 677.98894 8000 -16018.295 -16018.295 -16098.038 -16098.038 308.61537 308.61537 36162.327 36162.327 -563.57094 -563.57094 Loop time of 12.0723 on 1 procs for 1000 steps with 2000 atoms Performance: 7.157 ns/day, 3.353 hours/ns, 82.834 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.802 | 11.802 | 11.802 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091762 | 0.091762 | 0.091762 | 0.0 | 0.76 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16632 | 0.16632 | 0.16632 | 0.0 | 1.38 Other | | 0.01214 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273148 ave 273148 max 273148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273148 Ave neighs/atom = 136.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485232598787, Press = 9.22804163937501 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16018.295 -16018.295 -16098.038 -16098.038 308.61537 308.61537 36162.327 36162.327 -563.57094 -563.57094 9000 -16016.941 -16016.941 -16097.787 -16097.787 312.88062 312.88062 36164.226 36164.226 -356.13993 -356.13993 Loop time of 11.6226 on 1 procs for 1000 steps with 2000 atoms Performance: 7.434 ns/day, 3.229 hours/ns, 86.039 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.392 | 11.392 | 11.392 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032385 | 0.032385 | 0.032385 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18642 | 0.18642 | 0.18642 | 0.0 | 1.60 Other | | 0.01189 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273240 ave 273240 max 273240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273240 Ave neighs/atom = 136.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.198057347415, Press = 9.48650419474425 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16016.941 -16016.941 -16097.787 -16097.787 312.88062 312.88062 36164.226 36164.226 -356.13993 -356.13993 10000 -16020.593 -16020.593 -16100.803 -16100.803 310.42298 310.42298 36158.444 36158.444 -591.07405 -591.07405 Loop time of 10.9493 on 1 procs for 1000 steps with 2000 atoms Performance: 7.891 ns/day, 3.041 hours/ns, 91.330 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 | 10.62 | 10.62 | 10.62 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07108 | 0.07108 | 0.07108 | 0.0 | 0.65 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.24671 | 0.24671 | 0.24671 | 0.0 | 2.25 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273174 ave 273174 max 273174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273174 Ave neighs/atom = 136.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153918734405, Press = 3.91757917016431 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16020.593 -16020.593 -16100.803 -16100.803 310.42298 310.42298 36158.444 36158.444 -591.07405 -591.07405 11000 -16016.848 -16016.848 -16096.617 -16096.617 308.71383 308.71383 36130.671 36130.671 960.37759 960.37759 Loop time of 11.0579 on 1 procs for 1000 steps with 2000 atoms Performance: 7.813 ns/day, 3.072 hours/ns, 90.433 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 | 10.807 | 10.807 | 10.807 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09224 | 0.09224 | 0.09224 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12655 | 0.12655 | 0.12655 | 0.0 | 1.14 Other | | 0.03192 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273142 ave 273142 max 273142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273142 Ave neighs/atom = 136.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.178724052678, Press = -0.55171935417666 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16016.848 -16016.848 -16096.617 -16096.617 308.71383 308.71383 36130.671 36130.671 960.37759 960.37759 12000 -16019.697 -16019.697 -16099.259 -16099.259 307.91249 307.91249 36197.735 36197.735 -2634.7502 -2634.7502 Loop time of 10.9052 on 1 procs for 1000 steps with 2000 atoms Performance: 7.923 ns/day, 3.029 hours/ns, 91.699 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 | 10.657 | 10.657 | 10.657 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051227 | 0.051227 | 0.051227 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18535 | 0.18535 | 0.18535 | | 1.87 Other | | 0.03175 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272908 ave 272908 max 272908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272908 Ave neighs/atom = 136.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.062728424934, Press = 1.38486879696957 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16038.661 -16038.661 -16109.294 -16109.294 273.35623 273.35623 36083.145 36083.145 2700.6496 2700.6496 13000 -16036.786 -16036.786 -16107.973 -16107.973 275.49851 275.49851 36123.275 36123.275 614.00115 614.00115 Loop time of 11.0171 on 1 procs for 1000 steps with 2000 atoms Performance: 7.842 ns/day, 3.060 hours/ns, 90.768 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 | 10.721 | 10.721 | 10.721 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091051 | 0.091051 | 0.091051 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19271 | 0.19271 | 0.19271 | 0.0 | 1.75 Other | | 0.01186 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272956 ave 272956 max 272956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272956 Ave neighs/atom = 136.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.970731229547, Press = 8.91794761910022 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16036.786 -16036.786 -16107.973 -16107.973 275.49851 275.49851 36123.275 36123.275 614.00115 614.00115 14000 -16039.236 -16039.236 -16109.733 -16109.733 272.8332 272.8332 36113.478 36113.478 696.93082 696.93082 Loop time of 10.9204 on 1 procs for 1000 steps with 2000 atoms Performance: 7.912 ns/day, 3.033 hours/ns, 91.572 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.595 | 10.595 | 10.595 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051612 | 0.051612 | 0.051612 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24191 | 0.24191 | 0.24191 | 0.0 | 2.22 Other | | 0.03174 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272894 ave 272894 max 272894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272894 Ave neighs/atom = 136.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.968255577534, Press = 3.72812524826392 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16008.76 -16008.76 -16098.006 -16098.006 345.3918 345.3918 36156.404 36156.404 309.7683 309.7683 15000 -16008.213 -16008.213 -16095.18 -16095.18 336.57175 336.57175 36168.439 36168.439 -289.22872 -289.22872 Loop time of 10.6255 on 1 procs for 1000 steps with 2000 atoms Performance: 8.131 ns/day, 2.952 hours/ns, 94.114 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 | 10.338 | 10.338 | 10.338 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030778 | 0.030778 | 0.030778 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20535 | 0.20535 | 0.20535 | 0.0 | 1.93 Other | | 0.05161 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273162 ave 273162 max 273162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273162 Ave neighs/atom = 136.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.191504997386, Press = -2.35177947004176 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16008.213 -16008.213 -16095.18 -16095.18 336.57175 336.57175 36168.439 36168.439 -289.22872 -289.22872 16000 -16005.358 -16005.358 -16093.555 -16093.555 341.331 341.331 36211.846 36211.846 -2568.5388 -2568.5388 Loop time of 10.9267 on 1 procs for 1000 steps with 2000 atoms Performance: 7.907 ns/day, 3.035 hours/ns, 91.519 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 | 10.659 | 10.659 | 10.659 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070788 | 0.070788 | 0.070788 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 1.51 Other | | 0.03154 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273322 ave 273322 max 273322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273322 Ave neighs/atom = 136.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.304968209227, Press = 5.72740967130624 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16005.358 -16005.358 -16093.555 -16093.555 341.331 341.331 36211.846 36211.846 -2568.5388 -2568.5388 17000 -16005.661 -16005.661 -16092.811 -16092.811 337.27961 337.27961 36150.177 36150.177 1043.9442 1043.9442 Loop time of 10.0335 on 1 procs for 1000 steps with 2000 atoms Performance: 8.611 ns/day, 2.787 hours/ns, 99.666 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 | 9.7672 | 9.7672 | 9.7672 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050491 | 0.050491 | 0.050491 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16444 | 0.16444 | 0.16444 | 0.0 | 1.64 Other | | 0.05136 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273112 ave 273112 max 273112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273112 Ave neighs/atom = 136.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257639107394, Press = 5.3917837023667 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16005.661 -16005.661 -16092.811 -16092.811 337.27961 337.27961 36150.177 36150.177 1043.9442 1043.9442 18000 -16009.402 -16009.402 -16091.374 -16091.374 317.24182 317.24182 36181.204 36181.204 -797.52185 -797.52185 Loop time of 10.9326 on 1 procs for 1000 steps with 2000 atoms Performance: 7.903 ns/day, 3.037 hours/ns, 91.470 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 | 10.625 | 10.625 | 10.625 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05061 | 0.05061 | 0.05061 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22552 | 0.22552 | 0.22552 | 0.0 | 2.06 Other | | 0.03156 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273416 ave 273416 max 273416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273416 Ave neighs/atom = 136.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353861609903, Press = 3.12547914536997 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16009.402 -16009.402 -16091.374 -16091.374 317.24182 317.24182 36181.204 36181.204 -797.52185 -797.52185 19000 -16008.372 -16008.372 -16092.415 -16092.415 325.2551 325.2551 36174.792 36174.792 -777.32652 -777.32652 Loop time of 9.31031 on 1 procs for 1000 steps with 2000 atoms Performance: 9.280 ns/day, 2.586 hours/ns, 107.408 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.083 | 9.083 | 9.083 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050921 | 0.050921 | 0.050921 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14496 | 0.14496 | 0.14496 | 0.0 | 1.56 Other | | 0.03139 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273422 ave 273422 max 273422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273422 Ave neighs/atom = 136.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.547461858762, Press = 0.64388670005652 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16008.372 -16008.372 -16092.415 -16092.415 325.2551 325.2551 36174.792 36174.792 -777.32652 -777.32652 20000 -16004.084 -16004.084 -16092.236 -16092.236 341.15471 341.15471 36116.32 36116.32 2420.0459 2420.0459 Loop time of 9.392 on 1 procs for 1000 steps with 2000 atoms Performance: 9.199 ns/day, 2.609 hours/ns, 106.474 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 | 9.1857 | 9.1857 | 9.1857 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030458 | 0.030458 | 0.030458 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16456 | 0.16456 | 0.16456 | 0.0 | 1.75 Other | | 0.01126 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273398 ave 273398 max 273398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273398 Ave neighs/atom = 136.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.600133765035, Press = 6.98108735491607 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16004.084 -16004.084 -16092.236 -16092.236 341.15471 341.15471 36116.32 36116.32 2420.0459 2420.0459 21000 -16007.331 -16007.331 -16091.595 -16091.595 326.10779 326.10779 36217.904 36217.904 -2959.4077 -2959.4077 Loop time of 9.1353 on 1 procs for 1000 steps with 2000 atoms Performance: 9.458 ns/day, 2.538 hours/ns, 109.465 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 | 8.9477 | 8.9477 | 8.9477 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030711 | 0.030711 | 0.030711 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12538 | 0.12538 | 0.12538 | 0.0 | 1.37 Other | | 0.03145 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273566 ave 273566 max 273566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273566 Ave neighs/atom = 136.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.793666473441, Press = -0.47246212998642 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16007.331 -16007.331 -16091.595 -16091.595 326.10779 326.10779 36217.904 36217.904 -2959.4077 -2959.4077 22000 -16004.432 -16004.432 -16094.024 -16094.024 346.72887 346.72887 36124.539 36124.539 2150.6639 2150.6639 Loop time of 10.8031 on 1 procs for 1000 steps with 2000 atoms Performance: 7.998 ns/day, 3.001 hours/ns, 92.566 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 | 10.534 | 10.534 | 10.534 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03079 | 0.03079 | 0.03079 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22718 | 0.22718 | 0.22718 | 0.0 | 2.10 Other | | 0.0114 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273240 ave 273240 max 273240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273240 Ave neighs/atom = 136.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.827192133105, Press = 3.7990651705194 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16004.432 -16004.432 -16094.024 -16094.024 346.72887 346.72887 36124.539 36124.539 2150.6639 2150.6639 23000 -16008.948 -16008.948 -16092.803 -16092.803 324.53033 324.53033 36186.908 36186.908 -1305.9496 -1305.9496 Loop time of 10.269 on 1 procs for 1000 steps with 2000 atoms Performance: 8.414 ns/day, 2.853 hours/ns, 97.380 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.011 | 10.011 | 10.011 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060712 | 0.060712 | 0.060712 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18557 | 0.18557 | 0.18557 | 0.0 | 1.81 Other | | 0.01141 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273372 ave 273372 max 273372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273372 Ave neighs/atom = 136.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.783073071423, Press = 0.742058840525499 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16008.948 -16008.948 -16092.803 -16092.803 324.53033 324.53033 36186.908 36186.908 -1305.9496 -1305.9496 24000 -16009.02 -16009.02 -16092.865 -16092.865 324.48726 324.48726 36144.91 36144.91 892.89615 892.89615 Loop time of 9.03132 on 1 procs for 1000 steps with 2000 atoms Performance: 9.567 ns/day, 2.509 hours/ns, 110.726 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 | 8.8831 | 8.8831 | 8.8831 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030648 | 0.030648 | 0.030648 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10616 | 0.10616 | 0.10616 | 0.0 | 1.18 Other | | 0.01135 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273336 ave 273336 max 273336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273336 Ave neighs/atom = 136.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.78268220031, Press = 3.64768108044265 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16009.02 -16009.02 -16092.865 -16092.865 324.48726 324.48726 36144.91 36144.91 892.89615 892.89615 25000 -16005.758 -16005.758 -16092.238 -16092.238 334.68415 334.68415 36166.522 36166.522 4.7854417 4.7854417 Loop time of 9.17655 on 1 procs for 1000 steps with 2000 atoms Performance: 9.415 ns/day, 2.549 hours/ns, 108.973 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9696 | 8.9696 | 8.9696 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070199 | 0.070199 | 0.070199 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12545 | 0.12545 | 0.12545 | 0.0 | 1.37 Other | | 0.01127 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5395 ave 5395 max 5395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273438 ave 273438 max 273438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273438 Ave neighs/atom = 136.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.770585257248, Press = -0.70263001663134 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16005.758 -16005.758 -16092.238 -16092.238 334.68415 334.68415 36166.522 36166.522 4.7854417 4.7854417 26000 -16005.642 -16005.642 -16092.013 -16092.013 334.26182 334.26182 36172.764 36172.764 -434.98366 -434.98366 Loop time of 8.58349 on 1 procs for 1000 steps with 2000 atoms Performance: 10.066 ns/day, 2.384 hours/ns, 116.503 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4213 | 8.4213 | 8.4213 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030374 | 0.030374 | 0.030374 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12034 | 0.12034 | 0.12034 | 0.0 | 1.40 Other | | 0.01144 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273368 ave 273368 max 273368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273368 Ave neighs/atom = 136.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.682397695635, Press = 2.44926293977454 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16005.642 -16005.642 -16092.013 -16092.013 334.26182 334.26182 36172.764 36172.764 -434.98366 -434.98366 27000 -16007.859 -16007.859 -16092.602 -16092.602 327.96298 327.96298 36143.568 36143.568 882.02373 882.02373 Loop time of 9.66318 on 1 procs for 1000 steps with 2000 atoms Performance: 8.941 ns/day, 2.684 hours/ns, 103.486 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5059 | 9.5059 | 9.5059 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050344 | 0.050344 | 0.050344 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.095561 | 0.095561 | 0.095561 | 0.0 | 0.99 Other | | 0.01131 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399 ave 5399 max 5399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273412 ave 273412 max 273412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273412 Ave neighs/atom = 136.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.717678159615, Press = 0.0706415675665791 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16007.859 -16007.859 -16092.602 -16092.602 327.96298 327.96298 36143.568 36143.568 882.02373 882.02373 28000 -16001.545 -16001.545 -16091.344 -16091.344 347.53082 347.53082 36204.528 36204.528 -1566.7729 -1566.7729 Loop time of 8.0192 on 1 procs for 1000 steps with 2000 atoms Performance: 10.774 ns/day, 2.228 hours/ns, 124.701 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8322 | 7.8322 | 7.8322 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050165 | 0.050165 | 0.050165 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12541 | 0.12541 | 0.12541 | 0.0 | 1.56 Other | | 0.01142 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273490 ave 273490 max 273490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273490 Ave neighs/atom = 136.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.779229738608, Press = 1.40602261154745 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16001.545 -16001.545 -16091.344 -16091.344 347.53082 347.53082 36204.528 36204.528 -1566.7729 -1566.7729 29000 -16005.629 -16005.629 -16090.658 -16090.658 329.07119 329.07119 36177.989 36177.989 -512.90132 -512.90132 Loop time of 8.9097 on 1 procs for 1000 steps with 2000 atoms Performance: 9.697 ns/day, 2.475 hours/ns, 112.237 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7129 | 8.7129 | 8.7129 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069986 | 0.069986 | 0.069986 | 0.0 | 0.79 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11563 | 0.11563 | 0.11563 | 0.0 | 1.30 Other | | 0.01117 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273208 ave 273208 max 273208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273208 Ave neighs/atom = 136.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.703820266116, Press = 1.28407872640849 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16005.629 -16005.629 -16090.658 -16090.658 329.07119 329.07119 36177.989 36177.989 -512.90132 -512.90132 30000 -16007.232 -16007.232 -16092.191 -16092.191 328.79817 328.79817 36097.092 36097.092 3616.0286 3616.0286 Loop time of 8.05756 on 1 procs for 1000 steps with 2000 atoms Performance: 10.723 ns/day, 2.238 hours/ns, 124.107 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.848 | 7.848 | 7.848 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050122 | 0.050122 | 0.050122 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12788 | 0.12788 | 0.12788 | 0.0 | 1.59 Other | | 0.0315 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273402 ave 273402 max 273402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273402 Ave neighs/atom = 136.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.693884311532, Press = 0.363647893481812 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16007.232 -16007.232 -16092.191 -16092.191 328.79817 328.79817 36097.092 36097.092 3616.0286 3616.0286 31000 -16009.642 -16009.642 -16092.383 -16092.383 320.21529 320.21529 36233.279 36233.279 -3622.9927 -3622.9927 Loop time of 7.21492 on 1 procs for 1000 steps with 2000 atoms Performance: 11.975 ns/day, 2.004 hours/ns, 138.602 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0256 | 7.0256 | 7.0256 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089934 | 0.089934 | 0.089934 | 0.0 | 1.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.087983 | 0.087983 | 0.087983 | 0.0 | 1.22 Other | | 0.01136 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273550 ave 273550 max 273550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273550 Ave neighs/atom = 136.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.66981678192, Press = 0.890471970190906 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16009.642 -16009.642 -16092.383 -16092.383 320.21529 320.21529 36233.279 36233.279 -3622.9927 -3622.9927 32000 -16007.178 -16007.178 -16092.64 -16092.64 330.74501 330.74501 36156.099 36156.099 372.02795 372.02795 Loop time of 7.15772 on 1 procs for 1000 steps with 2000 atoms Performance: 12.071 ns/day, 1.988 hours/ns, 139.709 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 | 6.9123 | 6.9123 | 6.9123 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030559 | 0.030559 | 0.030559 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20337 | 0.20337 | 0.20337 | 0.0 | 2.84 Other | | 0.01151 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273182 ave 273182 max 273182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273182 Ave neighs/atom = 136.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.668863412861, Press = 2.84613506340148 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16007.178 -16007.178 -16092.64 -16092.64 330.74501 330.74501 36156.099 36156.099 372.02795 372.02795 33000 -16003.449 -16003.449 -16091.492 -16091.492 340.73264 340.73264 36150.903 36150.903 869.80986 869.80986 Loop time of 9.4028 on 1 procs for 1000 steps with 2000 atoms Performance: 9.189 ns/day, 2.612 hours/ns, 106.351 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 | 9.1096 | 9.1096 | 9.1096 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051024 | 0.051024 | 0.051024 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21037 | 0.21037 | 0.21037 | 0.0 | 2.24 Other | | 0.0318 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273358 ave 273358 max 273358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273358 Ave neighs/atom = 136.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.66277423212, Press = 1.59964246001941 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16003.449 -16003.449 -16091.492 -16091.492 340.73264 340.73264 36150.903 36150.903 869.80986 869.80986 34000 -16004.712 -16004.712 -16091.43 -16091.43 335.60906 335.60906 36207.612 36207.612 -2349.6754 -2349.6754 Loop time of 10.6123 on 1 procs for 1000 steps with 2000 atoms Performance: 8.141 ns/day, 2.948 hours/ns, 94.230 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.379 | 10.379 | 10.379 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07129 | 0.07129 | 0.07129 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 1.42 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273412 ave 273412 max 273412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273412 Ave neighs/atom = 136.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.613935142683, Press = 1.25180728158103 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16004.712 -16004.712 -16091.43 -16091.43 335.60906 335.60906 36207.612 36207.612 -2349.6754 -2349.6754 35000 -16007.669 -16007.669 -16093.073 -16093.073 330.5204 330.5204 36089.981 36089.981 3856.7242 3856.7242 Loop time of 10.1561 on 1 procs for 1000 steps with 2000 atoms Performance: 8.507 ns/day, 2.821 hours/ns, 98.463 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 | 9.9622 | 9.9622 | 9.9622 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03195 | 0.03195 | 0.03195 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 1.48 Other | | 0.01179 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273368 ave 273368 max 273368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273368 Ave neighs/atom = 136.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.542915885423, Press = 2.07652618345248 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16007.669 -16007.669 -16093.073 -16093.073 330.5204 330.5204 36089.981 36089.981 3856.7242 3856.7242 36000 -16005.548 -16005.548 -16089.536 -16089.536 325.04259 325.04259 36221.49 36221.49 -2569.0703 -2569.0703 Loop time of 10.3818 on 1 procs for 1000 steps with 2000 atoms Performance: 8.322 ns/day, 2.884 hours/ns, 96.322 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.148 | 10.148 | 10.148 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051015 | 0.051015 | 0.051015 | 0.0 | 0.49 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.17075 | 0.17075 | 0.17075 | 0.0 | 1.64 Other | | 0.01184 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273598 ave 273598 max 273598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273598 Ave neighs/atom = 136.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.553573019541, Press = 0.168832112287407 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16005.548 -16005.548 -16089.536 -16089.536 325.04259 325.04259 36221.49 36221.49 -2569.0703 -2569.0703 37000 -16005.491 -16005.491 -16093.037 -16093.037 338.81317 338.81317 36143.75 36143.75 1064.293 1064.293 Loop time of 10.5501 on 1 procs for 1000 steps with 2000 atoms Performance: 8.189 ns/day, 2.931 hours/ns, 94.785 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.298 | 10.298 | 10.298 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031024 | 0.031024 | 0.031024 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20976 | 0.20976 | 0.20976 | 0.0 | 1.99 Other | | 0.01175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273344 ave 273344 max 273344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273344 Ave neighs/atom = 136.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50222668726, Press = 2.24593277780401 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16005.491 -16005.491 -16093.037 -16093.037 338.81317 338.81317 36143.75 36143.75 1064.293 1064.293 38000 -16010.69 -16010.69 -16095.706 -16095.706 329.02115 329.02115 36153.789 36153.789 178.79412 178.79412 Loop time of 10.0497 on 1 procs for 1000 steps with 2000 atoms Performance: 8.597 ns/day, 2.792 hours/ns, 99.505 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 | 9.7566 | 9.7566 | 9.7566 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070744 | 0.070744 | 0.070744 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21057 | 0.21057 | 0.21057 | 0.0 | 2.10 Other | | 0.0118 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273370 ave 273370 max 273370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273370 Ave neighs/atom = 136.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426568921306, Press = 0.822523665607126 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16010.69 -16010.69 -16095.706 -16095.706 329.02115 329.02115 36153.789 36153.789 178.79412 178.79412 39000 -16005.708 -16005.708 -16091.638 -16091.638 332.55838 332.55838 36146.834 36146.834 774.43914 774.43914 Loop time of 10.1166 on 1 procs for 1000 steps with 2000 atoms Performance: 8.540 ns/day, 2.810 hours/ns, 98.847 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 | 9.8122 | 9.8122 | 9.8122 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091049 | 0.091049 | 0.091049 | 0.0 | 0.90 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20159 | 0.20159 | 0.20159 | 0.0 | 1.99 Other | | 0.01174 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273288 ave 273288 max 273288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273288 Ave neighs/atom = 136.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.451875560992, Press = 0.202096345134731 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16005.708 -16005.708 -16091.638 -16091.638 332.55838 332.55838 36146.834 36146.834 774.43914 774.43914 40000 -16006.951 -16006.951 -16094.203 -16094.203 337.67148 337.67148 36150.996 36150.996 425.32475 425.32475 Loop time of 9.5845 on 1 procs for 1000 steps with 2000 atoms Performance: 9.015 ns/day, 2.662 hours/ns, 104.335 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3711 | 9.3711 | 9.3711 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03126 | 0.03126 | 0.03126 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 1.56 Other | | 0.03222 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273510 ave 273510 max 273510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273510 Ave neighs/atom = 136.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465051077864, Press = 2.94227244542573 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16006.951 -16006.951 -16094.203 -16094.203 337.67148 337.67148 36150.996 36150.996 425.32475 425.32475 41000 -16002.42 -16002.42 -16090.287 -16090.287 340.0558 340.0558 36158.657 36158.657 283.35183 283.35183 Loop time of 11.7239 on 1 procs for 1000 steps with 2000 atoms Performance: 7.370 ns/day, 3.257 hours/ns, 85.296 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 | 11.428 | 11.428 | 11.428 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051985 | 0.051985 | 0.051985 | 0.0 | 0.44 Output | 0.020079 | 0.020079 | 0.020079 | 0.0 | 0.17 Modify | 0.19166 | 0.19166 | 0.19166 | 0.0 | 1.63 Other | | 0.03227 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273314 ave 273314 max 273314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273314 Ave neighs/atom = 136.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.524101099316, Press = -1.47222187729243 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16002.42 -16002.42 -16090.287 -16090.287 340.0558 340.0558 36158.657 36158.657 283.35183 283.35183 42000 -16006.78 -16006.78 -16093.835 -16093.835 336.91161 336.91161 36160.821 36160.821 211.65078 211.65078 Loop time of 12.2165 on 1 procs for 1000 steps with 2000 atoms Performance: 7.072 ns/day, 3.393 hours/ns, 81.856 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.939 | 11.939 | 11.939 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09205 | 0.09205 | 0.09205 | 0.0 | 0.75 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17287 | 0.17287 | 0.17287 | 0.0 | 1.42 Other | | 0.01232 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273434 ave 273434 max 273434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273434 Ave neighs/atom = 136.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532877331712, Press = 2.36990110579719 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16006.78 -16006.78 -16093.835 -16093.835 336.91161 336.91161 36160.821 36160.821 211.65078 211.65078 43000 -16007.19 -16007.19 -16092.916 -16092.916 331.76827 331.76827 36169.077 36169.077 -165.27653 -165.27653 Loop time of 11.7864 on 1 procs for 1000 steps with 2000 atoms Performance: 7.331 ns/day, 3.274 hours/ns, 84.844 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.51 | 11.51 | 11.51 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051993 | 0.051993 | 0.051993 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21257 | 0.21257 | 0.21257 | 0.0 | 1.80 Other | | 0.01223 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273302 ave 273302 max 273302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273302 Ave neighs/atom = 136.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.483050622131, Press = 0.674552975852435 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16007.19 -16007.19 -16092.916 -16092.916 331.76827 331.76827 36169.077 36169.077 -165.27653 -165.27653 44000 -16004.567 -16004.567 -16089.172 -16089.172 327.4285 327.4285 36163.961 36163.961 240.44247 240.44247 Loop time of 12.0003 on 1 procs for 1000 steps with 2000 atoms Performance: 7.200 ns/day, 3.333 hours/ns, 83.331 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.701 | 11.701 | 11.701 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12218 | 0.12218 | 0.12218 | 0.0 | 1.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 1.37 Other | | 0.01215 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399 ave 5399 max 5399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273414 ave 273414 max 273414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273414 Ave neighs/atom = 136.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.490904337642, Press = 2.14125900105424 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16004.567 -16004.567 -16089.172 -16089.172 327.4285 327.4285 36163.961 36163.961 240.44247 240.44247 45000 -16007.854 -16007.854 -16092.262 -16092.262 326.66693 326.66693 36112.789 36112.789 2553.433 2553.433 Loop time of 10.4794 on 1 procs for 1000 steps with 2000 atoms Performance: 8.245 ns/day, 2.911 hours/ns, 95.425 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 | 10.226 | 10.226 | 10.226 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088973 | 0.088973 | 0.088973 | 0.0 | 0.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15219 | 0.15219 | 0.15219 | 0.0 | 1.45 Other | | 0.01226 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273384 ave 273384 max 273384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273384 Ave neighs/atom = 136.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533878505784, Press = -0.311989174638978 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16007.854 -16007.854 -16092.262 -16092.262 326.66693 326.66693 36112.789 36112.789 2553.433 2553.433 46000 -16004.424 -16004.424 -16092.249 -16092.249 339.89138 339.89138 36179.964 36179.964 -840.12355 -840.12355 Loop time of 13.2831 on 1 procs for 1000 steps with 2000 atoms Performance: 6.504 ns/day, 3.690 hours/ns, 75.283 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.78 | 12.78 | 12.78 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22614 | 0.22614 | 0.22614 | 0.0 | 1.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26495 | 0.26495 | 0.26495 | 0.0 | 1.99 Other | | 0.01244 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273582 ave 273582 max 273582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273582 Ave neighs/atom = 136.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.585834142292, Press = 1.41390969993027 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16004.424 -16004.424 -16092.249 -16092.249 339.89138 339.89138 36179.964 36179.964 -840.12355 -840.12355 47000 -16008.422 -16008.422 -16092.58 -16092.58 325.70032 325.70032 36144.467 36144.467 920.31993 920.31993 Loop time of 13.1869 on 1 procs for 1000 steps with 2000 atoms Performance: 6.552 ns/day, 3.663 hours/ns, 75.833 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.928 | 12.928 | 12.928 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052469 | 0.052469 | 0.052469 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 1.16 Other | | 0.05247 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273298 ave 273298 max 273298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273298 Ave neighs/atom = 136.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.585080809094, Press = 0.810192572202968 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16008.422 -16008.422 -16092.58 -16092.58 325.70032 325.70032 36144.467 36144.467 920.31993 920.31993 48000 -16008.982 -16008.982 -16093.421 -16093.421 326.78452 326.78452 36189.438 36189.438 -1400.2713 -1400.2713 Loop time of 13.8827 on 1 procs for 1000 steps with 2000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.032 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 | 13.495 | 13.495 | 13.495 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13269 | 0.13269 | 0.13269 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22303 | 0.22303 | 0.22303 | 0.0 | 1.61 Other | | 0.0324 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273360 ave 273360 max 273360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273360 Ave neighs/atom = 136.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.560171792245, Press = 0.421178957234648 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16008.982 -16008.982 -16093.421 -16093.421 326.78452 326.78452 36189.438 36189.438 -1400.2713 -1400.2713 49000 -16007.67 -16007.67 -16095.406 -16095.406 339.54829 339.54829 36112.059 36112.059 2651.7432 2651.7432 Loop time of 12.9445 on 1 procs for 1000 steps with 2000 atoms Performance: 6.675 ns/day, 3.596 hours/ns, 77.253 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.487 | 12.487 | 12.487 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.93 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32445 | 0.32445 | 0.32445 | 0.0 | 2.51 Other | | 0.01254 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273314 ave 273314 max 273314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273314 Ave neighs/atom = 136.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561463352317, Press = 2.33077793457808 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16007.67 -16007.67 -16095.406 -16095.406 339.54829 339.54829 36112.059 36112.059 2651.7432 2651.7432 50000 -16009.688 -16009.688 -16093.517 -16093.517 324.42625 324.42625 36154.556 36154.556 281.45893 281.45893 Loop time of 14.8809 on 1 procs for 1000 steps with 2000 atoms Performance: 5.806 ns/day, 4.134 hours/ns, 67.200 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.39 | 14.39 | 14.39 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21348 | 0.21348 | 0.21348 | 0.0 | 1.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20405 | 0.20405 | 0.20405 | 0.0 | 1.37 Other | | 0.0729 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273400 ave 273400 max 273400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273400 Ave neighs/atom = 136.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.575300099648, Press = 0.0719024524036469 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16009.688 -16009.688 -16093.517 -16093.517 324.42625 324.42625 36154.556 36154.556 281.45893 281.45893 51000 -16005.666 -16005.666 -16091.565 -16091.565 332.44024 332.44024 36166.845 36166.845 -348.3181 -348.3181 Loop time of 14.2679 on 1 procs for 1000 steps with 2000 atoms Performance: 6.056 ns/day, 3.963 hours/ns, 70.087 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.97 | 13.97 | 13.97 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052745 | 0.052745 | 0.052745 | 0.0 | 0.37 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23302 | 0.23302 | 0.23302 | 0.0 | 1.63 Other | | 0.01236 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273372 ave 273372 max 273372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273372 Ave neighs/atom = 136.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.507880983491, Press = 0.859187677736435 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16005.666 -16005.666 -16091.565 -16091.565 332.44024 332.44024 36166.845 36166.845 -348.3181 -348.3181 52000 -16007.187 -16007.187 -16092.603 -16092.603 330.5701 330.5701 36173.332 36173.332 -502.75538 -502.75538 Loop time of 14.1786 on 1 procs for 1000 steps with 2000 atoms Performance: 6.094 ns/day, 3.939 hours/ns, 70.529 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.7 | 13.7 | 13.7 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17265 | 0.17265 | 0.17265 | 0.0 | 1.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29324 | 0.29324 | 0.29324 | 0.0 | 2.07 Other | | 0.01252 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403 ave 5403 max 5403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273532 ave 273532 max 273532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273532 Ave neighs/atom = 136.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.484072612455, Press = 0.438068039010589 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16007.187 -16007.187 -16092.603 -16092.603 330.5701 330.5701 36173.332 36173.332 -502.75538 -502.75538 53000 -16006.607 -16006.607 -16093.339 -16093.339 335.6591 335.6591 36149.625 36149.625 543.61379 543.61379 Loop time of 13.457 on 1 procs for 1000 steps with 2000 atoms Performance: 6.420 ns/day, 3.738 hours/ns, 74.311 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.198 | 13.198 | 13.198 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032729 | 0.032729 | 0.032729 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21401 | 0.21401 | 0.21401 | 0.0 | 1.59 Other | | 0.01254 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273280 ave 273280 max 273280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273280 Ave neighs/atom = 136.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476790068944, Press = 1.52899271081809 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16006.607 -16006.607 -16093.339 -16093.339 335.6591 335.6591 36149.625 36149.625 543.61379 543.61379 54000 -16004.367 -16004.367 -16091.119 -16091.119 335.73991 335.73991 36178.893 36178.893 -935.8998 -935.8998 Loop time of 13.4229 on 1 procs for 1000 steps with 2000 atoms Performance: 6.437 ns/day, 3.729 hours/ns, 74.500 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.135 | 13.135 | 13.135 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12244 | 0.12244 | 0.12244 | 0.0 | 0.91 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15303 | 0.15303 | 0.15303 | 0.0 | 1.14 Other | | 0.01239 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273482 ave 273482 max 273482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273482 Ave neighs/atom = 136.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.535661281775, Press = -0.624104569390844 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16004.367 -16004.367 -16091.119 -16091.119 335.73991 335.73991 36178.893 36178.893 -935.8998 -935.8998 55000 -16007.802 -16007.802 -16092.017 -16092.017 325.92336 325.92336 36169.612 36169.612 -452.29265 -452.29265 Loop time of 13.4792 on 1 procs for 1000 steps with 2000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.188 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.13 | 13.13 | 13.13 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072797 | 0.072797 | 0.072797 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24384 | 0.24384 | 0.24384 | 0.0 | 1.81 Other | | 0.03255 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273518 ave 273518 max 273518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273518 Ave neighs/atom = 136.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.543014621098, Press = 1.97865334575812 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16007.802 -16007.802 -16092.017 -16092.017 325.92336 325.92336 36169.612 36169.612 -452.29265 -452.29265 56000 -16006.542 -16006.542 -16093.071 -16093.071 334.876 334.876 36117.04 36117.04 2515.9694 2515.9694 Loop time of 12.8973 on 1 procs for 1000 steps with 2000 atoms Performance: 6.699 ns/day, 3.583 hours/ns, 77.536 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 | 12.499 | 12.499 | 12.499 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13285 | 0.13285 | 0.13285 | 0.0 | 1.03 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.25259 | 0.25259 | 0.25259 | 0.0 | 1.96 Other | | 0.01259 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273470 ave 273470 max 273470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273470 Ave neighs/atom = 136.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.58460022854, Press = 0.270730025477752 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16006.542 -16006.542 -16093.071 -16093.071 334.876 334.876 36117.04 36117.04 2515.9694 2515.9694 57000 -16008.653 -16008.653 -16093.243 -16093.243 327.37232 327.37232 36173.882 36173.882 -675.13687 -675.13687 Loop time of 12.9085 on 1 procs for 1000 steps with 2000 atoms Performance: 6.693 ns/day, 3.586 hours/ns, 77.468 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.612 | 12.612 | 12.612 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031988 | 0.031988 | 0.031988 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25276 | 0.25276 | 0.25276 | 0.0 | 1.96 Other | | 0.01223 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273486 ave 273486 max 273486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273486 Ave neighs/atom = 136.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.572244059532, Press = 0.753123708876311 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16008.653 -16008.653 -16093.243 -16093.243 327.37232 327.37232 36173.882 36173.882 -675.13687 -675.13687 58000 -16005.523 -16005.523 -16090.29 -16090.29 328.05613 328.05613 36155.416 36155.416 972.44381 972.44381 Loop time of 13.3652 on 1 procs for 1000 steps with 2000 atoms Performance: 6.465 ns/day, 3.713 hours/ns, 74.821 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.107 | 13.107 | 13.107 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052582 | 0.052582 | 0.052582 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17349 | 0.17349 | 0.17349 | 0.0 | 1.30 Other | | 0.03249 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273344 ave 273344 max 273344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273344 Ave neighs/atom = 136.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.543635800699, Press = 0.830723841310398 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16005.523 -16005.523 -16090.29 -16090.29 328.05613 328.05613 36155.416 36155.416 972.44381 972.44381 59000 -16009.884 -16009.884 -16094.931 -16094.931 329.1421 329.1421 36213.23 36213.23 -2639.4536 -2639.4536 Loop time of 13.5461 on 1 procs for 1000 steps with 2000 atoms Performance: 6.378 ns/day, 3.763 hours/ns, 73.822 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.3 | 13.3 | 13.3 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071908 | 0.071908 | 0.071908 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 1.20 Other | | 0.0123 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273402 ave 273402 max 273402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273402 Ave neighs/atom = 136.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.492010557503, Press = -0.785619408169658 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16009.884 -16009.884 -16094.931 -16094.931 329.1421 329.1421 36213.23 36213.23 -2639.4536 -2639.4536 60000 -16006.243 -16006.243 -16093.373 -16093.373 337.20243 337.20243 36120.054 36120.054 2052.4584 2052.4584 Loop time of 13.2169 on 1 procs for 1000 steps with 2000 atoms Performance: 6.537 ns/day, 3.671 hours/ns, 75.661 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.919 | 12.919 | 12.919 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072352 | 0.072352 | 0.072352 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21311 | 0.21311 | 0.21311 | 0.0 | 1.61 Other | | 0.01245 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273154 ave 273154 max 273154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273154 Ave neighs/atom = 136.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44474915125, Press = 2.29313530748798 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16006.243 -16006.243 -16093.373 -16093.373 337.20243 337.20243 36120.054 36120.054 2052.4584 2052.4584 61000 -16009.118 -16009.118 -16094.163 -16094.163 329.13312 329.13312 36171.919 36171.919 -347.92793 -347.92793 Loop time of 12.9767 on 1 procs for 1000 steps with 2000 atoms Performance: 6.658 ns/day, 3.605 hours/ns, 77.061 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.598 | 12.598 | 12.598 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092545 | 0.092545 | 0.092545 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2337 | 0.2337 | 0.2337 | 0.0 | 1.80 Other | | 0.05247 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273512 ave 273512 max 273512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273512 Ave neighs/atom = 136.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.458479242536, Press = 0.383497103004523 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16009.118 -16009.118 -16094.163 -16094.163 329.13312 329.13312 36171.919 36171.919 -347.92793 -347.92793 62000 -16005.104 -16005.104 -16091.29 -16091.29 333.54718 333.54718 36165.589 36165.589 109.86326 109.86326 Loop time of 13.7138 on 1 procs for 1000 steps with 2000 atoms Performance: 6.300 ns/day, 3.809 hours/ns, 72.919 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.385 | 13.385 | 13.385 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052567 | 0.052567 | 0.052567 | 0.0 | 0.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.2545 | 0.2545 | 0.2545 | 0.0 | 1.86 Other | | 0.02171 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403 ave 5403 max 5403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273206 ave 273206 max 273206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273206 Ave neighs/atom = 136.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.400608897859, Press = 1.21115057034469 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16005.104 -16005.104 -16091.29 -16091.29 333.54718 333.54718 36165.589 36165.589 109.86326 109.86326 63000 -16010.599 -16010.599 -16095.398 -16095.398 328.17994 328.17994 36133.381 36133.381 1557.3635 1557.3635 Loop time of 14.6896 on 1 procs for 1000 steps with 2000 atoms Performance: 5.882 ns/day, 4.080 hours/ns, 68.075 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.269 | 14.269 | 14.269 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032937 | 0.032937 | 0.032937 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.37568 | 0.37568 | 0.37568 | 0.0 | 2.56 Other | | 0.01237 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273354 ave 273354 max 273354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273354 Ave neighs/atom = 136.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371276024507, Press = 0.246020107769753 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16010.599 -16010.599 -16095.398 -16095.398 328.17994 328.17994 36133.381 36133.381 1557.3635 1557.3635 64000 -16004.717 -16004.717 -16089.255 -16089.255 327.16997 327.16997 36192.392 36192.392 -1117.7851 -1117.7851 Loop time of 15.1319 on 1 procs for 1000 steps with 2000 atoms Performance: 5.710 ns/day, 4.203 hours/ns, 66.085 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.814 | 14.814 | 14.814 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19306 | 0.19306 | 0.19306 | 0.0 | 1.28 Other | | 0.0125 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273304 ave 273304 max 273304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273304 Ave neighs/atom = 136.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37343381691, Press = 1.79842729368937 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16004.717 -16004.717 -16089.255 -16089.255 327.16997 327.16997 36192.392 36192.392 -1117.7851 -1117.7851 65000 -16004.711 -16004.711 -16092.298 -16092.298 338.97138 338.97138 36127.779 36127.779 2037.8784 2037.8784 Loop time of 15.1389 on 1 procs for 1000 steps with 2000 atoms Performance: 5.707 ns/day, 4.205 hours/ns, 66.055 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.821 | 14.821 | 14.821 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091863 | 0.091863 | 0.091863 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19325 | 0.19325 | 0.19325 | 0.0 | 1.28 Other | | 0.03228 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273412 ave 273412 max 273412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273412 Ave neighs/atom = 136.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379298660015, Press = 0.278046668358066 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16004.711 -16004.711 -16092.298 -16092.298 338.97138 338.97138 36127.779 36127.779 2037.8784 2037.8784 66000 -16011.897 -16011.897 -16095.446 -16095.446 323.34391 323.34391 36177.995 36177.995 -717.53759 -717.53759 Loop time of 16.0676 on 1 procs for 1000 steps with 2000 atoms Performance: 5.377 ns/day, 4.463 hours/ns, 62.237 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.584 | 15.584 | 15.584 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1373 | 0.1373 | 0.1373 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31338 | 0.31338 | 0.31338 | 0.0 | 1.95 Other | | 0.03243 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273542 ave 273542 max 273542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273542 Ave neighs/atom = 136.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368237333429, Press = 0.828992537596491 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16011.897 -16011.897 -16095.446 -16095.446 323.34391 323.34391 36177.995 36177.995 -717.53759 -717.53759 67000 -16005.692 -16005.692 -16091.409 -16091.409 331.73261 331.73261 36180.65 36180.65 -677.82352 -677.82352 Loop time of 15.4795 on 1 procs for 1000 steps with 2000 atoms Performance: 5.582 ns/day, 4.300 hours/ns, 64.601 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.981 | 14.981 | 14.981 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21207 | 0.21207 | 0.21207 | 0.0 | 1.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23365 | 0.23365 | 0.23365 | 0.0 | 1.51 Other | | 0.0523 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273124 ave 273124 max 273124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273124 Ave neighs/atom = 136.562 Neighbor list builds = 0 Dangerous builds = 0 36163.8782650007 LAMMPS calculation completed