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 = 5.24851 5.24851 5.24851 Created orthogonal box = (0 0 0) to (52.4851 52.4851 52.4851) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00949907 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 144579.877647162 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 = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 15.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -215.16593 -215.16593 -346.02203 -346.02203 253.15 253.15 144579.88 144579.88 966.73067 966.73067 1000 -83.516385 -83.516385 -203.83205 -203.83205 232.7588 232.7588 197371.47 197371.47 1475.2292 1475.2292 Loop time of 83.2732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.131 hours/ns, 12.009 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.02 | 81.02 | 81.02 | 0.0 | 97.29 Neigh | 1.5334 | 1.5334 | 1.5334 | 0.0 | 1.84 Comm | 0.26192 | 0.26192 | 0.26192 | 0.0 | 0.31 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33601 | 0.33601 | 0.33601 | 0.0 | 0.40 Other | | 0.1218 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10751 ave 10751 max 10751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28385e+06 ave 1.28385e+06 max 1.28385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1283854 Ave neighs/atom = 320.964 Neighbor list builds = 14 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -83.516385 -83.516385 -203.83205 -203.83205 232.7588 232.7588 197371.47 197371.47 1475.2292 1475.2292 2000 -23.33155 -23.33155 -153.00981 -153.00981 250.87138 250.87138 259023.39 259023.39 735.90837 735.90837 Loop time of 58.4086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.225 hours/ns, 17.121 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.493 | 56.493 | 56.493 | 0.0 | 96.72 Neigh | 1.2433 | 1.2433 | 1.2433 | 0.0 | 2.13 Comm | 0.21517 | 0.21517 | 0.21517 | 0.0 | 0.37 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43623 | 0.43623 | 0.43623 | 0.0 | 0.75 Other | | 0.02112 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 961718 ave 961718 max 961718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 961718 Ave neighs/atom = 240.429 Neighbor list builds = 17 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23.33155 -23.33155 -153.00981 -153.00981 250.87138 250.87138 259023.39 259023.39 735.90837 735.90837 3000 6.2254564 6.2254564 -125.26269 -125.26269 254.37274 254.37274 315844.9 315844.9 444.95612 444.95612 Loop time of 46.4825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.912 hours/ns, 21.513 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.821 | 44.821 | 44.821 | 0.0 | 96.43 Neigh | 1.0371 | 1.0371 | 1.0371 | 0.0 | 2.23 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 0.26 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43613 | 0.43613 | 0.43613 | 0.0 | 0.94 Other | | 0.06882 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8452 ave 8452 max 8452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788378 ave 788378 max 788378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788378 Ave neighs/atom = 197.095 Neighbor list builds = 15 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 6.2254564 6.2254564 -125.26269 -125.26269 254.37274 254.37274 315844.9 315844.9 444.95612 444.95612 4000 25.295086 25.295086 -106.24223 -106.24223 254.46785 254.46785 373492.12 373492.12 344.14 344.14 Loop time of 40.2173 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.171 hours/ns, 24.865 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.558 | 38.558 | 38.558 | 0.0 | 95.87 Neigh | 0.90203 | 0.90203 | 0.90203 | 0.0 | 2.24 Comm | 0.31179 | 0.31179 | 0.31179 | 0.0 | 0.78 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.38581 | 0.38581 | 0.38581 | 0.0 | 0.96 Other | | 0.06013 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7893 ave 7893 max 7893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673444 ave 673444 max 673444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673444 Ave neighs/atom = 168.361 Neighbor list builds = 14 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 25.295086 25.295086 -106.24223 -106.24223 254.46785 254.46785 373492.12 373492.12 344.14 344.14 5000 40.411758 40.411758 -90.615037 -90.615037 253.48022 253.48022 440706.54 440706.54 283.52707 283.52707 Loop time of 30.3778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.844 ns/day, 8.438 hours/ns, 32.919 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.192 | 29.192 | 29.192 | 0.0 | 96.10 Neigh | 0.67653 | 0.67653 | 0.67653 | 0.0 | 2.23 Comm | 0.14284 | 0.14284 | 0.14284 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30697 | 0.30697 | 0.30697 | 0.0 | 1.01 Other | | 0.05961 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568032 ave 568032 max 568032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568032 Ave neighs/atom = 142.008 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 255.120520806462, Press = 280.536595442448 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 40.411758 40.411758 -90.615037 -90.615037 253.48022 253.48022 440706.54 440706.54 283.52707 283.52707 6000 51.060041 51.060041 -78.428884 -78.428884 250.50511 250.50511 516481.19 516481.19 221.67945 221.67945 Loop time of 27.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 3.150 ns/day, 7.618 hours/ns, 36.462 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.195 | 26.195 | 26.195 | 0.0 | 95.51 Neigh | 0.58261 | 0.58261 | 0.58261 | 0.0 | 2.12 Comm | 0.088596 | 0.088596 | 0.088596 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47977 | 0.47977 | 0.47977 | 0.0 | 1.75 Other | | 0.07944 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6839 ave 6839 max 6839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 487284 ave 487284 max 487284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487284 Ave neighs/atom = 121.821 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.268128139866, Press = 242.418433414607 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 51.060041 51.060041 -78.428884 -78.428884 250.50511 250.50511 516481.19 516481.19 221.67945 221.67945 7000 64.654155 64.654155 -67.940568 -67.940568 256.51348 256.51348 604373.79 604373.79 189.06475 189.06475 Loop time of 22.3994 on 1 procs for 1000 steps with 4000 atoms Performance: 3.857 ns/day, 6.222 hours/ns, 44.644 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 | 21.386 | 21.386 | 21.386 | 0.0 | 95.48 Neigh | 0.52951 | 0.52951 | 0.52951 | 0.0 | 2.36 Comm | 0.096007 | 0.096007 | 0.096007 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35521 | 0.35521 | 0.35521 | 0.0 | 1.59 Other | | 0.03257 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6329 ave 6329 max 6329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414412 ave 414412 max 414412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414412 Ave neighs/atom = 103.603 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.22507415121, Press = 223.014457566266 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 64.654155 64.654155 -67.940568 -67.940568 256.51348 256.51348 604373.79 604373.79 189.06475 189.06475 8000 70.674105 70.674105 -58.061507 -58.061507 249.04777 249.04777 706021.38 706021.38 158.99373 158.99373 Loop time of 19.5451 on 1 procs for 1000 steps with 4000 atoms Performance: 4.421 ns/day, 5.429 hours/ns, 51.164 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.56 | 18.56 | 18.56 | 0.0 | 94.96 Neigh | 0.4946 | 0.4946 | 0.4946 | 0.0 | 2.53 Comm | 0.062888 | 0.062888 | 0.062888 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3988 | 0.3988 | 0.3988 | 0.0 | 2.04 Other | | 0.02855 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356008 ave 356008 max 356008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356008 Ave neighs/atom = 89.002 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.148597535252, Press = 206.327342321948 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 70.674105 70.674105 -58.061507 -58.061507 249.04777 249.04777 706021.38 706021.38 158.99373 158.99373 9000 79.412613 79.412613 -49.207628 -49.207628 248.82458 248.82458 824888.16 824888.16 144.3228 144.3228 Loop time of 16.7409 on 1 procs for 1000 steps with 4000 atoms Performance: 5.161 ns/day, 4.650 hours/ns, 59.734 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 | 15.847 | 15.847 | 15.847 | 0.0 | 94.66 Neigh | 0.36273 | 0.36273 | 0.36273 | 0.0 | 2.17 Comm | 0.099457 | 0.099457 | 0.099457 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37675 | 0.37675 | 0.37675 | 0.0 | 2.25 Other | | 0.05498 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392 ave 5392 max 5392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306156 ave 306156 max 306156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306156 Ave neighs/atom = 76.539 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.113070436156, Press = 192.167062800766 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 79.412613 79.412613 -49.207628 -49.207628 248.82458 248.82458 824888.16 824888.16 144.3228 144.3228 10000 89.640639 89.640639 -42.507378 -42.507378 255.6493 255.6493 965490.74 965490.74 118.78177 118.78177 Loop time of 14.0861 on 1 procs for 1000 steps with 4000 atoms Performance: 6.134 ns/day, 3.913 hours/ns, 70.992 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.332 | 13.332 | 13.332 | 0.0 | 94.64 Neigh | 0.3397 | 0.3397 | 0.3397 | 0.0 | 2.41 Comm | 0.07725 | 0.07725 | 0.07725 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2994 | 0.2994 | 0.2994 | 0.0 | 2.13 Other | | 0.03801 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260932 ave 260932 max 260932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260932 Ave neighs/atom = 65.233 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.137093773205, Press = 179.950818962563 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 89.640639 89.640639 -42.507378 -42.507378 255.6493 255.6493 965490.74 965490.74 118.78177 118.78177 11000 94.03351 94.03351 -36.561989 -36.561989 252.64585 252.64585 1127934.7 1127934.7 109.68055 109.68055 Loop time of 13.0678 on 1 procs for 1000 steps with 4000 atoms Performance: 6.612 ns/day, 3.630 hours/ns, 76.524 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.042 | 12.042 | 12.042 | 0.0 | 92.15 Neigh | 0.39336 | 0.39336 | 0.39336 | 0.0 | 3.01 Comm | 0.11545 | 0.11545 | 0.11545 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47935 | 0.47935 | 0.47935 | 0.0 | 3.67 Other | | 0.03795 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223610 ave 223610 max 223610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223610 Ave neighs/atom = 55.9025 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.177388679188, Press = 168.509275265479 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 94.03351 94.03351 -36.561989 -36.561989 252.64585 252.64585 1127934.7 1127934.7 109.68055 109.68055 12000 98.689739 98.689739 -31.485937 -31.485937 251.83367 251.83367 1323124.2 1323124.2 94.873644 94.873644 Loop time of 11.4238 on 1 procs for 1000 steps with 4000 atoms Performance: 7.563 ns/day, 3.173 hours/ns, 87.536 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.563 | 10.563 | 10.563 | 0.0 | 92.47 Neigh | 0.33211 | 0.33211 | 0.33211 | 0.0 | 2.91 Comm | 0.073774 | 0.073774 | 0.073774 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41711 | 0.41711 | 0.41711 | 0.0 | 3.65 Other | | 0.0374 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190712 ave 190712 max 190712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190712 Ave neighs/atom = 47.678 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.180364065371, Press = 158.70405575648 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 98.689739 98.689739 -31.485937 -31.485937 251.83367 251.83367 1323124.2 1323124.2 94.873644 94.873644 13000 104.70812 104.70812 -27.707847 -27.707847 256.16767 256.16767 1556344.4 1556344.4 80.906729 80.906729 Loop time of 10.2472 on 1 procs for 1000 steps with 4000 atoms Performance: 8.432 ns/day, 2.846 hours/ns, 97.587 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4813 | 9.4813 | 9.4813 | 0.0 | 92.53 Neigh | 0.26853 | 0.26853 | 0.26853 | 0.0 | 2.62 Comm | 0.092268 | 0.092268 | 0.092268 | 0.0 | 0.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36776 | 0.36776 | 0.36776 | 0.0 | 3.59 Other | | 0.03734 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162946 ave 162946 max 162946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162946 Ave neighs/atom = 40.7365 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.198112419354, Press = 149.868277975223 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 104.70812 104.70812 -27.707847 -27.707847 256.16767 256.16767 1556344.4 1556344.4 80.906729 80.906729 14000 105.76828 105.76828 -23.936236 -23.936236 250.92218 250.92218 1831756.8 1831756.8 69.237566 69.237566 Loop time of 8.53298 on 1 procs for 1000 steps with 4000 atoms Performance: 10.125 ns/day, 2.370 hours/ns, 117.192 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9215 | 7.9215 | 7.9215 | 0.0 | 92.83 Neigh | 0.23784 | 0.23784 | 0.23784 | 0.0 | 2.79 Comm | 0.060222 | 0.060222 | 0.060222 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2967 | 0.2967 | 0.2967 | 0.0 | 3.48 Other | | 0.01671 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3990 ave 3990 max 3990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138752 ave 138752 max 138752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138752 Ave neighs/atom = 34.688 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.149018184074, Press = 141.651716940017 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 105.76828 105.76828 -23.936236 -23.936236 250.92218 250.92218 1831756.8 1831756.8 69.237566 69.237566 15000 110.38163 110.38163 -20.14347 -20.14347 252.50965 252.50965 2152839.8 2152839.8 60.090504 60.090504 Loop time of 7.51122 on 1 procs for 1000 steps with 4000 atoms Performance: 11.503 ns/day, 2.086 hours/ns, 133.134 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7772 | 6.7772 | 6.7772 | 0.0 | 90.23 Neigh | 0.31328 | 0.31328 | 0.31328 | 0.0 | 4.17 Comm | 0.068907 | 0.068907 | 0.068907 | 0.0 | 0.92 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.29523 | 0.29523 | 0.29523 | 0.0 | 3.93 Other | | 0.05651 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117816 ave 117816 max 117816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117816 Ave neighs/atom = 29.454 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.157458242424, Press = 133.919397040888 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 110.38163 110.38163 -20.14347 -20.14347 252.50965 252.50965 2152839.8 2152839.8 60.090504 60.090504 16000 113.31093 113.31093 -17.208975 -17.208975 252.49961 252.49961 2532216.4 2532216.4 52.450036 52.450036 Loop time of 6.08205 on 1 procs for 1000 steps with 4000 atoms Performance: 14.206 ns/day, 1.689 hours/ns, 164.418 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.29 | 5.29 | 5.29 | 0.0 | 86.98 Neigh | 0.30268 | 0.30268 | 0.30268 | 0.0 | 4.98 Comm | 0.067291 | 0.067291 | 0.067291 | 0.0 | 1.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33583 | 0.33583 | 0.33583 | 0.0 | 5.52 Other | | 0.08623 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3527 ave 3527 max 3527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100210 ave 100210 max 100210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100210 Ave neighs/atom = 25.0525 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.041637424749, Press = 126.804507654513 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 113.31093 113.31093 -17.208975 -17.208975 252.49961 252.49961 2532216.4 2532216.4 52.450036 52.450036 17000 114.99075 114.99075 -15.373445 -15.373445 252.19838 252.19838 2978680.4 2978680.4 42.657712 42.657712 Loop time of 5.82604 on 1 procs for 1000 steps with 4000 atoms Performance: 14.830 ns/day, 1.618 hours/ns, 171.643 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 | 5.0831 | 5.0831 | 5.0831 | 0.0 | 87.25 Neigh | 0.2758 | 0.2758 | 0.2758 | 0.0 | 4.73 Comm | 0.045799 | 0.045799 | 0.045799 | 0.0 | 0.79 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38533 | 0.38533 | 0.38533 | 0.0 | 6.61 Other | | 0.036 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85374 ave 85374 max 85374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85374 Ave neighs/atom = 21.3435 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.945465150392, Press = 120.207550052285 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 114.99075 114.99075 -15.373445 -15.373445 252.19838 252.19838 2978680.4 2978680.4 42.657712 42.657712 18000 118.39894 118.39894 -12.673254 -12.673254 253.56805 253.56805 3506691.7 3506691.7 37.343472 37.343472 Loop time of 5.32405 on 1 procs for 1000 steps with 4000 atoms Performance: 16.228 ns/day, 1.479 hours/ns, 187.827 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6419 | 4.6419 | 4.6419 | 0.0 | 87.19 Neigh | 0.30426 | 0.30426 | 0.30426 | 0.0 | 5.71 Comm | 0.085132 | 0.085132 | 0.085132 | 0.0 | 1.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27699 | 0.27699 | 0.27699 | 0.0 | 5.20 Other | | 0.01578 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3158 ave 3158 max 3158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72118 ave 72118 max 72118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72118 Ave neighs/atom = 18.0295 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.854714089307, Press = 114.130885502242 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 118.39894 118.39894 -12.673254 -12.673254 253.56805 253.56805 3506691.7 3506691.7 37.343472 37.343472 19000 120.89809 120.89809 -10.485497 -10.485497 254.17045 254.17045 4129772.7 4129772.7 33.184004 33.184004 Loop time of 4.59916 on 1 procs for 1000 steps with 4000 atoms Performance: 18.786 ns/day, 1.278 hours/ns, 217.431 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 | 3.9902 | 3.9902 | 3.9902 | 0.0 | 86.76 Neigh | 0.19684 | 0.19684 | 0.19684 | 0.0 | 4.28 Comm | 0.083349 | 0.083349 | 0.083349 | 0.0 | 1.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27342 | 0.27342 | 0.27342 | 0.0 | 5.94 Other | | 0.0553 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60976 ave 60976 max 60976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60976 Ave neighs/atom = 15.244 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.871356285205, Press = 108.507482569549 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 120.89809 120.89809 -10.485497 -10.485497 254.17045 254.17045 4129772.7 4129772.7 33.184004 33.184004 20000 121.3689 121.3689 -9.3291198 -9.3291198 252.84418 252.84418 4866127 4866127 27.695947 27.695947 Loop time of 4.24554 on 1 procs for 1000 steps with 4000 atoms Performance: 20.351 ns/day, 1.179 hours/ns, 235.541 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5427 | 3.5427 | 3.5427 | 0.0 | 83.45 Neigh | 0.20862 | 0.20862 | 0.20862 | 0.0 | 4.91 Comm | 0.083983 | 0.083983 | 0.083983 | 0.0 | 1.98 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37489 | 0.37489 | 0.37489 | 0.0 | 8.83 Other | | 0.0353 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788 ave 2788 max 2788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51718 ave 51718 max 51718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51718 Ave neighs/atom = 12.9295 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.908579161339, Press = 103.298030117134 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 121.3689 121.3689 -9.3291198 -9.3291198 252.84418 252.84418 4866127 4866127 27.695947 27.695947 21000 118.78917 118.78917 -8.0957551 -8.0957551 245.4675 245.4675 5729152.1 5729152.1 22.523955 22.523955 Loop time of 3.46675 on 1 procs for 1000 steps with 4000 atoms Performance: 24.922 ns/day, 0.963 hours/ns, 288.455 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8437 | 2.8437 | 2.8437 | 0.0 | 82.03 Neigh | 0.1635 | 0.1635 | 0.1635 | 0.0 | 4.72 Comm | 0.021419 | 0.021419 | 0.021419 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4133 | 0.4133 | 0.4133 | 0.0 | 11.92 Other | | 0.02479 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44318 ave 44318 max 44318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44318 Ave neighs/atom = 11.0795 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.888688687832, Press = 98.4546079031307 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 118.78917 118.78917 -8.0957551 -8.0957551 245.4675 245.4675 5729152.1 5729152.1 22.523955 22.523955 22000 119.72143 119.72143 -6.7878172 -6.7878172 244.74071 244.74071 6743436.2 6743436.2 19.485342 19.485342 Loop time of 3.41699 on 1 procs for 1000 steps with 4000 atoms Performance: 25.285 ns/day, 0.949 hours/ns, 292.655 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.77 | 2.77 | 2.77 | 0.0 | 81.07 Neigh | 0.23508 | 0.23508 | 0.23508 | 0.0 | 6.88 Comm | 0.060624 | 0.060624 | 0.060624 | 0.0 | 1.77 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31613 | 0.31613 | 0.31613 | 0.0 | 9.25 Other | | 0.0351 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2434 ave 2434 max 2434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37978 ave 37978 max 37978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37978 Ave neighs/atom = 9.4945 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.803132240268, Press = 93.9618502736137 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 119.72143 119.72143 -6.7878172 -6.7878172 244.74071 244.74071 6743436.2 6743436.2 19.485342 19.485342 23000 124.46309 124.46309 -5.7996792 -5.7996792 252.00216 252.00216 7946675.8 7946675.8 17.146456 17.146456 Loop time of 3.00276 on 1 procs for 1000 steps with 4000 atoms Performance: 28.774 ns/day, 0.834 hours/ns, 333.027 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 | 2.3744 | 2.3744 | 2.3744 | 0.0 | 79.07 Neigh | 0.16975 | 0.16975 | 0.16975 | 0.0 | 5.65 Comm | 0.039541 | 0.039541 | 0.039541 | 0.0 | 1.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36446 | 0.36446 | 0.36446 | 0.0 | 12.14 Other | | 0.0546 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32704 ave 32704 max 32704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32704 Ave neighs/atom = 8.176 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.820023384876, Press = 89.8017095640947 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 124.46309 124.46309 -5.7996792 -5.7996792 252.00216 252.00216 7946675.8 7946675.8 17.146456 17.146456 24000 124.20537 124.20537 -5.0551397 -5.0551397 250.06322 250.06322 9360687.9 9360687.9 14.390765 14.390765 Loop time of 2.64268 on 1 procs for 1000 steps with 4000 atoms Performance: 32.694 ns/day, 0.734 hours/ns, 378.404 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0613 | 2.0613 | 2.0613 | 0.0 | 78.00 Neigh | 0.12765 | 0.12765 | 0.12765 | 0.0 | 4.83 Comm | 0.059016 | 0.059016 | 0.059016 | 0.0 | 2.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3352 | 0.3352 | 0.3352 | 0.0 | 12.68 Other | | 0.05946 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27890 ave 27890 max 27890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27890 Ave neighs/atom = 6.9725 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.848704573467, Press = 85.9301132511801 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 124.20537 124.20537 -5.0551397 -5.0551397 250.06322 250.06322 9360687.9 9360687.9 14.390765 14.390765 25000 126.05992 126.05992 -3.9996525 -3.9996525 251.60906 251.60906 11017328 11017328 12.487163 12.487163 Loop time of 2.25055 on 1 procs for 1000 steps with 4000 atoms Performance: 38.391 ns/day, 0.625 hours/ns, 444.336 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.62 | 1.62 | 1.62 | 0.0 | 71.98 Neigh | 0.17931 | 0.17931 | 0.17931 | 0.0 | 7.97 Comm | 0.047585 | 0.047585 | 0.047585 | 0.0 | 2.11 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36993 | 0.36993 | 0.36993 | 0.0 | 16.44 Other | | 0.03368 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23382 ave 23382 max 23382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23382 Ave neighs/atom = 5.8455 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.863778413178, Press = 82.3243660917206 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 126.05992 126.05992 -3.9996525 -3.9996525 251.60906 251.60906 11017328 11017328 12.487163 12.487163 26000 127.97887 127.97887 -3.4483419 -3.4483419 254.25485 254.25485 12971396 12971396 10.676763 10.676763 Loop time of 1.97235 on 1 procs for 1000 steps with 4000 atoms Performance: 43.806 ns/day, 0.548 hours/ns, 507.010 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 70.62 Neigh | 0.14768 | 0.14768 | 0.14768 | 0.0 | 7.49 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 0.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38139 | 0.38139 | 0.38139 | 0.0 | 19.34 Other | | 0.03372 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1919 ave 1919 max 1919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19806 ave 19806 max 19806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19806 Ave neighs/atom = 4.9515 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.878193043885, Press = 78.9679497629954 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 127.97887 127.97887 -3.4483419 -3.4483419 254.25485 254.25485 12971396 12971396 10.676763 10.676763 27000 127.978 127.978 -3.2523016 -3.2523016 253.87392 253.87392 15262904 15262904 9.0200077 9.0200077 Loop time of 1.98694 on 1 procs for 1000 steps with 4000 atoms Performance: 43.484 ns/day, 0.552 hours/ns, 503.286 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4638 | 1.4638 | 1.4638 | 0.0 | 73.67 Neigh | 0.09427 | 0.09427 | 0.09427 | 0.0 | 4.74 Comm | 0.11597 | 0.11597 | 0.11597 | 0.0 | 5.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27962 | 0.27962 | 0.27962 | 0.0 | 14.07 Other | | 0.03326 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1752 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16850 ave 16850 max 16850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16850 Ave neighs/atom = 4.2125 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.871293494843, Press = 75.8368543868879 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.4 | 10.4 | 10.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 127.978 127.978 -3.2523016 -3.2523016 253.87392 253.87392 15262904 15262904 9.0200077 9.0200077 28000 129.10185 129.10185 -2.508536 -2.508536 254.60923 254.60923 17957753 17957753 7.7118314 7.7118314 Loop time of 1.8847 on 1 procs for 1000 steps with 4000 atoms Performance: 45.843 ns/day, 0.524 hours/ns, 530.588 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 | 1.3507 | 1.3507 | 1.3507 | 0.0 | 71.66 Neigh | 0.13409 | 0.13409 | 0.13409 | 0.0 | 7.11 Comm | 0.055377 | 0.055377 | 0.055377 | 0.0 | 2.94 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31082 | 0.31082 | 0.31082 | 0.0 | 16.49 Other | | 0.03373 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1650 ave 1650 max 1650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 3.6085 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.879021098107, Press = 72.9148773533432 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 129.10185 129.10185 -2.508536 -2.508536 254.60923 254.60923 17957753 17957753 7.7118314 7.7118314 29000 129.85719 129.85719 -2.0928127 -2.0928127 255.26623 255.26623 21124836 21124836 6.6663771 6.6663771 Loop time of 1.81691 on 1 procs for 1000 steps with 4000 atoms Performance: 47.553 ns/day, 0.505 hours/ns, 550.386 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 62.53 Neigh | 0.13528 | 0.13528 | 0.13528 | 0.0 | 7.45 Comm | 0.095886 | 0.095886 | 0.095886 | 0.0 | 5.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39662 | 0.39662 | 0.39662 | 0.0 | 21.83 Other | | 0.05296 | | | 2.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1531 ave 1531 max 1531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12202 ave 12202 max 12202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12202 Ave neighs/atom = 3.0505 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.893237512683, Press = 70.1841465248678 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.45 | 10.45 | 10.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 129.85719 129.85719 -2.0928127 -2.0928127 255.26623 255.26623 21124836 21124836 6.6663771 6.6663771 30000 127.68359 127.68359 -1.8875979 -1.8875979 250.66425 250.66425 24837487 24837487 5.515026 5.515026 Loop time of 1.20259 on 1 procs for 1000 steps with 4000 atoms Performance: 71.845 ns/day, 0.334 hours/ns, 831.535 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83502 | 0.83502 | 0.83502 | 0.0 | 69.44 Neigh | 0.069468 | 0.069468 | 0.069468 | 0.0 | 5.78 Comm | 0.033917 | 0.033917 | 0.033917 | 0.0 | 2.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25122 | 0.25122 | 0.25122 | 0.0 | 20.89 Other | | 0.01293 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1422 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10250 ave 10250 max 10250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10250 Ave neighs/atom = 2.5625 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.91162878751, Press = 67.6284752857049 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 127.68359 127.68359 -1.8875979 -1.8875979 250.66425 250.66425 24837487 24837487 5.515026 5.515026 31000 128.95589 128.95589 -1.5551102 -1.5551102 252.48237 252.48237 29197219 29197219 4.7519115 4.7519115 Loop time of 1.32166 on 1 procs for 1000 steps with 4000 atoms Performance: 65.372 ns/day, 0.367 hours/ns, 756.625 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 | 0.75414 | 0.75414 | 0.75414 | 0.0 | 57.06 Neigh | 0.21195 | 0.21195 | 0.21195 | 0.0 | 16.04 Comm | 0.022796 | 0.022796 | 0.022796 | 0.0 | 1.72 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28067 | 0.28067 | 0.28067 | 0.0 | 21.24 Other | | 0.05208 | | | 3.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8658 ave 8658 max 8658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8658 Ave neighs/atom = 2.1645 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.922299523737, Press = 65.2346156391652 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 128.95589 128.95589 -1.5551102 -1.5551102 252.48237 252.48237 29197219 29197219 4.7519115 4.7519115 32000 130.4959 130.4959 -1.3637412 -1.3637412 255.09142 255.09142 34311468 34311468 4.1297269 4.1297269 Loop time of 1.32951 on 1 procs for 1000 steps with 4000 atoms Performance: 64.986 ns/day, 0.369 hours/ns, 752.155 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92922 | 0.92922 | 0.92922 | 0.0 | 69.89 Neigh | 0.052752 | 0.052752 | 0.052752 | 0.0 | 3.97 Comm | 0.033152 | 0.033152 | 0.033152 | 0.0 | 2.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3017 | 0.3017 | 0.3017 | 0.0 | 22.69 Other | | 0.01265 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1257 ave 1257 max 1257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7354 ave 7354 max 7354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7354 Ave neighs/atom = 1.8385 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 252.925965955681, Press = 62.9893252388004 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 130.4959 130.4959 -1.3637412 -1.3637412 255.09142 255.09142 34311468 34311468 4.1297269 4.1297269 33000 128.61055 128.61055 -1.0553353 -1.0553353 250.84745 250.84745 40296083 40296083 3.4352501 3.4352501 Loop time of 1.30491 on 1 procs for 1000 steps with 4000 atoms Performance: 66.211 ns/day, 0.362 hours/ns, 766.336 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.807 | 0.807 | 0.807 | 0.0 | 61.84 Neigh | 0.15566 | 0.15566 | 0.15566 | 0.0 | 11.93 Comm | 0.033265 | 0.033265 | 0.033265 | 0.0 | 2.55 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29602 | 0.29602 | 0.29602 | 0.0 | 22.69 Other | | 0.01292 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6224 ave 6224 max 6224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6224 Ave neighs/atom = 1.556 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.893805503269, Press = 60.8801867409883 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.67 | 10.67 | 10.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 128.61055 128.61055 -1.0553353 -1.0553353 250.84745 250.84745 40296083 40296083 3.4352501 3.4352501 34000 128.88437 128.88437 -1.1280313 -1.1280313 251.51781 251.51781 47319961 47319961 2.9148029 2.9148029 Loop time of 1.21884 on 1 procs for 1000 steps with 4000 atoms Performance: 70.887 ns/day, 0.339 hours/ns, 820.454 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 | 0.85848 | 0.85848 | 0.85848 | 0.0 | 70.43 Neigh | 0.071905 | 0.071905 | 0.071905 | 0.0 | 5.90 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 1.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26382 | 0.26382 | 0.26382 | 0.0 | 21.65 Other | | 0.01245 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1131 ave 1131 max 1131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5256 ave 5256 max 5256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5256 Ave neighs/atom = 1.314 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 252.902946068197, Press = 58.8973446049085 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 128.88437 128.88437 -1.1280313 -1.1280313 251.51781 251.51781 47319961 47319961 2.9148029 2.9148029 35000 131.95903 131.95903 -0.88626388 -0.88626388 256.99824 256.99824 55549999 55549999 2.5274972 2.5274972 Loop time of 1.15989 on 1 procs for 1000 steps with 4000 atoms Performance: 74.490 ns/day, 0.322 hours/ns, 862.150 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 | 0.81171 | 0.81171 | 0.81171 | 0.0 | 69.98 Neigh | 0.11327 | 0.11327 | 0.11327 | 0.0 | 9.77 Comm | 0.011728 | 0.011728 | 0.011728 | 0.0 | 1.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21112 | 0.21112 | 0.21112 | 0.0 | 18.20 Other | | 0.01202 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1083 ave 1083 max 1083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4498 ave 4498 max 4498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4498 Ave neighs/atom = 1.1245 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.909467942383, Press = 57.0306595602868 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 131.95903 131.95903 -0.88626388 -0.88626388 256.99824 256.99824 55549999 55549999 2.5274972 2.5274972 36000 129.50779 129.50779 -0.68510586 -0.68510586 251.86698 251.86698 65189289 65189289 2.1270532 2.1270532 Loop time of 1.11537 on 1 procs for 1000 steps with 4000 atoms Performance: 77.463 ns/day, 0.310 hours/ns, 896.563 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75767 | 0.75767 | 0.75767 | 0.0 | 67.93 Neigh | 0.07442 | 0.07442 | 0.07442 | 0.0 | 6.67 Comm | 0.011356 | 0.011356 | 0.011356 | 0.0 | 1.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.26002 | 0.26002 | 0.26002 | 0.0 | 23.31 Other | | 0.01188 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1009 ave 1009 max 1009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832 Ave neighs/atom = 0.958 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.902207231206, Press = 55.271049264552 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.50779 129.50779 -0.68510586 -0.68510586 251.86698 251.86698 65189289 65189289 2.1270532 2.1270532 37000 129.75505 129.75505 -0.66487805 -0.66487805 252.3062 252.3062 76466471 76466471 1.8170617 1.8170617 Loop time of 1.05789 on 1 procs for 1000 steps with 4000 atoms Performance: 81.672 ns/day, 0.294 hours/ns, 945.274 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 | 0.62759 | 0.62759 | 0.62759 | 0.0 | 59.32 Neigh | 0.076189 | 0.076189 | 0.076189 | 0.0 | 7.20 Comm | 0.011317 | 0.011317 | 0.011317 | 0.0 | 1.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31114 | 0.31114 | 0.31114 | 0.0 | 29.41 Other | | 0.03163 | | | 2.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 982 ave 982 max 982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3198 ave 3198 max 3198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3198 Ave neighs/atom = 0.7995 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 252.875953652616, Press = 53.6105033379139 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.01 | 11.01 | 11.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 129.75505 129.75505 -0.66487805 -0.66487805 252.3062 252.3062 76466471 76466471 1.8170617 1.8170617 38000 130.96757 130.96757 -0.56104461 -0.56104461 254.45102 254.45102 89656722 89656722 1.5553935 1.5553935 Loop time of 1.03541 on 1 procs for 1000 steps with 4000 atoms Performance: 83.445 ns/day, 0.288 hours/ns, 965.798 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63328 | 0.63328 | 0.63328 | 0.0 | 61.16 Neigh | 0.079151 | 0.079151 | 0.079151 | 0.0 | 7.64 Comm | 0.040916 | 0.040916 | 0.040916 | 0.0 | 3.95 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2507 | 0.2507 | 0.2507 | 0.0 | 24.21 Other | | 0.03134 | | | 3.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 925 ave 925 max 925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2708 Ave neighs/atom = 0.677 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.857441173816, Press = 52.0414751631358 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.14 | 11.14 | 11.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.96757 130.96757 -0.56104461 -0.56104461 254.45102 254.45102 89656722 89656722 1.5553935 1.5553935 39000 131.04729 131.04729 -0.46224851 -0.46224851 254.41412 254.41412 1.0513299e+08 1.0513299e+08 1.3358559 1.3358559 Loop time of 1.01785 on 1 procs for 1000 steps with 4000 atoms Performance: 84.885 ns/day, 0.283 hours/ns, 982.464 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 | 0.52943 | 0.52943 | 0.52943 | 0.0 | 52.01 Neigh | 0.18371 | 0.18371 | 0.18371 | 0.0 | 18.05 Comm | 0.050974 | 0.050974 | 0.050974 | 0.0 | 5.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.24271 | 0.24271 | 0.24271 | 0.0 | 23.85 Other | | 0.01097 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 895 ave 895 max 895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2298 ave 2298 max 2298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2298 Ave neighs/atom = 0.5745 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 252.854456914659, Press = 50.5573870041186 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 131.04729 131.04729 -0.46224851 -0.46224851 254.41412 254.41412 1.0513299e+08 1.0513299e+08 1.3358559 1.3358559 40000 132.42808 132.42808 -0.32973753 -0.32973753 256.829 256.829 1.2329151e+08 1.2329151e+08 1.1461331 1.1461331 Loop time of 1.04897 on 1 procs for 1000 steps with 4000 atoms Performance: 82.367 ns/day, 0.291 hours/ns, 953.320 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54086 | 0.54086 | 0.54086 | 0.0 | 51.56 Neigh | 0.18928 | 0.18928 | 0.18928 | 0.0 | 18.04 Comm | 0.01108 | 0.01108 | 0.01108 | 0.0 | 1.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27589 | 0.27589 | 0.27589 | 0.0 | 26.30 Other | | 0.03183 | | | 3.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2020 ave 2020 max 2020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2020 Ave neighs/atom = 0.505 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 252.876750669453, Press = 49.1520084546727 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 132.42808 132.42808 -0.32973753 -0.32973753 256.829 256.829 1.2329151e+08 1.2329151e+08 1.1461331 1.1461331 41000 129.27068 129.27068 -0.43616134 -0.43616134 250.92667 250.92667 1.4447979e+08 1.4447979e+08 0.95417558 0.95417558 Loop time of 1.01077 on 1 procs for 1000 steps with 4000 atoms Performance: 85.479 ns/day, 0.281 hours/ns, 989.341 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49927 | 0.49927 | 0.49927 | 0.0 | 49.39 Neigh | 0.10765 | 0.10765 | 0.10765 | 0.0 | 10.65 Comm | 0.030298 | 0.030298 | 0.030298 | 0.0 | 3.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36253 | 0.36253 | 0.36253 | 0.0 | 35.87 Other | | 0.01099 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1744 Ave neighs/atom = 0.436 Neighbor list builds = 49 Dangerous builds = 0 flag: Temp = 252.855539287641, Press = 47.8193232421159 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.67 | 11.67 | 11.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 129.27068 129.27068 -0.43616134 -0.43616134 250.92667 250.92667 1.4447979e+08 1.4447979e+08 0.95417558 0.95417558 42000 127.02764 127.02764 -0.34110399 -0.34110399 246.40348 246.40348 1.6922878e+08 1.6922878e+08 0.80125799 0.80125799 Loop time of 1.02902 on 1 procs for 1000 steps with 4000 atoms Performance: 83.963 ns/day, 0.286 hours/ns, 971.797 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54957 | 0.54957 | 0.54957 | 0.0 | 53.41 Neigh | 0.1366 | 0.1366 | 0.1366 | 0.0 | 13.27 Comm | 0.030451 | 0.030451 | 0.030451 | 0.0 | 2.96 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27118 | 0.27118 | 0.27118 | 0.0 | 26.35 Other | | 0.0412 | | | 4.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 0.383 Neighbor list builds = 51 Dangerous builds = 0 ERROR: System volume 169228777.371118 A^3 has become larger than 144579877.647162 A^3. Aborting calculation. Total wall time: 0:07:54