LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.51 28.51 28.51) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23173.5016817912 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_549900287421_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8493.9169 -8493.9169 -8579.9999 -8579.9999 333.15 333.15 23173.502 23173.502 3967.7587 3967.7587 1000 -8401.5983 -8401.5983 -8486.6994 -8486.6994 329.34999 329.34999 23431.854 23431.854 -1248.5416 -1248.5416 Loop time of 19.0975 on 1 procs for 1000 steps with 2000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.363 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.016 | 19.016 | 19.016 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015098 | 0.015098 | 0.015098 | 0.0 | 0.08 Output | 0.00012552 | 0.00012552 | 0.00012552 | 0.0 | 0.00 Modify | 0.060233 | 0.060233 | 0.060233 | 0.0 | 0.32 Other | | 0.005582 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8401.5983 -8401.5983 -8486.6994 -8486.6994 329.34999 329.34999 23431.854 23431.854 -1248.5416 -1248.5416 2000 -8403.9413 -8403.9413 -8489.5481 -8489.5481 331.30719 331.30719 23429.905 23429.905 -1223.2626 -1223.2626 Loop time of 21.4693 on 1 procs for 1000 steps with 2000 atoms Performance: 4.024 ns/day, 5.964 hours/ns, 46.578 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.389 | 21.389 | 21.389 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014998 | 0.014998 | 0.014998 | 0.0 | 0.07 Output | 6.4802e-05 | 6.4802e-05 | 6.4802e-05 | 0.0 | 0.00 Modify | 0.059822 | 0.059822 | 0.059822 | 0.0 | 0.28 Other | | 0.005458 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8403.9413 -8403.9413 -8489.5481 -8489.5481 331.30719 331.30719 23429.905 23429.905 -1223.2626 -1223.2626 3000 -8402.9867 -8402.9867 -8490.1278 -8490.1278 337.2454 337.2454 23387.782 23387.782 1544.2901 1544.2901 Loop time of 21.6274 on 1 procs for 1000 steps with 2000 atoms Performance: 3.995 ns/day, 6.008 hours/ns, 46.238 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.547 | 21.547 | 21.547 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 0.07 Output | 5.1767e-05 | 5.1767e-05 | 5.1767e-05 | 0.0 | 0.00 Modify | 0.05967 | 0.05967 | 0.05967 | 0.0 | 0.28 Other | | 0.00545 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128328 ave 128328 max 128328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128328 Ave neighs/atom = 64.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8402.9867 -8402.9867 -8490.1278 -8490.1278 337.2454 337.2454 23387.782 23387.782 1544.2901 1544.2901 4000 -8402.133 -8402.133 -8489.1263 -8489.1263 336.6734 336.6734 23403.35 23403.35 739.69476 739.69476 Loop time of 21.7204 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.040 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.64 | 21.64 | 21.64 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 0.07 Output | 5.346e-05 | 5.346e-05 | 5.346e-05 | 0.0 | 0.00 Modify | 0.059643 | 0.059643 | 0.059643 | 0.0 | 0.27 Other | | 0.005456 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128316 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8402.133 -8402.133 -8489.1263 -8489.1263 336.6734 336.6734 23403.35 23403.35 739.69476 739.69476 5000 -8404.1112 -8404.1112 -8488.3684 -8488.3684 326.08388 326.08388 23419.948 23419.948 -592.36947 -592.36947 Loop time of 21.7506 on 1 procs for 1000 steps with 2000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.976 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.67 | 21.67 | 21.67 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 0.07 Output | 3.8131e-05 | 3.8131e-05 | 3.8131e-05 | 0.0 | 0.00 Modify | 0.059984 | 0.059984 | 0.059984 | 0.0 | 0.28 Other | | 0.005454 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128330 ave 128330 max 128330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128330 Ave neighs/atom = 64.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749681283259, Press = -69.6823065932624 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8404.1112 -8404.1112 -8488.3684 -8488.3684 326.08388 326.08388 23419.948 23419.948 -592.36947 -592.36947 6000 -8401.7327 -8401.7327 -8488.7597 -8488.7597 336.80356 336.80356 23403.761 23403.761 649.24678 649.24678 Loop time of 21.7495 on 1 procs for 1000 steps with 2000 atoms Performance: 3.973 ns/day, 6.042 hours/ns, 45.978 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.667 | 21.667 | 21.667 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 0.07 Output | 3.9505e-05 | 3.9505e-05 | 3.9505e-05 | 0.0 | 0.00 Modify | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.29 Other | | 0.005494 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128316 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744667408965, Press = 38.9833529747219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8401.7327 -8401.7327 -8488.7597 -8488.7597 336.80356 336.80356 23403.761 23403.761 649.24678 649.24678 7000 -8403.8093 -8403.8093 -8489.7771 -8489.7771 332.7042 332.7042 23381.766 23381.766 2087.3685 2087.3685 Loop time of 21.7276 on 1 procs for 1000 steps with 2000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.024 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.645 | 21.645 | 21.645 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015065 | 0.015065 | 0.015065 | 0.0 | 0.07 Output | 2.9686e-05 | 2.9686e-05 | 2.9686e-05 | 0.0 | 0.00 Modify | 0.061953 | 0.061953 | 0.061953 | 0.0 | 0.29 Other | | 0.005472 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.55761554873, Press = -31.6376864706675 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8403.8093 -8403.8093 -8489.7771 -8489.7771 332.7042 332.7042 23381.766 23381.766 2087.3685 2087.3685 8000 -8400.4579 -8400.4579 -8486.5413 -8486.5413 333.15155 333.15155 23451.035 23451.035 -2349.7464 -2349.7464 Loop time of 21.7569 on 1 procs for 1000 steps with 2000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.962 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.674 | 21.674 | 21.674 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 0.07 Output | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00 Modify | 0.061978 | 0.061978 | 0.061978 | 0.0 | 0.28 Other | | 0.005481 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128266 ave 128266 max 128266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128266 Ave neighs/atom = 64.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.145145966721, Press = -14.8729314814737 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8400.4579 -8400.4579 -8486.5413 -8486.5413 333.15155 333.15155 23451.035 23451.035 -2349.7464 -2349.7464 9000 -8405.068 -8405.068 -8487.1312 -8487.1312 317.59324 317.59324 23412.455 23412.455 144.88037 144.88037 Loop time of 21.8082 on 1 procs for 1000 steps with 2000 atoms Performance: 3.962 ns/day, 6.058 hours/ns, 45.854 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.726 | 21.726 | 21.726 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 0.07 Output | 2.9125e-05 | 2.9125e-05 | 2.9125e-05 | 0.0 | 0.00 Modify | 0.061993 | 0.061993 | 0.061993 | 0.0 | 0.28 Other | | 0.005494 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128290 ave 128290 max 128290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128290 Ave neighs/atom = 64.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813301915024, Press = 14.8872884823045 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8405.068 -8405.068 -8487.1312 -8487.1312 317.59324 317.59324 23412.455 23412.455 144.88037 144.88037 10000 -8400.2217 -8400.2217 -8490.853 -8490.853 350.75252 350.75252 23380.696 23380.696 2249.5232 2249.5232 Loop time of 21.7587 on 1 procs for 1000 steps with 2000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.959 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.676 | 21.676 | 21.676 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.07 Output | 3.9544e-05 | 3.9544e-05 | 3.9544e-05 | 0.0 | 0.00 Modify | 0.061923 | 0.061923 | 0.061923 | 0.0 | 0.28 Other | | 0.005515 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128306 ave 128306 max 128306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128306 Ave neighs/atom = 64.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.557666260924, Press = -1.46977953190997 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8400.2217 -8400.2217 -8490.853 -8490.853 350.75252 350.75252 23380.696 23380.696 2249.5232 2249.5232 11000 -8403.6178 -8403.6178 -8487.6553 -8487.6553 325.23387 325.23387 23428.26 23428.26 -922.51957 -922.51957 Loop time of 21.716 on 1 procs for 1000 steps with 2000 atoms Performance: 3.979 ns/day, 6.032 hours/ns, 46.049 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.634 | 21.634 | 21.634 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.07 Output | 2.9625e-05 | 2.9625e-05 | 2.9625e-05 | 0.0 | 0.00 Modify | 0.061983 | 0.061983 | 0.061983 | 0.0 | 0.29 Other | | 0.005455 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128308 ave 128308 max 128308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128308 Ave neighs/atom = 64.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.030945443622, Press = -11.1345948868201 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8403.6178 -8403.6178 -8487.6553 -8487.6553 325.23387 325.23387 23428.26 23428.26 -922.51957 -922.51957 12000 -8400.8855 -8400.8855 -8487.9424 -8487.9424 336.91926 336.91926 23427.395 23427.395 -806.40014 -806.40014 Loop time of 21.7046 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.029 hours/ns, 46.073 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.622 | 21.622 | 21.622 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 0.07 Output | 3.5326e-05 | 3.5326e-05 | 3.5326e-05 | 0.0 | 0.00 Modify | 0.061952 | 0.061952 | 0.061952 | 0.0 | 0.29 Other | | 0.005457 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128328 ave 128328 max 128328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128328 Ave neighs/atom = 64.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078631390375, Press = 11.5594188437747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8400.8855 -8400.8855 -8487.9424 -8487.9424 336.91926 336.91926 23427.395 23427.395 -806.40014 -806.40014 13000 -8405.8083 -8405.8083 -8490.2241 -8490.2241 326.69782 326.69782 23353.03 23353.03 4016.3981 4016.3981 Loop time of 21.6823 on 1 procs for 1000 steps with 2000 atoms Performance: 3.985 ns/day, 6.023 hours/ns, 46.121 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.6 | 21.6 | 21.6 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 0.07 Output | 2.8945e-05 | 2.8945e-05 | 2.8945e-05 | 0.0 | 0.00 Modify | 0.061867 | 0.061867 | 0.061867 | 0.0 | 0.29 Other | | 0.005463 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128290 ave 128290 max 128290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128290 Ave neighs/atom = 64.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.033565513587, Press = -1.10016784780339 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8405.8083 -8405.8083 -8490.2241 -8490.2241 326.69782 326.69782 23353.03 23353.03 4016.3981 4016.3981 14000 -8397.4131 -8397.4131 -8487.737 -8487.737 349.56287 349.56287 23453.312 23453.312 -2437.0562 -2437.0562 Loop time of 21.6444 on 1 procs for 1000 steps with 2000 atoms Performance: 3.992 ns/day, 6.012 hours/ns, 46.201 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.562 | 21.562 | 21.562 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.07 Output | 5.3902e-05 | 5.3902e-05 | 5.3902e-05 | 0.0 | 0.00 Modify | 0.061842 | 0.061842 | 0.061842 | 0.0 | 0.29 Other | | 0.00546 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128306 ave 128306 max 128306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128306 Ave neighs/atom = 64.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.187020238743, Press = -4.75568973279847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8397.4131 -8397.4131 -8487.737 -8487.737 349.56287 349.56287 23453.312 23453.312 -2437.0562 -2437.0562 15000 -8403.855 -8403.855 -8490.8628 -8490.8628 336.72921 336.72921 23408.583 23408.583 114.4501 114.4501 Loop time of 21.6814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.985 ns/day, 6.023 hours/ns, 46.122 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.599 | 21.599 | 21.599 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 0.07 Output | 3.9594e-05 | 3.9594e-05 | 3.9594e-05 | 0.0 | 0.00 Modify | 0.061824 | 0.061824 | 0.061824 | 0.0 | 0.29 Other | | 0.005466 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128248 ave 128248 max 128248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128248 Ave neighs/atom = 64.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.338824196224, Press = 4.58730352991986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8403.855 -8403.855 -8490.8628 -8490.8628 336.72921 336.72921 23408.583 23408.583 114.4501 114.4501 16000 -8404.406 -8404.406 -8489.2417 -8489.2417 328.32279 328.32279 23405.285 23405.285 466.22102 466.22102 Loop time of 21.7616 on 1 procs for 1000 steps with 2000 atoms Performance: 3.970 ns/day, 6.045 hours/ns, 45.953 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.679 | 21.679 | 21.679 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.07 Output | 2.8704e-05 | 2.8704e-05 | 2.8704e-05 | 0.0 | 0.00 Modify | 0.061879 | 0.061879 | 0.061879 | 0.0 | 0.28 Other | | 0.005461 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128284 ave 128284 max 128284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128284 Ave neighs/atom = 64.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.32853967123, Press = -1.92819195147865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8404.406 -8404.406 -8489.2417 -8489.2417 328.32279 328.32279 23405.285 23405.285 466.22102 466.22102 17000 -8404.8537 -8404.8537 -8490.2671 -8490.2671 330.55878 330.55878 23422.629 23422.629 -958.86405 -958.86405 Loop time of 21.8219 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.826 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.74 | 21.74 | 21.74 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 0.07 Output | 2.8423e-05 | 2.8423e-05 | 2.8423e-05 | 0.0 | 0.00 Modify | 0.061873 | 0.061873 | 0.061873 | 0.0 | 0.28 Other | | 0.005457 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128288 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.026998223794, Press = -1.55285144720789 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8404.8537 -8404.8537 -8490.2671 -8490.2671 330.55878 330.55878 23422.629 23422.629 -958.86405 -958.86405 18000 -8402.4195 -8402.4195 -8487.9468 -8487.9468 330.99941 330.99941 23434.745 23434.745 -1365.7215 -1365.7215 Loop time of 21.8072 on 1 procs for 1000 steps with 2000 atoms Performance: 3.962 ns/day, 6.058 hours/ns, 45.856 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.725 | 21.725 | 21.725 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 0.07 Output | 3.9594e-05 | 3.9594e-05 | 3.9594e-05 | 0.0 | 0.00 Modify | 0.061882 | 0.061882 | 0.061882 | 0.0 | 0.28 Other | | 0.005487 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128258 ave 128258 max 128258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128258 Ave neighs/atom = 64.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.983302370212, Press = 0.601780853924278 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8402.4195 -8402.4195 -8487.9468 -8487.9468 330.99941 330.99941 23434.745 23434.745 -1365.7215 -1365.7215 19000 -8405.4703 -8405.4703 -8492.1551 -8492.1551 335.479 335.479 23393.951 23393.951 896.67568 896.67568 Loop time of 21.6671 on 1 procs for 1000 steps with 2000 atoms Performance: 3.988 ns/day, 6.019 hours/ns, 46.153 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.585 | 21.585 | 21.585 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014973 | 0.014973 | 0.014973 | 0.0 | 0.07 Output | 2.9596e-05 | 2.9596e-05 | 2.9596e-05 | 0.0 | 0.00 Modify | 0.061883 | 0.061883 | 0.061883 | 0.0 | 0.29 Other | | 0.00548 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877357049957, Press = 2.59933496148578 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8405.4703 -8405.4703 -8492.1551 -8492.1551 335.479 335.479 23393.951 23393.951 896.67568 896.67568 20000 -8401.5794 -8401.5794 -8487.2137 -8487.2137 331.4136 331.4136 23402.602 23402.602 1027.9206 1027.9206 Loop time of 21.7284 on 1 procs for 1000 steps with 2000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.023 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.646 | 21.646 | 21.646 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 0.07 Output | 2.8493e-05 | 2.8493e-05 | 2.8493e-05 | 0.0 | 0.00 Modify | 0.061905 | 0.061905 | 0.061905 | 0.0 | 0.28 Other | | 0.005459 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128264 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751139753097, Press = -2.36679538084577 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8401.5794 -8401.5794 -8487.2137 -8487.2137 331.4136 331.4136 23402.602 23402.602 1027.9206 1027.9206 21000 -8407.4189 -8407.4189 -8490.0732 -8490.0732 319.88043 319.88043 23445.061 23445.061 -2604.0565 -2604.0565 Loop time of 21.767 on 1 procs for 1000 steps with 2000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.941 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.685 | 21.685 | 21.685 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 0.07 Output | 3.9965e-05 | 3.9965e-05 | 3.9965e-05 | 0.0 | 0.00 Modify | 0.061924 | 0.061924 | 0.061924 | 0.0 | 0.28 Other | | 0.005455 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128380 ave 128380 max 128380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128380 Ave neighs/atom = 64.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.731740526573, Press = -1.30283556084599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8407.4189 -8407.4189 -8490.0732 -8490.0732 319.88043 319.88043 23445.061 23445.061 -2604.0565 -2604.0565 22000 -8401.341 -8401.341 -8488.488 -8488.488 337.26807 337.26807 23402.446 23402.446 975.09876 975.09876 Loop time of 21.688 on 1 procs for 1000 steps with 2000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.108 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.606 | 21.606 | 21.606 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 0.07 Output | 2.9195e-05 | 2.9195e-05 | 2.9195e-05 | 0.0 | 0.00 Modify | 0.061758 | 0.061758 | 0.061758 | 0.0 | 0.28 Other | | 0.005458 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128264 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.569247767043, Press = 5.83170925698693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8401.341 -8401.341 -8488.488 -8488.488 337.26807 337.26807 23402.446 23402.446 975.09876 975.09876 23000 -8403.1761 -8403.1761 -8490.6764 -8490.6764 338.6354 338.6354 23374.008 23374.008 2695.8225 2695.8225 Loop time of 21.8971 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.083 hours/ns, 45.668 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.815 | 21.815 | 21.815 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01498 | 0.01498 | 0.01498 | 0.0 | 0.07 Output | 2.9355e-05 | 2.9355e-05 | 2.9355e-05 | 0.0 | 0.00 Modify | 0.061924 | 0.061924 | 0.061924 | 0.0 | 0.28 Other | | 0.005441 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128278 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.562939015543, Press = -2.09953904613417 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8403.1761 -8403.1761 -8490.6764 -8490.6764 338.6354 338.6354 23374.008 23374.008 2695.8225 2695.8225 24000 -8398.6848 -8398.6848 -8487.4639 -8487.4639 343.58441 343.58441 23430.076 23430.076 -851.11741 -851.11741 Loop time of 21.8416 on 1 procs for 1000 steps with 2000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.784 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.759 | 21.759 | 21.759 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.07 Output | 3.9595e-05 | 3.9595e-05 | 3.9595e-05 | 0.0 | 0.00 Modify | 0.061922 | 0.061922 | 0.061922 | 0.0 | 0.28 Other | | 0.005473 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.612183125698, Press = -2.5198179650261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8398.6848 -8398.6848 -8487.4639 -8487.4639 343.58441 343.58441 23430.076 23430.076 -851.11741 -851.11741 25000 -8403.4439 -8403.4439 -8490.5437 -8490.5437 337.08507 337.08507 23431.807 23431.807 -1497.9788 -1497.9788 Loop time of 21.8246 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.820 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.742 | 21.742 | 21.742 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01502 | 0.01502 | 0.01502 | 0.0 | 0.07 Output | 2.8854e-05 | 2.8854e-05 | 2.8854e-05 | 0.0 | 0.00 Modify | 0.061876 | 0.061876 | 0.061876 | 0.0 | 0.28 Other | | 0.005462 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128326 ave 128326 max 128326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128326 Ave neighs/atom = 64.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.708555759763, Press = 1.35738743538747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8403.4439 -8403.4439 -8490.5437 -8490.5437 337.08507 337.08507 23431.807 23431.807 -1497.9788 -1497.9788 26000 -8401.653 -8401.653 -8489.962 -8489.962 341.76489 341.76489 23390.892 23390.892 1620.3676 1620.3676 Loop time of 21.7513 on 1 procs for 1000 steps with 2000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.974 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.669 | 21.669 | 21.669 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 0.07 Output | 3.9815e-05 | 3.9815e-05 | 3.9815e-05 | 0.0 | 0.00 Modify | 0.061903 | 0.061903 | 0.061903 | 0.0 | 0.28 Other | | 0.005469 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128238 ave 128238 max 128238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128238 Ave neighs/atom = 64.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877351043772, Press = 0.723248954166799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8401.653 -8401.653 -8489.962 -8489.962 341.76489 341.76489 23390.892 23390.892 1620.3676 1620.3676 27000 -8404.1099 -8404.1099 -8488.8963 -8488.8963 328.13227 328.13227 23413.63 23413.63 -11.180596 -11.180596 Loop time of 21.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.975 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.669 | 21.669 | 21.669 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.07 Output | 2.9235e-05 | 2.9235e-05 | 2.9235e-05 | 0.0 | 0.00 Modify | 0.061858 | 0.061858 | 0.061858 | 0.0 | 0.28 Other | | 0.005478 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128308 ave 128308 max 128308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128308 Ave neighs/atom = 64.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888381885827, Press = -2.55236615439497 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8404.1099 -8404.1099 -8488.8963 -8488.8963 328.13227 328.13227 23413.63 23413.63 -11.180596 -11.180596 28000 -8399.8034 -8399.8034 -8486.6323 -8486.6323 336.03651 336.03651 23452.412 23452.412 -2460.0122 -2460.0122 Loop time of 21.7953 on 1 procs for 1000 steps with 2000 atoms Performance: 3.964 ns/day, 6.054 hours/ns, 45.881 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.713 | 21.713 | 21.713 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 0.07 Output | 3.5076e-05 | 3.5076e-05 | 3.5076e-05 | 0.0 | 0.00 Modify | 0.061836 | 0.061836 | 0.061836 | 0.0 | 0.28 Other | | 0.005463 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128302 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9852554691, Press = 1.72553513263835 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8399.8034 -8399.8034 -8486.6323 -8486.6323 336.03651 336.03651 23452.412 23452.412 -2460.0122 -2460.0122 29000 -8403.8134 -8403.8134 -8488.9537 -8488.9537 329.50154 329.50154 23355.497 23355.497 4138.487 4138.487 Loop time of 21.8 on 1 procs for 1000 steps with 2000 atoms Performance: 3.963 ns/day, 6.056 hours/ns, 45.872 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.718 | 21.718 | 21.718 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 0.07 Output | 3.9654e-05 | 3.9654e-05 | 3.9654e-05 | 0.0 | 0.00 Modify | 0.061975 | 0.061975 | 0.061975 | 0.0 | 0.28 Other | | 0.005455 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128326 ave 128326 max 128326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128326 Ave neighs/atom = 64.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977467672467, Press = 3.07328492000671 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8403.8134 -8403.8134 -8488.9537 -8488.9537 329.50154 329.50154 23355.497 23355.497 4138.487 4138.487 30000 -8401.574 -8401.574 -8489.3078 -8489.3078 339.53864 339.53864 23410.156 23410.156 235.89323 235.89323 Loop time of 21.885 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.693 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.803 | 21.803 | 21.803 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 0.07 Output | 2.9125e-05 | 2.9125e-05 | 2.9125e-05 | 0.0 | 0.00 Modify | 0.061859 | 0.061859 | 0.061859 | 0.0 | 0.28 Other | | 0.005466 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128352 ave 128352 max 128352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128352 Ave neighs/atom = 64.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9150953709, Press = -3.68506637099109 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8401.574 -8401.574 -8489.3078 -8489.3078 339.53864 339.53864 23410.156 23410.156 235.89323 235.89323 31000 -8406.4737 -8406.4737 -8490.6991 -8490.6991 325.96091 325.96091 23436.698 23436.698 -2072.108 -2072.108 Loop time of 21.7977 on 1 procs for 1000 steps with 2000 atoms Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.715 | 21.715 | 21.715 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 0.07 Output | 2.9235e-05 | 2.9235e-05 | 2.9235e-05 | 0.0 | 0.00 Modify | 0.061863 | 0.061863 | 0.061863 | 0.0 | 0.28 Other | | 0.005463 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128322 ave 128322 max 128322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128322 Ave neighs/atom = 64.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827668060057, Press = -0.200604869235883 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8406.4737 -8406.4737 -8490.6991 -8490.6991 325.96091 325.96091 23436.698 23436.698 -2072.108 -2072.108 32000 -8401.8125 -8401.8125 -8489.7136 -8489.7136 340.18662 340.18662 23409.782 23409.782 195.60725 195.60725 Loop time of 21.8717 on 1 procs for 1000 steps with 2000 atoms Performance: 3.950 ns/day, 6.075 hours/ns, 45.721 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.789 | 21.789 | 21.789 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 0.07 Output | 4.0376e-05 | 4.0376e-05 | 4.0376e-05 | 0.0 | 0.00 Modify | 0.061875 | 0.061875 | 0.061875 | 0.0 | 0.28 Other | | 0.005475 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128292 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791372747666, Press = 1.09583570434745 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8401.8125 -8401.8125 -8489.7136 -8489.7136 340.18662 340.18662 23409.782 23409.782 195.60725 195.60725 33000 -8403.6119 -8403.6119 -8489.533 -8489.533 332.52363 332.52363 23399.798 23399.798 844.86313 844.86313 Loop time of 21.8574 on 1 procs for 1000 steps with 2000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.751 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.775 | 21.775 | 21.775 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.07 Output | 2.8914e-05 | 2.8914e-05 | 2.8914e-05 | 0.0 | 0.00 Modify | 0.061861 | 0.061861 | 0.061861 | 0.0 | 0.28 Other | | 0.005459 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128278 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802866316022, Press = -0.411820379998504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8403.6119 -8403.6119 -8489.533 -8489.533 332.52363 332.52363 23399.798 23399.798 844.86313 844.86313 34000 -8401.7433 -8401.7433 -8488.1601 -8488.1601 334.44201 334.44201 23429.635 23429.635 -1024.2388 -1024.2388 Loop time of 21.8621 on 1 procs for 1000 steps with 2000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.741 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.78 | 21.78 | 21.78 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 0.07 Output | 2.9214e-05 | 2.9214e-05 | 2.9214e-05 | 0.0 | 0.00 Modify | 0.061863 | 0.061863 | 0.061863 | 0.0 | 0.28 Other | | 0.005465 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128358 ave 128358 max 128358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128358 Ave neighs/atom = 64.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.823018003115, Press = -1.44876730834406 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8401.7433 -8401.7433 -8488.1601 -8488.1601 334.44201 334.44201 23429.635 23429.635 -1024.2388 -1024.2388 35000 -8405.4467 -8405.4467 -8489.801 -8489.801 326.45982 326.45982 23430.197 23430.197 -1544.7683 -1544.7683 Loop time of 21.7641 on 1 procs for 1000 steps with 2000 atoms Performance: 3.970 ns/day, 6.046 hours/ns, 45.947 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.682 | 21.682 | 21.682 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.07 Output | 4.1348e-05 | 4.1348e-05 | 4.1348e-05 | 0.0 | 0.00 Modify | 0.061905 | 0.061905 | 0.061905 | 0.0 | 0.28 Other | | 0.005468 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128314 ave 128314 max 128314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128314 Ave neighs/atom = 64.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82285980191, Press = 1.8669115980967 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8405.4467 -8405.4467 -8489.801 -8489.801 326.45982 326.45982 23430.197 23430.197 -1544.7683 -1544.7683 36000 -8402.5233 -8402.5233 -8487.4275 -8487.4275 328.58779 328.58779 23361.657 23361.657 3880.8277 3880.8277 Loop time of 21.867 on 1 procs for 1000 steps with 2000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.731 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.785 | 21.785 | 21.785 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 0.07 Output | 2.9015e-05 | 2.9015e-05 | 2.9015e-05 | 0.0 | 0.00 Modify | 0.061903 | 0.061903 | 0.061903 | 0.0 | 0.28 Other | | 0.005452 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128304 ave 128304 max 128304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128304 Ave neighs/atom = 64.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860066113322, Press = 0.758400864042186 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8402.5233 -8402.5233 -8487.4275 -8487.4275 328.58779 328.58779 23361.657 23361.657 3880.8277 3880.8277 37000 -8404.6755 -8404.6755 -8489.0927 -8489.0927 326.70317 326.70317 23418.974 23418.974 -495.0376 -495.0376 Loop time of 21.9117 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.638 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.829 | 21.829 | 21.829 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 0.07 Output | 3.9073e-05 | 3.9073e-05 | 3.9073e-05 | 0.0 | 0.00 Modify | 0.06182 | 0.06182 | 0.06182 | 0.0 | 0.28 Other | | 0.005464 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128378 ave 128378 max 128378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128378 Ave neighs/atom = 64.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739325381792, Press = -2.22656953020511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8404.6755 -8404.6755 -8489.0927 -8489.0927 326.70317 326.70317 23418.974 23418.974 -495.0376 -495.0376 38000 -8402.3785 -8402.3785 -8489.3599 -8489.3599 336.62716 336.62716 23426.639 23426.639 -996.70635 -996.70635 Loop time of 21.866 on 1 procs for 1000 steps with 2000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.733 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.784 | 21.784 | 21.784 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 0.07 Output | 2.9556e-05 | 2.9556e-05 | 2.9556e-05 | 0.0 | 0.00 Modify | 0.061959 | 0.061959 | 0.061959 | 0.0 | 0.28 Other | | 0.005467 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128270 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733793648136, Press = 0.592497297374319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8402.3785 -8402.3785 -8489.3599 -8489.3599 336.62716 336.62716 23426.639 23426.639 -996.70635 -996.70635 39000 -8405.3835 -8405.3835 -8487.6649 -8487.6649 318.43757 318.43757 23398.281 23398.281 1049.8294 1049.8294 Loop time of 21.932 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.092 hours/ns, 45.595 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.85 | 21.85 | 21.85 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 0.07 Output | 2.9025e-05 | 2.9025e-05 | 2.9025e-05 | 0.0 | 0.00 Modify | 0.061912 | 0.061912 | 0.061912 | 0.0 | 0.28 Other | | 0.005461 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128306 ave 128306 max 128306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128306 Ave neighs/atom = 64.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70294860778, Press = 0.274371279261935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8405.3835 -8405.3835 -8487.6649 -8487.6649 318.43757 318.43757 23398.281 23398.281 1049.8294 1049.8294 40000 -8402.5166 -8402.5166 -8487.552 -8487.552 329.09587 329.09587 23411.087 23411.087 334.32566 334.32566 Loop time of 21.8956 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.671 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.813 | 21.813 | 21.813 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 0.07 Output | 4.0416e-05 | 4.0416e-05 | 4.0416e-05 | 0.0 | 0.00 Modify | 0.061967 | 0.061967 | 0.061967 | 0.0 | 0.28 Other | | 0.005463 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128348 ave 128348 max 128348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128348 Ave neighs/atom = 64.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709627834462, Press = -0.716003665362372 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8402.5166 -8402.5166 -8487.552 -8487.552 329.09587 329.09587 23411.087 23411.087 334.32566 334.32566 41000 -8406.9786 -8406.9786 -8491.1973 -8491.1973 325.93494 325.93494 23421.501 23421.501 -1038.2042 -1038.2042 Loop time of 21.8656 on 1 procs for 1000 steps with 2000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.734 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.783 | 21.783 | 21.783 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 0.07 Output | 2.9405e-05 | 2.9405e-05 | 2.9405e-05 | 0.0 | 0.00 Modify | 0.061855 | 0.061855 | 0.061855 | 0.0 | 0.28 Other | | 0.005457 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128308 ave 128308 max 128308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128308 Ave neighs/atom = 64.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.665188976177, Press = 1.28739869315268 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8406.9786 -8406.9786 -8491.1973 -8491.1973 325.93494 325.93494 23421.501 23421.501 -1038.2042 -1038.2042 42000 -8401.7718 -8401.7718 -8487.6711 -8487.6711 332.43914 332.43914 23367.011 23367.011 3356.1256 3356.1256 Loop time of 21.7923 on 1 procs for 1000 steps with 2000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.888 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.71 | 21.71 | 21.71 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 0.07 Output | 3.203e-05 | 3.203e-05 | 3.203e-05 | 0.0 | 0.00 Modify | 0.061799 | 0.061799 | 0.061799 | 0.0 | 0.28 Other | | 0.005477 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128256 ave 128256 max 128256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128256 Ave neighs/atom = 64.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616804091061, Press = 0.595511267307478 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8401.7718 -8401.7718 -8487.6711 -8487.6711 332.43914 332.43914 23367.011 23367.011 3356.1256 3356.1256 43000 -8399.1734 -8399.1734 -8487.0959 -8487.0959 340.26948 340.26948 23435.747 23435.747 -1329.2568 -1329.2568 Loop time of 21.9214 on 1 procs for 1000 steps with 2000 atoms Performance: 3.941 ns/day, 6.089 hours/ns, 45.618 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.839 | 21.839 | 21.839 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 0.07 Output | 4.0416e-05 | 4.0416e-05 | 4.0416e-05 | 0.0 | 0.00 Modify | 0.061947 | 0.061947 | 0.061947 | 0.0 | 0.28 Other | | 0.005459 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128364 ave 128364 max 128364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128364 Ave neighs/atom = 64.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725269434339, Press = -2.39878595245666 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8399.1734 -8399.1734 -8487.0959 -8487.0959 340.26948 340.26948 23435.747 23435.747 -1329.2568 -1329.2568 44000 -8404.2017 -8404.2017 -8488.4967 -8488.4967 326.23004 326.23004 23422.628 23422.628 -832.02505 -832.02505 Loop time of 21.9137 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.634 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.831 | 21.831 | 21.831 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 0.07 Output | 2.9455e-05 | 2.9455e-05 | 2.9455e-05 | 0.0 | 0.00 Modify | 0.061948 | 0.061948 | 0.061948 | 0.0 | 0.28 Other | | 0.005481 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128292 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749462455509, Press = 1.36354612890034 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8404.2017 -8404.2017 -8488.4967 -8488.4967 326.23004 326.23004 23422.628 23422.628 -832.02505 -832.02505 45000 -8398.1805 -8398.1805 -8486.3298 -8486.3298 341.14691 341.14691 23394.872 23394.872 1689.6156 1689.6156 Loop time of 21.7801 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.913 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.698 | 21.698 | 21.698 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 0.07 Output | 3.0508e-05 | 3.0508e-05 | 3.0508e-05 | 0.0 | 0.00 Modify | 0.061911 | 0.061911 | 0.061911 | 0.0 | 0.28 Other | | 0.005457 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128278 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833815014718, Press = 0.246840607540069 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8398.1805 -8398.1805 -8486.3298 -8486.3298 341.14691 341.14691 23394.872 23394.872 1689.6156 1689.6156 46000 -8404.056 -8404.056 -8490.7175 -8490.7175 335.38908 335.38908 23408.561 23408.561 -5.9430691 -5.9430691 Loop time of 21.8421 on 1 procs for 1000 steps with 2000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.783 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.76 | 21.76 | 21.76 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 0.07 Output | 4.0456e-05 | 4.0456e-05 | 4.0456e-05 | 0.0 | 0.00 Modify | 0.061945 | 0.061945 | 0.061945 | 0.0 | 0.28 Other | | 0.005477 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128358 ave 128358 max 128358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128358 Ave neighs/atom = 64.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859563036998, Press = -0.697833594207596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8404.056 -8404.056 -8490.7175 -8490.7175 335.38908 335.38908 23408.561 23408.561 -5.9430691 -5.9430691 47000 -8402.4582 -8402.4582 -8486.7772 -8486.7772 326.32294 326.32294 23418.002 23418.002 -120.80883 -120.80883 Loop time of 21.844 on 1 procs for 1000 steps with 2000 atoms Performance: 3.955 ns/day, 6.068 hours/ns, 45.779 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.762 | 21.762 | 21.762 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014994 | 0.014994 | 0.014994 | 0.0 | 0.07 Output | 2.8824e-05 | 2.8824e-05 | 2.8824e-05 | 0.0 | 0.00 Modify | 0.061874 | 0.061874 | 0.061874 | 0.0 | 0.28 Other | | 0.00546 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128274 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79944183606, Press = -0.383839461599028 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8402.4582 -8402.4582 -8486.7772 -8486.7772 326.32294 326.32294 23418.002 23418.002 -120.80883 -120.80883 48000 -8404.7842 -8404.7842 -8489.6663 -8489.6663 328.50269 328.50269 23411.125 23411.125 19.748014 19.748014 Loop time of 21.8223 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.825 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.74 | 21.74 | 21.74 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015011 | 0.015011 | 0.015011 | 0.0 | 0.07 Output | 3.8883e-05 | 3.8883e-05 | 3.8883e-05 | 0.0 | 0.00 Modify | 0.061896 | 0.061896 | 0.061896 | 0.0 | 0.28 Other | | 0.005484 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796795388828, Press = -0.414160016344619 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8404.7842 -8404.7842 -8489.6663 -8489.6663 328.50269 328.50269 23411.125 23411.125 19.748014 19.748014 49000 -8402.9602 -8402.9602 -8488.7249 -8488.7249 331.91846 331.91846 23408.771 23408.771 357.36228 357.36228 Loop time of 21.8779 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.077 hours/ns, 45.708 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.795 | 21.795 | 21.795 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 0.07 Output | 2.8183e-05 | 2.8183e-05 | 2.8183e-05 | 0.0 | 0.00 Modify | 0.061952 | 0.061952 | 0.061952 | 0.0 | 0.28 Other | | 0.005463 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873879073458, Press = 0.0349844932226044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8402.9602 -8402.9602 -8488.7249 -8488.7249 331.91846 331.91846 23408.771 23408.771 357.36228 357.36228 50000 -8401.0088 -8401.0088 -8487.0582 -8487.0582 333.02038 333.02038 23408.88 23408.88 593.49148 593.49148 Loop time of 21.8478 on 1 procs for 1000 steps with 2000 atoms Performance: 3.955 ns/day, 6.069 hours/ns, 45.771 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.766 | 21.766 | 21.766 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014967 | 0.014967 | 0.014967 | 0.0 | 0.07 Output | 2.9886e-05 | 2.9886e-05 | 2.9886e-05 | 0.0 | 0.00 Modify | 0.061825 | 0.061825 | 0.061825 | 0.0 | 0.28 Other | | 0.005478 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128352 ave 128352 max 128352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128352 Ave neighs/atom = 64.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911936554102, Press = -0.288391826617046 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8401.0088 -8401.0088 -8487.0582 -8487.0582 333.02038 333.02038 23408.88 23408.88 593.49148 593.49148 51000 -8404.5186 -8404.5186 -8488.4337 -8488.4337 324.76021 324.76021 23413.37 23413.37 -123.49136 -123.49136 Loop time of 21.8623 on 1 procs for 1000 steps with 2000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.741 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.78 | 21.78 | 21.78 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 0.07 Output | 4.1608e-05 | 4.1608e-05 | 4.1608e-05 | 0.0 | 0.00 Modify | 0.061846 | 0.061846 | 0.061846 | 0.0 | 0.28 Other | | 0.005458 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128320 ave 128320 max 128320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128320 Ave neighs/atom = 64.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962910201723, Press = -0.316992239440878 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8404.5186 -8404.5186 -8488.4337 -8488.4337 324.76021 324.76021 23413.37 23413.37 -123.49136 -123.49136 52000 -8400.2683 -8400.2683 -8487.8593 -8487.8593 338.98631 338.98631 23419.989 23419.989 -me of 21.7514 on 1 procs for 1000 steps with 2000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.974 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.669 | 21.669 | 21.669 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 0.07 Output | 2.9656e-05 | 2.9656e-05 | 2.9656e-05 | 0.0 | 0.00 Modify | 0.061825 | 0.061825 | 0.061825 | 0.0 | 0.28 Other | | 0.005185 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128200 ave 128200 max 128200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128200 Ave neighs/atom = 64.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.490756797944, Press = 2.9772889477293 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8407.991 -8407.991 -8492.1176 -8492.1176 325.57851 325.57851 23434.849 23434.849 -2181.4923 -2181.4923 53000 -8414.5218 -8414.5218 -8493.4148 -8493.4148 305.32392 305.32392 23404.89 23404.89 -378.57447 -378.57447 Loop time of 21.71 on 1 procs for 1000 steps with 2000 atoms Performance: 3.980 ns/day, 6.031 hours/ns, 46.062 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.628 | 21.628 | 21.628 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 0.07 Output | 2.8724e-05 | 2.8724e-05 | 2.8724e-05 | 0.0 | 0.00 Modify | 0.061722 | 0.061722 | 0.061722 | 0.0 | 0.28 Other | | 0.005202 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128250 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504755277926, Press = 2.94202355826101 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8414.5218 -8414.5218 -8493.4148 -8493.4148 305.32392 305.32392 23404.89 23404.89 -378.57447 -378.57447 54000 -8409.1191 -8409.1191 -8490.4147 -8490.4147 314.62241 314.62241 23393.889 23393.889 911.69732 911.69732 Loop time of 21.8248 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.819 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.743 | 21.743 | 21.743 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 0.07 Output | 3.7621e-05 | 3.7621e-05 | 3.7621e-05 | 0.0 | 0.00 Modify | 0.061739 | 0.061739 | 0.061739 | 0.0 | 0.28 Other | | 0.005188 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 64.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.544745256605, Press = 2.97183742570159 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8409.1191 -8409.1191 -8490.4147 -8490.4147 314.62241 314.62241 23393.889 23393.889 911.69732 911.69732 55000 -8413.8281 -8413.8281 -8497.1011 -8497.1011 322.27509 322.27509 23370.25 23370.25 1772.4627 1772.4627 Loop time of 21.8759 on 1 procs for 1000 steps with 2000 atoms Performance: 3.950 ns/day, 6.077 hours/ns, 45.712 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.794 | 21.794 | 21.794 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 0.07 Output | 2.9435e-05 | 2.9435e-05 | 2.9435e-05 | 0.0 | 0.00 Modify | 0.061804 | 0.061804 | 0.061804 | 0.0 | 0.28 Other | | 0.00518 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128262 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.55502116481, Press = 2.59945294646592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8413.8281 -8413.8281 -8497.1011 -8497.1011 322.27509 322.27509 23370.25 23370.25 1772.4627 1772.4627 56000 -8417.4175 -8417.4175 -8495.8274 -8495.8274 303.45423 303.45423 23359.022 23359.022 2541.5606 2541.5606 Loop time of 21.7562 on 1 procs for 1000 steps with 2000 atoms Performance: 3.971 ns/day, 6.043 hours/ns, 45.964 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.674 | 21.674 | 21.674 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 0.07 Output | 3.2692e-05 | 3.2692e-05 | 3.2692e-05 | 0.0 | 0.00 Modify | 0.061724 | 0.061724 | 0.061724 | 0.0 | 0.28 Other | | 0.005201 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128228 ave 128228 max 128228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128228 Ave neighs/atom = 64.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.542227286576, Press = 1.27306921764682 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8417.4175 -8417.4175 -8495.8274 -8495.8274 303.45423 303.45423 23359.022 23359.022 2541.5606 2541.5606 57000 -8414.0591 -8414.0591 -8494.8557 -8494.8557 312.69122 312.69122 23383.567 23383.567 907.91108 907.91108 Loop time of 21.7205 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.039 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.639 | 21.639 | 21.639 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.07 Output | 3.758e-05 | 3.758e-05 | 3.758e-05 | 0.0 | 0.00 Modify | 0.061846 | 0.061846 | 0.061846 | 0.0 | 0.28 Other | | 0.005216 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128208 ave 128208 max 128208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128208 Ave neighs/atom = 64.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.534711540975, Press = 0.547311882102407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8414.0591 -8414.0591 -8494.8557 -8494.8557 312.69122 312.69122 23383.567 23383.567 907.91108 907.91108 58000 -8416.4453 -8416.4453 -8497.5091 -8497.5091 313.72562 313.72562 23411.959 23411.959 -1497.8081 -1497.8081 Loop time of 21.7164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.979 ns/day, 6.032 hours/ns, 46.048 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.635 | 21.635 | 21.635 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 0.07 Output | 2.9365e-05 | 2.9365e-05 | 2.9365e-05 | 0.0 | 0.00 Modify | 0.061743 | 0.061743 | 0.061743 | 0.0 | 0.28 Other | | 0.005184 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128242 ave 128242 max 128242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128242 Ave neighs/atom = 64.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512489557679, Press = 0.342213991827194 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8416.4453 -8416.4453 -8497.5091 -8497.5091 313.72562 313.72562 23411.959 23411.959 -1497.8081 -1497.8081 59000 -8412.5559 -8412.5559 -8493.4268 -8493.4268 312.97871 312.97871 23428.729 23428.729 -1950.7866 -1950.7866 Loop time of 21.6521 on 1 procs for 1000 steps with 2000 atoms Performance: 3.990 ns/day, 6.014 hours/ns, 46.185 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.57 | 21.57 | 21.57 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.07 Output | 3.5015e-05 | 3.5015e-05 | 3.5015e-05 | 0.0 | 0.00 Modify | 0.061729 | 0.061729 | 0.061729 | 0.0 | 0.29 Other | | 0.005193 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128192 ave 128192 max 128192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128192 Ave neighs/atom = 64.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459166857278, Press = 1.12007702942668 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8412.5559 -8412.5559 -8493.4268 -8493.4268 312.97871 312.97871 23428.729 23428.729 -1950.7866 -1950.7866 60000 -8414.8918 -8414.8918 -8495.3509 -8495.3509 311.38533 311.38533 23410.072 23410.072 -1042.2136 -1042.2136 Loop time of 21.7171 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.047 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.635 | 21.635 | 21.635 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 0.07 Output | 2.9395e-05 | 2.9395e-05 | 2.9395e-05 | 0.0 | 0.00 Modify | 0.06167 | 0.06167 | 0.06167 | 0.0 | 0.28 Other | | 0.005193 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128182 ave 128182 max 128182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128182 Ave neighs/atom = 64.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.438809504793, Press = 2.09382426070024 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8414.8918 -8414.8918 -8495.3509 -8495.3509 311.38533 311.38533 23410.072 23410.072 -1042.2136 -1042.2136 61000 -8411.953 -8411.953 -8494.4637 -8494.4637 319.32507 319.32507 23395.676 23395.676 304.08017 304.08017 Loop time of 21.7615 on 1 procs for 1000 steps with 2000 atoms Performance: 3.970 ns/day, 6.045 hours/ns, 45.953 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.68 | 21.68 | 21.68 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 0.07 Output | 2.8965e-05 | 2.8965e-05 | 2.8965e-05 | 0.0 | 0.00 Modify | 0.06179 | 0.06179 | 0.06179 | 0.0 | 0.28 Other | | 0.005185 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430931922255, Press = 2.45541729883465 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8411.953 -8411.953 -8494.4637 -8494.4637 319.32507 319.32507 23395.676 23395.676 304.08017 304.08017 62000 -8415.8206 -8415.8206 -8497.148 -8497.148 314.74519 314.74519 23371.347 23371.347 1618.8089 1618.8089 Loop time of 21.7331 on 1 procs for 1000 steps with 2000 atoms Performance: 3.976 ns/day, 6.037 hours/ns, 46.013 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.651 | 21.651 | 21.651 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.07 Output | 6.1996e-05 | 6.1996e-05 | 6.1996e-05 | 0.0 | 0.00 Modify | 0.06183 | 0.06183 | 0.06183 | 0.0 | 0.28 Other | | 0.005219 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128228 ave 128228 max 128228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128228 Ave neighs/atom = 64.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383717365542, Press = 2.28972723775062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8415.8206 -8415.8206 -8497.148 -8497.148 314.74519 314.74519 23371.347 23371.347 1618.8089 1618.8089 63000 -8413.7154 -8413.7154 -8494.637 -8494.637 313.17473 313.17473 23375.712 23375.712 1682.0384 1682.0384 Loop time of 21.6886 on 1 procs for 1000 steps with 2000 atoms Performance: 3.984 ns/day, 6.025 hours/ns, 46.107 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.607 | 21.607 | 21.607 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 0.07 Output | 3.4995e-05 | 3.4995e-05 | 3.4995e-05 | 0.0 | 0.00 Modify | 0.061799 | 0.061799 | 0.061799 | 0.0 | 0.28 Other | | 0.0052 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128234 ave 128234 max 128234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128234 Ave neighs/atom = 64.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.356845283145, Press = 1.03632605280675 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8413.7154 -8413.7154 -8494.637 -8494.637 313.17473 313.17473 23375.712 23375.712 1682.0384 1682.0384 64000 -8416.284 -8416.284 -8496.2554 -8496.2554 309.49758 309.49758 23392.824 23392.824 97.512761 97.512761 Loop time of 21.8259 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.063 hours/ns, 45.817 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.744 | 21.744 | 21.744 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 0.07 Output | 2.8473e-05 | 2.8473e-05 | 2.8473e-05 | 0.0 | 0.00 Modify | 0.061759 | 0.061759 | 0.061759 | 0.0 | 0.28 Other | | 0.005312 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128242 ave 128242 max 128242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128242 Ave neighs/atom = 64.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.311806400938, Press = -0.213234454822392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8416.284 -8416.284 -8496.2554 -8496.2554 309.49758 309.49758 23392.824 23392.824 97.512761 97.512761 65000 -8415.1944 -8415.1944 -8493.7576 -8493.7576 304.04752 304.04752 23423.297 23423.297 -1772.8985 -1772.8985 Loop time of 21.7814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.911 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.699 | 21.699 | 21.699 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 0.07 Output | 3.9013e-05 | 3.9013e-05 | 3.9013e-05 | 0.0 | 0.00 Modify | 0.061774 | 0.061774 | 0.061774 | 0.0 | 0.28 Other | | 0.005313 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128204 ave 128204 max 128204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128204 Ave neighs/atom = 64.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.340830127941, Press = 0.539899182221548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8415.1944 -8415.1944 -8493.7576 -8493.7576 304.04752 304.04752 23423.297 23423.297 -1772.8985 -1772.8985 66000 -8411.4299 -8411.4299 -8492.5583 -8492.5583 313.97504 313.97504 23432.594 23432.594 -2133.5889 -2133.5889 Loop time of 21.7918 on 1 procs for 1000 steps with 2000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.889 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.71 | 21.71 | 21.71 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 0.07 Output | 2.8023e-05 | 2.8023e-05 | 2.8023e-05 | 0.0 | 0.00 Modify | 0.061663 | 0.061663 | 0.061663 | 0.0 | 0.28 Other | | 0.005175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128228 ave 128228 max 128228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128228 Ave neighs/atom = 64.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358627691415, Press = 1.65422991611536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8411.4299 -8411.4299 -8492.5583 -8492.5583 313.97504 313.97504 23432.594 23432.594 -2133.5889 -2133.5889 67000 -8412.7498 -8412.7498 -8494.3483 -8494.3483 315.79463 315.79463 23419.856 23419.856 -1608.2766 -1608.2766 Loop time of 21.7239 on 1 procs for 1000 steps with 2000 atoms Performance: 3.977 ns/day, 6.034 hours/ns, 46.032 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.642 | 21.642 | 21.642 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.07 Output | 2.8834e-05 | 2.8834e-05 | 2.8834e-05 | 0.0 | 0.00 Modify | 0.061717 | 0.061717 | 0.061717 | 0.0 | 0.28 Other | | 0.005204 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128218 ave 128218 max 128218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128218 Ave neighs/atom = 64.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406509221926, Press = 2.11179110333031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8412.7498 -8412.7498 -8494.3483 -8494.3483 315.79463 315.79463 23419.856 23419.856 -1608.2766 -1608.2766 68000 -8413.3732 -8413.3732 -8494.1588 -8494.1588 312.64885 312.64885 23407.183 23407.183 -574.42524 -574.42524 Loop time of 21.6554 on 1 procs for 1000 steps with 2000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.178 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.574 | 21.574 | 21.574 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 0.07 Output | 3.6869e-05 | 3.6869e-05 | 3.6869e-05 | 0.0 | 0.00 Modify | 0.061693 | 0.061693 | 0.061693 | 0.0 | 0.28 Other | | 0.005206 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128256 ave 128256 max 128256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128256 Ave neighs/atom = 64.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405130058995, Press = 2.08269673494617 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8413.3732 -8413.3732 -8494.1588 -8494.1588 312.64885 312.64885 23407.183 23407.183 -574.42524 -574.42524 69000 -8414.3139 -8414.3139 -8494.7175 -8494.7175 311.1703 311.1703 23403.98 23403.98 -425.81902 -425.81902 Loop time of 21.7629 on 1 procs for 1000 steps with 2000 atoms Performance: 3.970 ns/day, 6.045 hours/ns, 45.950 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.681 | 21.681 | 21.681 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 0.07 Output | 2.8784e-05 | 2.8784e-05 | 2.8784e-05 | 0.0 | 0.00 Modify | 0.061851 | 0.061851 | 0.061851 | 0.0 | 0.28 Other | | 0.005193 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128234 ave 128234 max 128234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128234 Ave neighs/atom = 64.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43231455052, Press = 1.77505099781458 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8414.3139 -8414.3139 -8494.7175 -8494.7175 311.1703 311.1703 23403.98 23403.98 -425.81902 -425.81902 70000 -8409.0911 -8409.0911 -8492.1822 -8492.1822 321.57138 321.57138 23409.986 23409.986 -390.2902 -390.2902 Loop time of 21.8463 on 1 procs for 1000 steps with 2000 atoms Performance: 3.955 ns/day, 6.068 hours/ns, 45.774 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.764 | 21.764 | 21.764 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 0.07 Output | 2.8694e-05 | 2.8694e-05 | 2.8694e-05 | 0.0 | 0.00 Modify | 0.061919 | 0.061919 | 0.061919 | 0.0 | 0.28 Other | | 0.0052 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128236 ave 128236 max 128236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128236 Ave neighs/atom = 64.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446625971, Press = 1.48706018527834 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8409.0911 -8409.0911 -8492.1822 -8492.1822 321.57138 321.57138 23409.986 23409.986 -390.2902 -390.2902 71000 -8412.9287 -8412.9287 -8494.4581 -8494.4581 315.52709 315.52709 23411.286 23411.286 -964.57191 -964.57191 Loop time of 21.7529 on 1 procs for 1000 steps with 2000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.971 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.671 | 21.671 | 21.671 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 0.07 Output | 4.0927e-05 | 4.0927e-05 | 4.0927e-05 | 0.0 | 0.00 Modify | 0.061826 | 0.061826 | 0.061826 | 0.0 | 0.28 Other | | 0.005224 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128250 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.456717837891, Press = 1.34126781996613 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8412.9287 -8412.9287 -8494.4581 -8494.4581 315.52709 315.52709 23411.286 23411.286 -964.57191 -964.57191 72000 -8413.0146 -8413.0146 -8495.7482 -8495.7482 320.18736 320.18736 23405.765 23405.765 -767.68418 -767.68418 Loop time of 21.8499 on 1 procs for 1000 steps with 2000 atoms Performance: 3.954 ns/day, 6.069 hours/ns, 45.767 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.768 | 21.768 | 21.768 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01485 | 0.01485 | 0.01485 | 0.0 | 0.07 Output | 2.8784e-05 | 2.8784e-05 | 2.8784e-05 | 0.0 | 0.00 Modify | 0.061696 | 0.061696 | 0.061696 | 0.0 | 0.28 Other | | 0.005183 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128220 ave 128220 max 128220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128220 Ave neighs/atom = 64.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420526422896, Press = 1.83264203733806 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8413.0146 -8413.0146 -8495.7482 -8495.7482 320.18736 320.18736 23405.765 23405.765 -767.68418 -767.68418 73000 -8413.2655 -8413.2655 -8494.485 -8494.485 314.32759 314.32759 23377.542 23377.542 1564.7257 1564.7257 Loop time of 21.8918 on 1 procs for 1000 steps with 2000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.679 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.81 | 21.81 | 21.81 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 0.07 Output | 2.8563e-05 | 2.8563e-05 | 2.8563e-05 | 0.0 | 0.00 Modify | 0.061729 | 0.061729 | 0.061729 | 0.0 | 0.28 Other | | 0.00518 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391897104987, Press = 2.01204675552809 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8413.2655 -8413.2655 -8494.485 -8494.485 314.32759 314.32759 23377.542 23377.542 1564.7257 1564.7257 74000 -8414.4813 -8414.4813 -8492.5573 -8492.5573 302.16203 302.16203 23356.165 23356.165 3173.6846 3173.6846 Loop time of 21.8364 on 1 procs for 1000 steps with 2000 atoms Performance: 3.957 ns/day, 6.066 hours/ns, 45.795 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.754 | 21.754 | 21.754 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 0.07 Output | 2.8343e-05 | 2.8343e-05 | 2.8343e-05 | 0.0 | 0.00 Modify | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.28 Other | | 0.005187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128248 ave 128248 max 128248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128248 Ave neighs/atom = 64.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.351739103807, Press = 1.64538725457926 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8414.4813 -8414.4813 -8492.5573 -8492.5573 302.16203 302.16203 23356.165 23356.165 3173.6846 3173.6846 75000 -8413.7701 -8413.7701 -8496.5426 -8496.5426 320.33826 320.33826 23366.326 23366.326 2072.54 2072.54 Loop time of 21.8043 on 1 procs for 1000 steps with 2000 atoms Performance: 3.963 ns/day, 6.057 hours/ns, 45.863 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.722 | 21.722 | 21.722 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014873 | 0.014873 | 0.014873 | 0.0 | 0.07 Output | 2.8283e-05 | 2.8283e-05 | 2.8283e-05 | 0.0 | 0.00 Modify | 0.061816 | 0.061816 | 0.061816 | 0.0 | 0.28 Other | | 0.005181 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.326985881304, Press = 0.936139683858397 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8413.7701 -8413.7701 -8496.5426 -8496.5426 320.33826 320.33826 23366.326 23366.326 2072.54 2072.54 76000 -8409.1468 -8409.1468 -8490.2762 -8490.2762 313.97931 313.97931 23400.153 23400.153 541.74058 541.74058 Loop time of 21.7469 on 1 procs for 1000 steps with 2000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.984 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.665 | 21.665 | 21.665 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 0.07 Output | 3.751e-05 | 3.751e-05 | 3.751e-05 | 0.0 | 0.00 Modify | 0.061823 | 0.061823 | 0.061823 | 0.0 | 0.28 Other | | 0.005194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.326316631047, Press = 0.811981279063767 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8409.1468 -8409.1468 -8490.2762 -8490.2762 313.97931 313.97931 23400.153 23400.153 541.74058 541.74058 77000 -8414.5142 -8414.5142 -8494.4787 -8494.4787 309.47107 309.47107 23391.197 23391.197 436.79627 436.79627 Loop time of 21.7573 on 1 procs for 1000 steps with 2000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.962 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.675 | 21.675 | 21.675 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.07 Output | 2.8193e-05 | 2.8193e-05 | 2.8193e-05 | 0.0 | 0.00 Modify | 0.061791 | 0.061791 | 0.061791 | 0.0 | 0.28 Other | | 0.005199 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.345274183102, Press = 1.1291168753324 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8414.5142 -8414.5142 -8494.4787 -8494.4787 309.47107 309.47107 23391.197 23391.197 436.79627 436.79627 78000 -8407.8249 -8407.8249 -8491.7213 -8491.7213 324.68755 324.68755 23414.358 23414.358 -628.37383 -628.37383 Loop time of 21.7011 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.081 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.619 | 21.619 | 21.619 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 0.07 Output | 2.9135e-05 | 2.9135e-05 | 2.9135e-05 | 0.0 | 0.00 Modify | 0.061748 | 0.061748 | 0.061748 | 0.0 | 0.28 Other | | 0.005179 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377526605502, Press = 1.04941739544031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8407.8249 -8407.8249 -8491.7213 -8491.7213 324.68755 324.68755 23414.358 23414.358 -628.37383 -628.37383 79000 -8415.1272 -8415.1272 -8495.1277 -8495.1277 309.60992 309.60992 23418.984 23418.984 -1762.2443 -1762.2443 Loop time of 21.865 on 1 procs for 1000 steps with 2000 atoms Performance: 3.952 ns/day, 6.074 hours/ns, 45.735 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.783 | 21.783 | 21.783 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 0.07 Output | 3.702e-05 | 3.702e-05 | 3.702e-05 | 0.0 | 0.00 Modify | 0.061694 | 0.061694 | 0.061694 | 0.0 | 0.28 Other | | 0.005208 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128272 ave 128272 max 128272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128272 Ave neighs/atom = 64.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393885978834, Press = 0.858106797629943 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8415.1272 -8415.1272 -8495.1277 -8495.1277 309.60992 309.60992 23418.984 23418.984 -1762.2443 -1762.2443 80000 -8413.5463 -8413.5463 -8493.9195 -8493.9195 311.0525 311.0525 23439.553 23439.553 -2896.3574 -2896.3574 Loop time of 21.6891 on 1 procs for 1000 steps with 2000 atoms Performance: 3.984 ns/day, 6.025 hours/ns, 46.106 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.607 | 21.607 | 21.607 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.07 Output | 2.8544e-05 | 2.8544e-05 | 2.8544e-05 | 0.0 | 0.00 Modify | 0.061785 | 0.061785 | 0.061785 | 0.0 | 0.28 Other | | 0.005243 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409062148937, Press = 1.45723297136905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8413.5463 -8413.5463 -8493.9195 -8493.9195 311.0525 311.0525 23439.553 23439.553 -2896.3574 -2896.3574 81000 -8409.5575 -8409.5575 -8491.2695 -8491.2695 316.23383 316.23383 23423.615 23423.615 -1313.3771 -1313.3771 Loop time of 21.6239 on 1 procs for 1000 steps with 2000 atoms Performance: 3.996 ns/day, 6.007 hours/ns, 46.245 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.542 | 21.542 | 21.542 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 0.07 Output | 2.8313e-05 | 2.8313e-05 | 2.8313e-05 | 0.0 | 0.00 Modify | 0.061751 | 0.061751 | 0.061751 | 0.0 | 0.29 Other | | 0.005187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128204 ave 128204 max 128204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128204 Ave neighs/atom = 64.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425075643941, Press = 1.97649238481826 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8409.5575 -8409.5575 -8491.2695 -8491.2695 316.23383 316.23383 23423.615 23423.615 -1313.3771 -1313.3771 82000 -8414.7389 -8414.7389 -8494.9733 -8494.9733 310.51543 310.51543 23379.074 23379.074 1213.0544 1213.0544 Loop time of 21.6966 on 1 procs for 1000 steps with 2000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.090 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.615 | 21.615 | 21.615 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 0.07 Output | 3.719e-05 | 3.719e-05 | 3.719e-05 | 0.0 | 0.00 Modify | 0.061762 | 0.061762 | 0.061762 | 0.0 | 0.28 Other | | 0.005216 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454577036687, Press = 1.8482670635441 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8414.7389 -8414.7389 -8494.9733 -8494.9733 310.51543 310.51543 23379.074 23379.074 1213.0544 1213.0544 83000 -8408.7887 -8408.7887 -8491.5564 -8491.5564 320.31949 320.31949 23390.814 23390.814 1121.9137 1121.9137 Loop time of 21.6277 on 1 procs for 1000 steps with 2000 atoms Performance: 3.995 ns/day, 6.008 hours/ns, 46.237 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.546 | 21.546 | 21.546 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.07 Output | 2.9204e-05 | 2.9204e-05 | 2.9204e-05 | 0.0 | 0.00 Modify | 0.06176 | 0.06176 | 0.06176 | 0.0 | 0.29 Other | | 0.005192 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469885024905, Press = 1.21249268918674 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8408.7887 -8408.7887 -8491.5564 -8491.5564 320.31949 320.31949 23390.814 23390.814 1121.9137 1121.9137 84000 -8414.0565 -8414.0565 -8494.7998 -8494.7998 312.48486 312.48486 23387.95 23387.95 639.94095 639.94095 Loop time of 21.7434 on 1 procs for 1000 steps with 2000 atoms Performance: 3.974 ns/day, 6.040 hours/ns, 45.991 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.661 | 21.661 | 21.661 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 0.07 Output | 3.6448e-05 | 3.6448e-05 | 3.6448e-05 | 0.0 | 0.00 Modify | 0.061828 | 0.061828 | 0.061828 | 0.0 | 0.28 Other | | 0.005197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 64.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.464393754984, Press = 0.916927032224729 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8414.0565 -8414.0565 -8494.7998 -8494.7998 312.48486 312.48486 23387.95 23387.95 639.94095 639.94095 85000 -8413.5547 -8413.5547 -8493.9372 -8493.9372 311.08865 311.08865 23390.671 23390.671 477.91644 477.91644 Loop time of 21.7896 on 1 procs for 1000 steps with 2000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.893 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.708 | 21.708 | 21.708 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 0.07 Output | 2.8694e-05 | 2.8694e-05 | 2.8694e-05 | 0.0 | 0.00 Modify | 0.061727 | 0.061727 | 0.061727 | 0.0 | 0.28 Other | | 0.005191 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128256 ave 128256 max 128256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128256 Ave neighs/atom = 64.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443787018211, Press = 1.1298975757419 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8413.5547 -8413.5547 -8493.9372 -8493.9372 311.08865 311.08865 23390.671 23390.671 477.91644 477.91644 86000 -8414.2902 -8414.2902 -8494.2355 -8494.2355 309.39648 309.39648 23379.297 23379.297 1213.3822 1213.3822 Loop time of 21.7667 on 1 procs for 1000 steps with 2000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.942 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.685 | 21.685 | 21.685 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.07 Output | 2.7832e-05 | 2.7832e-05 | 2.7832e-05 | 0.0 | 0.00 Modify | 0.061668 | 0.061668 | 0.061668 | 0.0 | 0.28 Other | | 0.005188 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128232 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40512811145, Press = 0.948780405771357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8414.2902 -8414.2902 -8494.2355 -8494.2355 309.39648 309.39648 23379.297 23379.297 1213.3822 1213.3822 87000 -8417.6388 -8417.6388 -8497.3964 -8497.3964 308.6702 308.6702 23375.493 23375.493 1020.7746 1020.7746 Loop time of 21.6876 on 1 procs for 1000 steps with 2000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.109 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.606 | 21.606 | 21.606 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 0.07 Output | 3.7851e-05 | 3.7851e-05 | 3.7851e-05 | 0.0 | 0.00 Modify | 0.061693 | 0.061693 | 0.061693 | 0.0 | 0.28 Other | | 0.005175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128330 ave 128330 max 128330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128330 Ave neighs/atom = 64.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392789252204, Press = 0.251459704707807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8417.6388 -8417.6388 -8497.3964 -8497.3964 308.6702 308.6702 23375.493 23375.493 1020.7746 1020.7746 88000 -8413.9406 -8413.9406 -8495.8717 -8495.8717 317.08197 317.08197 23414.001 23414.001 -1454.1974 -1454.1974 Loop time of 21.6893 on 1 procs for 1000 steps with 2000 atoms Performance: 3.984 ns/day, 6.025 hours/ns, 46.106 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.607 | 21.607 | 21.607 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 0.07 Output | 2.8584e-05 | 2.8584e-05 | 2.8584e-05 | 0.0 | 0.00 Modify | 0.061731 | 0.061731 | 0.061731 | 0.0 | 0.28 Other | | 0.005189 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353857835721, Press = -0.0308060903280957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8413.9406 -8413.9406 -8495.8717 -8495.8717 317.08197 317.08197 23414.001 23414.001 -1454.1974 -1454.1974 89000 -8414.1673 -8414.1673 -8493.9762 -8493.9762 308.86859 308.86859 23430.941 23430.941 -2380.2058 -2380.2058 Loop time of 21.6965 on 1 procs for 1000 steps with 2000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.090 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.615 | 21.615 | 21.615 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 0.07 Output | 2.8564e-05 | 2.8564e-05 | 2.8564e-05 | 0.0 | 0.00 Modify | 0.061623 | 0.061623 | 0.061623 | 0.0 | 0.28 Other | | 0.005191 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128194 ave 128194 max 128194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128194 Ave neighs/atom = 64.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358277072104, Press = 0.330352899636354 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8414.1673 -8414.1673 -8493.9762 -8493.9762 308.86859 308.86859 23430.941 23430.941 -2380.2058 -2380.2058 90000 -8415.3385 -8415.3385 -8495.8138 -8495.8138 311.44742 311.44742 23416.788 23416.788 -1599.0691 -1599.0691 Loop time of 21.7056 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.029 hours/ns, 46.071 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.624 | 21.624 | 21.624 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.07 Output | 3.5887e-05 | 3.5887e-05 | 3.5887e-05 | 0.0 | 0.00 Modify | 0.061761 | 0.061761 | 0.061761 | 0.0 | 0.28 Other | | 0.005214 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128206 ave 128206 max 128206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128206 Ave neighs/atom = 64.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377150235693, Press = 0.849350052081561 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8415.3385 -8415.3385 -8495.8138 -8495.8138 311.44742 311.44742 23416.788 23416.788 -1599.0691 -1599.0691 91000 -8415.4879 -8415.4879 -8494.8597 -8494.8597 307.17719 307.17719 23407.028 23407.028 -930.4888 -930.4888 Loop time of 21.7651 on 1 procs for 1000 steps with 2000 atoms Performance: 3.970 ns/day, 6.046 hours/ns, 45.945 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.683 | 21.683 | 21.683 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 0.07 Output | 2.8804e-05 | 2.8804e-05 | 2.8804e-05 | 0.0 | 0.00 Modify | 0.06171 | 0.06171 | 0.06171 | 0.0 | 0.28 Other | | 0.00519 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128234 ave 128234 max 128234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128234 Ave neighs/atom = 64.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379696608743, Press = 1.14275243433938 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8415.4879 -8415.4879 -8494.8597 -8494.8597 307.17719 307.17719 23407.028 23407.028 -930.4888 -930.4888 92000 -8413.2904 -8413.2904 -8493.9531 -8493.9531 312.17319 312.17319 23401.224 23401.224 -178.78479 -178.78479 Loop time of 21.6337 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.224 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.552 | 21.552 | 21.552 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 0.07 Output | 2.7913e-05 | 2.7913e-05 | 2.7913e-05 | 0.0 | 0.00 Modify | 0.061614 | 0.061614 | 0.061614 | 0.0 | 0.28 Other | | 0.005191 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128236 ave 128236 max 128236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128236 Ave neighs/atom = 64.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373368304486, Press = 1.36159516928419 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8413.2904 -8413.2904 -8493.9531 -8493.9531 312.17319 312.17319 23401.224 23401.224 -178.78479 -178.78479 93000 -8418.2962 -8418.2962 -8498.5876 -8498.5876 310.73586 310.73586 23350.805 23350.805 2695.7243 2695.7243 Loop time of 21.7371 on 1 procs for 1000 steps with 2000 atoms Performance: 3.975 ns/day, 6.038 hours/ns, 46.004 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.655 | 21.655 | 21.655 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 0.07 Output | 3.6518e-05 | 3.6518e-05 | 3.6518e-05 | 0.0 | 0.00 Modify | 0.061784 | 0.061784 | 0.061784 | 0.0 | 0.28 Other | | 0.005208 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38160013655, Press = 1.74883333057254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8418.2962 -8418.2962 -8498.5876 -8498.5876 310.73586 310.73586 23350.805 23350.805 2695.7243 2695.7243 94000 -8413.0711 -8413.0711 -8494.506 -8494.506 315.1614 315.1614 23336.036 23336.036 4515.3073 4515.3073 Loop time of 21.6949 on 1 procs for 1000 steps with 2000 atoms Performance: 3.983 ns/day, 6.026 hours/ns, 46.094 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.613 | 21.613 | 21.613 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 0.07 Output | 2.8544e-05 | 2.8544e-05 | 2.8544e-05 | 0.0 | 0.00 Modify | 0.061684 | 0.061684 | 0.061684 | 0.0 | 0.28 Other | | 0.005191 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 64.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358884176942, Press = 0.908372818318053 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8413.0711 -8413.0711 -8494.506 -8494.506 315.1614 315.1614 23336.036 23336.036 4515.3073 4515.3073 95000 -8413.5279 -8413.5279 -8493.1163 -8493.1163 308.01525 308.01525 23375.29 23375.29 1820.8848 1820.8848 Loop time of 21.721 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.034 hours/ns, 46.038 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.639 | 21.639 | 21.639 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 0.07 Output | 3.5416e-05 | 3.5416e-05 | 3.5416e-05 | 0.0 | 0.00 Modify | 0.061673 | 0.061673 | 0.061673 | 0.0 | 0.28 Other | | 0.005191 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128316 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385024877209, Press = 0.414090721379421 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8413.5279 -8413.5279 -8493.1163 -8493.1163 308.01525 308.01525 23375.29 23375.29 1820.8848 1820.8848 96000 -8418.6544 -8418.6544 -8495.751 -8495.751 298.37183 298.37183 23396.209 23396.209 -338.78874 -338.78874 Loop time of 21.6444 on 1 procs for 1000 steps with 2000 atoms Performance: 3.992 ns/day, 6.012 hours/ns, 46.201 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.563 | 21.563 | 21.563 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.07 Output | 3.0607e-05 | 3.0607e-05 | 3.0607e-05 | 0.0 | 0.00 Modify | 0.061729 | 0.061729 | 0.061729 | 0.0 | 0.29 Other | | 0.005171 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128268 ave 128268 max 128268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128268 Ave neighs/atom = 64.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366782196476, Press = 0.516769091266713 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8418.6544 -8418.6544 -8495.751 -8495.751 298.37183 298.37183 23396.209 23396.209 -338.78874 -338.78874 97000 -8413.3733 -8413.3733 -8494.9038 -8494.9038 315.5312 315.5312 23416.567 23416.567 -1438.8229 -1438.8229 Loop time of 21.68 on 1 procs for 1000 steps with 2000 atoms Performance: 3.985 ns/day, 6.022 hours/ns, 46.125 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.598 | 21.598 | 21.598 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 0.07 Output | 5.9512e-05 | 5.9512e-05 | 5.9512e-05 | 0.0 | 0.00 Modify | 0.061761 | 0.061761 | 0.061761 | 0.0 | 0.28 Other | | 0.005172 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128232 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361244659681, Press = 0.808098377960825 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8413.3733 -8413.3733 -8494.9038 -8494.9038 315.5312 315.5312 23416.567 23416.567 -1438.8229 -1438.8229 98000 -8413.3563 -8413.3563 -8494.5969 -8494.5969 314.40918 314.40918 23442.961 23442.961 -3381.3658 -3381.3658 Loop time of 21.7198 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.041 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.638 | 21.638 | 21.638 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015013 | 0.015013 | 0.015013 | 0.0 | 0.07 Output | 3.7942e-05 | 3.7942e-05 | 3.7942e-05 | 0.0 | 0.00 Modify | 0.061831 | 0.061831 | 0.061831 | 0.0 | 0.28 Other | | 0.005194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128232 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354800812405, Press = 1.145594139761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8413.3563 -8413.3563 -8494.5969 -8494.5969 314.40918 314.40918 23442.961 23442.961 -3381.3658 -3381.3658 99000 -8414.3284 -8414.3284 -8495.2148 -8495.2148 313.03896 313.03896 23429.758 23429.758 -2440.6776 -2440.6776 Loop time of 21.7558 on 1 procs for 1000 steps with 2000 atoms Performance: 3.971 ns/day, 6.043 hours/ns, 45.965 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.674 | 21.674 | 21.674 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.07 Output | 2.8143e-05 | 2.8143e-05 | 2.8143e-05 | 0.0 | 0.00 Modify | 0.061709 | 0.061709 | 0.061709 | 0.0 | 0.28 Other | | 0.005196 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128212 ave 128212 max 128212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128212 Ave neighs/atom = 64.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.34253920351, Press = 1.99663040715869 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8414.3284 -8414.3284 -8495.2148 -8495.2148 313.03896 313.03896 23429.758 23429.758 -2440.6776 -2440.6776 100000 -8413.3733 -8413.3733 -8494.0155 -8494.0155 312.09359 312.09359 23395.646 23395.646 212.33742 212.33742 Loop time of 21.8162 on 1 procs for 1000 steps with 2000 atoms Performance: 3.960 ns/day, 6.060 hours/ns, 45.837 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.734 | 21.734 | 21.734 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.07 Output | 2.8714e-05 | 2.8714e-05 | 2.8714e-05 | 0.0 | 0.00 Modify | 0.061848 | 0.061848 | 0.061848 | 0.0 | 0.28 Other | | 0.005201 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128234 ave 128234 max 128234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128234 Ave neighs/atom = 64.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.327630209774, Press = 1.57127254971745 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8413.3733 -8413.3733 -8494.0155 -8494.0155 312.09359 312.09359 23395.646 23395.646 212.33742 212.33742 101000 -8413.1366 -8413.1366 -8495.7805 -8495.7805 319.84048 319.84048 23382.35 23382.35 979.97427 979.97427 Loop time of 21.8415 on 1 procs for 1000 steps with 2000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.784 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.76 | 21.76 | 21.76 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 0.07 Output | 3.6498e-05 | 3.6498e-05 | 3.6498e-05 | 0.0 | 0.00 Modify | 0.061675 | 0.061675 | 0.061675 | 0.0 | 0.28 Other | | 0.005198 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128266 ave 128266 max 128266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128266 Ave neighs/atom = 64.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.345952755856, Press = 1.24340453399797 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8413.1366 -8413.1366 -8495.7805 -8495.7805 319.84048 319.84048 23382.35 23382.35 979.97427 979.97427 102000 -8411.6596 -8411.6596 -8493.7271 -8493.7271 317.60971 317.60971 23374.731 23374.731 1811.2996 1811.2996 Loop time of 21.8181 on 1 procs for 1000 steps with 2000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.833 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.736 | 21.736 | 21.736 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.07 Output | 2.8173e-05 | 2.8173e-05 | 2.8173e-05 | 0.0 | 0.00 Modify | 0.061932 | 0.061932 | 0.061932 | 0.0 | 0.28 Other | | 0.005209 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128186 ave 128186 max 128186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128186 Ave neighs/atom = 64.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358443548463, Press = 0.88149458965048 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8411.6596 -8411.6596 -8493.7271 -8493.7271 317.60971 317.60971 23374.731 23374.731 1811.2996 1811.2996 103000 -8414.8078 -8414.8078 -8494.149 -8494.149 307.05889 307.05889 23361.82 23361.82 2531.6943 2531.6943 Loop time of 21.6943 on 1 procs for 1000 steps with 2000 atoms Performance: 3.983 ns/day, 6.026 hours/ns, 46.095 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.612 | 21.612 | 21.612 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 0.07 Output | 2.7983e-05 | 2.7983e-05 | 2.7983e-05 | 0.0 | 0.00 Modify | 0.061862 | 0.061862 | 0.061862 | 0.0 | 0.29 Other | | 0.005176 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383386076847, Press = 0.245722897978625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8414.8078 -8414.8078 -8494.149 -8494.149 307.05889 307.05889 23361.82 23361.82 2531.6943 2531.6943 104000 -8415.8368 -8415.8368 -8495.7287 -8495.7287 309.19011 309.19011 23393.188 23393.188 63.900449 63.900449 Loop time of 21.7261 on 1 procs for 1000 steps with 2000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.028 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.644 | 21.644 | 21.644 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015013 | 0.015013 | 0.015013 | 0.0 | 0.07 Output | 3.8202e-05 | 3.8202e-05 | 3.8202e-05 | 0.0 | 0.00 Modify | 0.061805 | 0.061805 | 0.061805 | 0.0 | 0.28 Other | | 0.005196 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403397587705, Press = -0.147101389683331 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8415.8368 -8415.8368 -8495.7287 -8495.7287 309.19011 309.19011 23393.188 23393.188 63.900449 63.900449 105000 -8415.9929 -8415.9929 -8495.1911 -8495.1911 306.50542 306.50542 23407.426 23407.426 -856.50571 -856.50571 Loop time of 21.6835 on 1 procs for 1000 steps with 2000 atoms Performance: 3.985 ns/day, 6.023 hours/ns, 46.118 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.602 | 21.602 | 21.602 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 0.07 Output | 2.8253e-05 | 2.8253e-05 | 2.8253e-05 | 0.0 | 0.00 Modify | 0.061713 | 0.061713 | 0.061713 | 0.0 | 0.28 Other | | 0.005187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412594181988, Press = 0.671790354560842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8415.9929 -8415.9929 -8495.1911 -8495.1911 306.50542 306.50542 23407.426 23407.426 -856.50571 -856.50571 106000 -8417.7321 -8417.7321 -8497.8849 -8497.8849 310.19975 310.19975 23408.772 23408.772 -1317.6212 -1317.6212 Loop time of 21.68 on 1 procs for 1000 steps with 2000 atoms Performance: 3.985 ns/day, 6.022 hours/ns, 46.125 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.598 | 21.598 | 21.598 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.07 Output | 3.3463e-05 | 3.3463e-05 | 3.3463e-05 | 0.0 | 0.00 Modify | 0.061722 | 0.061722 | 0.061722 | 0.0 | 0.28 Other | | 0.005178 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395483801189, Press = 0.986872516630223 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8417.7321 -8417.7321 -8497.8849 -8497.8849 310.19975 310.19975 23408.772 23408.772 -1317.6212 -1317.6212 107000 -8414.0703 -8414.0703 -8494.2903 -8494.2903 310.4599 310.4599 23391.776 23391.776 444.90836 444.90836 Loop time of 21.7792 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.915 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.697 | 21.697 | 21.697 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 0.07 Output | 2.8814e-05 | 2.8814e-05 | 2.8814e-05 | 0.0 | 0.00 Modify | 0.061843 | 0.061843 | 0.061843 | 0.0 | 0.28 Other | | 0.005213 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128226 ave 128226 max 128226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128226 Ave neighs/atom = 64.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379511366588, Press = 1.32787810208577 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8414.0703 -8414.0703 -8494.2903 -8494.2903 310.4599 310.4599 23391.776 23391.776 444.90836 444.90836 108000 -8411.3168 -8411.3168 -8493.4095 -8493.4095 317.70744 317.70744 23356.702 23356.702 3185.7593 3185.7593 Loop time of 21.7733 on 1 procs for 1000 steps with 2000 atoms Performance: 3.968 ns/day, 6.048 hours/ns, 45.928 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.692 | 21.692 | 21.692 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.07 Output | 2.9555e-05 | 2.9555e-05 | 2.9555e-05 | 0.0 | 0.00 Modify | 0.061708 | 0.061708 | 0.061708 | 0.0 | 0.28 Other | | 0.005182 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128210 ave 128210 max 128210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128210 Ave neighs/atom = 64.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366451264255, Press = 1.35523017099626 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8411.3168 -8411.3168 -8493.4095 -8493.4095 317.70744 317.70744 23356.702 23356.702 3185.7593 3185.7593 109000 -8414.3 -8414.3 -8494.1049 -8494.1049 308.8532 308.8532 23329.242 23329.242 4921.3284 4921.3284 Loop time of 21.8476 on 1 procs for 1000 steps with 2000 atoms Performance: 3.955 ns/day, 6.069 hours/ns, 45.772 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.766 | 21.766 | 21.766 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.07 Output | 3.6498e-05 | 3.6498e-05 | 3.6498e-05 | 0.0 | 0.00 Modify | 0.061786 | 0.061786 | 0.061786 | 0.0 | 0.28 Other | | 0.005192 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128304 ave 128304 max 128304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128304 Ave neighs/atom = 64.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37071620222, Press = 0.662857461679875 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8414.3 -8414.3 -8494.1049 -8494.1049 308.8532 308.8532 23329.242 23329.242 4921.3284 4921.3284 110000 -8410.7122 -8410.7122 -8493.3185 -8493.3185 319.69484 319.69484 23384.344 23384.344 1223.917 1223.917 Loop time of 21.7244 on 1 procs for 1000 steps with 2000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.031 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.643 | 21.643 | 21.643 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 0.07 Output | 3.2361e-05 | 3.2361e-05 | 3.2361e-05 | 0.0 | 0.00 Modify | 0.061703 | 0.061703 | 0.061703 | 0.0 | 0.28 Other | | 0.005183 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128330 ave 128330 max 128330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128330 Ave neighs/atom = 64.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392660530691, Press = 0.534494192162691 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8410.7122 -8410.7122 -8493.3185 -8493.3185 319.69484 319.69484 23384.344 23384.344 1223.917 1223.917 111000 -8414.6858 -8414.6858 -8495.0507 -8495.0507 311.0203 311.0203 23402.541 23402.541 -565.17891 -565.17891 Loop time of 21.7097 on 1 procs for 1000 steps with 2000 atoms Performance: 3.980 ns/day, 6.030 hours/ns, 46.062 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.628 | 21.628 | 21.628 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 0.07 Output | 3.0086e-05 | 3.0086e-05 | 3.0086e-05 | 0.0 | 0.00 Modify | 0.061655 | 0.061655 | 0.061655 | 0.0 | 0.28 Other | | 0.00518 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128284 ave 128284 max 128284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128284 Ave neighs/atom = 64.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411540770871, Press = 0.524280383105814 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8414.6858 -8414.6858 -8495.0507 -8495.0507 311.0203 311.0203 23402.541 23402.541 -565.17891 -565.17891 112000 -8411.0982 -8411.0982 -8493.9038 -8493.9038 320.46638 320.46638 23420.806 23420.806 -1451.1538 -1451.1538 Loop time of 21.7046 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.029 hours/ns, 46.073 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.623 | 21.623 | 21.623 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 0.07 Output | 3.6769e-05 | 3.6769e-05 | 3.6769e-05 | 0.0 | 0.00 Modify | 0.061784 | 0.061784 | 0.061784 | 0.0 | 0.28 Other | | 0.00519 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415407563861, Press = 0.834315282819364 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8411.0982 -8411.0982 -8493.9038 -8493.9038 320.46638 320.46638 23420.806 23420.806 -1451.1538 -1451.1538 113000 -8414.4089 -8414.4089 -8495.3164 -8495.3164 313.12012 313.12012 23415.99 23415.99 -1465.4055 -1465.4055 Loop time of 21.7218 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.034 hours/ns, 46.037 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.64 | 21.64 | 21.64 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 0.07 Output | 2.2091e-05 | 2.2091e-05 | 2.2091e-05 | 0.0 | 0.00 Modify | 0.061658 | 0.061658 | 0.061658 | 0.0 | 0.28 Other | | 0.005166 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128274 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40515137651, Press = 1.38975144427382 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8414.4089 -8414.4089 -8495.3164 -8495.3164 313.12012 313.12012 23415.99 23415.99 -1465.4055 -1465.4055 114000 -8416.4719 -8416.4719 -8495.2183 -8495.2183 304.75677 304.75677 23375.159 23375.159 1421.543 1421.543 Loop time of 21.6984 on 1 procs for 1000 steps with 2000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.086 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.617 | 21.617 | 21.617 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 0.07 Output | 2.1771e-05 | 2.1771e-05 | 2.1771e-05 | 0.0 | 0.00 Modify | 0.061546 | 0.061546 | 0.061546 | 0.0 | 0.28 Other | | 0.005183 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128270 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392619121231, Press = 1.93357348570799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8416.4719 -8416.4719 -8495.2183 -8495.2183 304.75677 304.75677 23375.159 23375.159 1421.543 1421.543 115000 -8415.0635 -8415.0635 -8494.4842 -8494.4842 307.36602 307.36602 23353.197 23353.197 3185.8517 3185.8517 Loop time of 21.7902 on 1 procs for 1000 steps with 2000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.892 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.708 | 21.708 | 21.708 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.07 Output | 3.0367e-05 | 3.0367e-05 | 3.0367e-05 | 0.0 | 0.00 Modify | 0.061733 | 0.061733 | 0.061733 | 0.0 | 0.28 Other | | 0.005178 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128270 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359652516133, Press = 1.46913923731953 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8415.0635 -8415.0635 -8494.4842 -8494.4842 307.36602 307.36602 23353.197 23353.197 3185.8517 3185.8517 116000 -8414.1255 -8414.1255 -8495.8539 -8495.8539 316.29739 316.29739 23365.79 23365.79 2156.3499 2156.3499 Loop time of 21.7902 on 1 procs for 1000 steps with 2000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.892 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.708 | 21.708 | 21.708 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.07 Output | 2.4927e-05 | 2.4927e-05 | 2.4927e-05 | 0.0 | 0.00 Modify | 0.061849 | 0.061849 | 0.061849 | 0.0 | 0.28 Other | | 0.005189 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128306 ave 128306 max 128306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128306 Ave neighs/atom = 64.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361427607717, Press = 0.764887302722453 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8414.1255 -8414.1255 -8495.8539 -8495.8539 316.29739 316.29739 23365.79 23365.79 2156.3499 2156.3499 117000 -8417.3879 -8417.3879 -8495.2992 -8495.2992 301.52496 301.52496 23383.661 23383.661 792.12916 792.12916 Loop time of 21.7235 on 1 procs for 1000 steps with 2000 atoms Performance: 3.977 ns/day, 6.034 hours/ns, 46.033 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.642 | 21.642 | 21.642 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 0.07 Output | 2.7482e-05 | 2.7482e-05 | 2.7482e-05 | 0.0 | 0.00 Modify | 0.061711 | 0.061711 | 0.061711 | 0.0 | 0.28 Other | | 0.005204 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128242 ave 128242 max 128242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128242 Ave neighs/atom = 64.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.330803956497, Press = 0.554078821902607 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8417.3879 -8417.3879 -8495.2992 -8495.2992 301.52496 301.52496 23383.661 23383.661 792.12916 792.12916 118000 -8412.5143 -8412.5143 -8495.8498 -8495.8498 322.51724 322.51724 23408.79 23408.79 -836.90823 -836.90823 Loop time of 21.78 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.914 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.698 | 21.698 | 21.698 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014906 | 0.014906 | 0.014906 | 0.0 | 0.07 Output | 2.141e-05 | 2.141e-05 | 2.141e-05 | 0.0 | 0.00 Modify | 0.06173 | 0.06173 | 0.06173 | 0.0 | 0.28 Other | | 0.005187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128202 ave 128202 max 128202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128202 Ave neighs/atom = 64.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.329247521234, Press = 0.558142077000195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8412.5143 -8412.5143 -8495.8498 -8495.8498 322.51724 322.51724 23408.79 23408.79 -836.90823 -836.90823 119000 -8413.9967 -8413.9967 -8496.1368 -8496.1368 317.89083 317.89083 23455.834 23455.834 -4432.8292 -4432.8292 Loop time of 21.7304 on 1 procs for 1000 steps with 2000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.019 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.648 | 21.648 | 21.648 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 0.07 Output | 2.1681e-05 | 2.1681e-05 | 2.1681e-05 | 0.0 | 0.00 Modify | 0.061801 | 0.061801 | 0.061801 | 0.0 | 0.28 Other | | 0.005176 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128196 ave 128196 max 128196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128196 Ave neighs/atom = 64.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.333133451058, Press = 0.453633188728528 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8413.9967 -8413.9967 -8496.1368 -8496.1368 317.89083 317.89083 23455.834 23455.834 -4432.8292 -4432.8292 120000 -8412.5429 -8412.5429 -8493.1025 -8493.1025 311.77407 311.77407 23448.278 23448.278 -3475.3151 -3475.3151 Loop time of 21.7293 on 1 procs for 1000 steps with 2000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.021 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.648 | 21.648 | 21.648 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 0.07 Output | 3.0016e-05 | 3.0016e-05 | 3.0016e-05 | 0.0 | 0.00 Modify | 0.06173 | 0.06173 | 0.06173 | 0.0 | 0.28 Other | | 0.005195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128180 ave 128180 max 128180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128180 Ave neighs/atom = 64.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.329654889579, Press = 1.24222834260241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8412.5429 -8412.5429 -8493.1025 -8493.1025 311.77407 311.77407 23448.278 23448.278 -3475.3151 -3475.3151 121000 -8412.6554 -8412.6554 -8493.8117 -8493.8117 314.08314 314.08314 23408.857 23408.857 -745.16392 -745.16392 Loop time of 21.7456 on 1 procs for 1000 steps with 2000 atoms Performance: 3.973 ns/day, 6.040 hours/ns, 45.986 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.664 | 21.664 | 21.664 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 0.07 Output | 2.16e-05 | 2.16e-05 | 2.16e-05 | 0.0 | 0.00 Modify | 0.061769 | 0.061769 | 0.061769 | 0.0 | 0.28 Other | | 0.0052 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128236 ave 128236 max 128236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128236 Ave neighs/atom = 64.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.331623543245, Press = 1.4151111055196 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8412.6554 -8412.6554 -8493.8117 -8493.8117 314.08314 314.08314 23408.857 23408.857 -745.16392 -745.16392 122000 -8411.1278 -8411.1278 -8493.4657 -8493.4657 318.65598 318.65598 23386.98 23386.98 1000.3338 1000.3338 Loop time of 21.7362 on 1 procs for 1000 steps with 2000 atoms Performance: 3.975 ns/day, 6.038 hours/ns, 46.006 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.654 | 21.654 | 21.654 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.07 Output | 2.2251e-05 | 2.2251e-05 | 2.2251e-05 | 0.0 | 0.00 Modify | 0.061814 | 0.061814 | 0.061814 | 0.0 | 0.28 Other | | 0.005185 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128258 ave 128258 max 128258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128258 Ave neighs/atom = 64.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.338628420858, Press = 1.22979012318138 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8411.1278 -8411.1278 -8493.4657 -8493.4657 318.65598 318.65598 23386.98 23386.98 1000.3338 1000.3338 123000 -8416.2823 -8416.2823 -8496.9233 -8496.9233 312.08906 312.08906 23373.199 23373.199 1452.9942 1452.9942 Loop time of 21.7932 on 1 procs for 1000 steps with 2000 atoms Performance: 3.965 ns/day, 6.054 hours/ns, 45.886 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.711 | 21.711 | 21.711 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.07 Output | 2.9736e-05 | 2.9736e-05 | 2.9736e-05 | 0.0 | 0.00 Modify | 0.061733 | 0.061733 | 0.061733 | 0.0 | 0.28 Other | | 0.005201 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128274 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.320238204927, Press = 0.852051559036466 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8416.2823 -8416.2823 -8496.9233 -8496.9233 312.08906 312.08906 23373.199 23373.199 1452.9942 1452.9942 124000 -8415.0214 -8415.0214 -8496.0793 -8496.0793 313.7025 313.7025 23371.602 23371.602 1618.7098 1618.7098 Loop time of 21.8548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.756 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.773 | 21.773 | 21.773 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 0.07 Output | 2.2302e-05 | 2.2302e-05 | 2.2302e-05 | 0.0 | 0.00 Modify | 0.061865 | 0.061865 | 0.061865 | 0.0 | 0.28 Other | | 0.005201 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 64.12 Neighbor list builds = 0 Dangerous builds = 0 23397.0514216253 LAMMPS calculation completed