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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0 0 0) to (28.509979 28.509979 28.509979) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.509979 28.509979 28.509979) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23173.4489947895 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_075279800195_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8473.9162 -8473.9162 -8559.9991 -8559.9991 333.15 333.15 23173.449 23173.449 3967.7707 3967.7707 1000 -8395.2718 -8395.2718 -8482.7471 -8482.7471 338.53852 338.53852 23511.046 23511.046 -424.78763 -424.78763 Loop time of 22.4949 on 1 procs for 1000 steps with 2000 atoms Performance: 3.841 ns/day, 6.249 hours/ns, 44.455 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.413 | 22.413 | 22.413 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 0.07 Output | 0.00014871 | 0.00014871 | 0.00014871 | 0.0 | 0.00 Modify | 0.060847 | 0.060847 | 0.060847 | 0.0 | 0.27 Other | | 0.005576 | | | 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8395.2718 -8395.2718 -8482.7471 -8482.7471 338.53852 338.53852 23511.046 23511.046 -424.78763 -424.78763 2000 -8388.915 -8388.915 -8477.212 -8477.212 341.71825 341.71825 23542.111 23542.111 -1179.6447 -1179.6447 Loop time of 23.4198 on 1 procs for 1000 steps with 2000 atoms Performance: 3.689 ns/day, 6.505 hours/ns, 42.699 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 | 23.34 | 23.34 | 23.34 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 0.06 Output | 3.6137e-05 | 3.6137e-05 | 3.6137e-05 | 0.0 | 0.00 Modify | 0.05955 | 0.05955 | 0.05955 | 0.0 | 0.25 Other | | 0.005341 | | | 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: 214828 ave 214828 max 214828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214828 Ave neighs/atom = 107.414 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8388.915 -8388.915 -8477.212 -8477.212 341.71825 341.71825 23542.111 23542.111 -1179.6447 -1179.6447 3000 -8395.9748 -8395.9748 -8478.4693 -8478.4693 319.26203 319.26203 23521.585 23521.585 -274.47527 -274.47527 Loop time of 23.3486 on 1 procs for 1000 steps with 2000 atoms Performance: 3.700 ns/day, 6.486 hours/ns, 42.829 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 | 23.269 | 23.269 | 23.269 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.06 Output | 3.3603e-05 | 3.3603e-05 | 3.3603e-05 | 0.0 | 0.00 Modify | 0.059453 | 0.059453 | 0.059453 | 0.0 | 0.25 Other | | 0.005311 | | | 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: 214004 ave 214004 max 214004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214004 Ave neighs/atom = 107.002 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8395.9748 -8395.9748 -8478.4693 -8478.4693 319.26203 319.26203 23521.585 23521.585 -274.47527 -274.47527 4000 -8390.427 -8390.427 -8476.0716 -8476.0716 331.45324 331.45324 23530.265 23530.265 39.653182 39.653182 Loop time of 23.3913 on 1 procs for 1000 steps with 2000 atoms Performance: 3.694 ns/day, 6.498 hours/ns, 42.751 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 | 23.312 | 23.312 | 23.312 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 0.06 Output | 3.8763e-05 | 3.8763e-05 | 3.8763e-05 | 0.0 | 0.00 Modify | 0.059527 | 0.059527 | 0.059527 | 0.0 | 0.25 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: 214352 ave 214352 max 214352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214352 Ave neighs/atom = 107.176 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8390.427 -8390.427 -8476.0716 -8476.0716 331.45324 331.45324 23530.265 23530.265 39.653182 39.653182 5000 -8392.2557 -8392.2557 -8479.8489 -8479.8489 338.99441 338.99441 23520.532 23520.532 -86.972937 -86.972937 Loop time of 23.4129 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.711 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 | 23.333 | 23.333 | 23.333 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 0.06 Output | 2.7632e-05 | 2.7632e-05 | 2.7632e-05 | 0.0 | 0.00 Modify | 0.059773 | 0.059773 | 0.059773 | 0.0 | 0.26 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: 214102 ave 214102 max 214102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214102 Ave neighs/atom = 107.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 328.701611690111, Press = 581.834902560082 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8392.2557 -8392.2557 -8479.8489 -8479.8489 338.99441 338.99441 23520.532 23520.532 -86.972937 -86.972937 6000 -8394.1093 -8394.1093 -8477.7545 -8477.7545 323.7154 323.7154 23493.331 23493.331 2266.2134 2266.2134 Loop time of 23.4798 on 1 procs for 1000 steps with 2000 atoms Performance: 3.680 ns/day, 6.522 hours/ns, 42.590 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 | 23.398 | 23.398 | 23.398 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 0.06 Output | 2.1651e-05 | 2.1651e-05 | 2.1651e-05 | 0.0 | 0.00 Modify | 0.061972 | 0.061972 | 0.061972 | 0.0 | 0.26 Other | | 0.005234 | | | 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: 214836 ave 214836 max 214836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214836 Ave neighs/atom = 107.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.513653326567, Press = 52.3726565004637 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8394.1093 -8394.1093 -8477.7545 -8477.7545 323.7154 323.7154 23493.331 23493.331 2266.2134 2266.2134 7000 -8391.976 -8391.976 -8479.2955 -8479.2955 337.93514 337.93514 23476.198 23476.198 3590.6526 3590.6526 Loop time of 23.4306 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.508 hours/ns, 42.679 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 | 23.348 | 23.348 | 23.348 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 0.06 Output | 2.8734e-05 | 2.8734e-05 | 2.8734e-05 | 0.0 | 0.00 Modify | 0.061951 | 0.061951 | 0.061951 | 0.0 | 0.26 Other | | 0.005242 | | | 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: 214960 ave 214960 max 214960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214960 Ave neighs/atom = 107.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.405910643343, Press = -11.0811270930098 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8391.976 -8391.976 -8479.2955 -8479.2955 337.93514 337.93514 23476.198 23476.198 3590.6526 3590.6526 8000 -8396.761 -8396.761 -8481.1355 -8481.1355 326.53799 326.53799 23523.493 23523.493 -738.95358 -738.95358 Loop time of 23.5198 on 1 procs for 1000 steps with 2000 atoms Performance: 3.674 ns/day, 6.533 hours/ns, 42.517 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 | 23.438 | 23.438 | 23.438 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015024 | 0.015024 | 0.015024 | 0.0 | 0.06 Output | 2.8613e-05 | 2.8613e-05 | 2.8613e-05 | 0.0 | 0.00 Modify | 0.061943 | 0.061943 | 0.061943 | 0.0 | 0.26 Other | | 0.005241 | | | 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: 215304 ave 215304 max 215304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215304 Ave neighs/atom = 107.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.629079184916, Press = -21.2402750783383 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8396.761 -8396.761 -8481.1355 -8481.1355 326.53799 326.53799 23523.493 23523.493 -738.95358 -738.95358 9000 -8391.7021 -8391.7021 -8475.8691 -8475.8691 325.73488 325.73488 23548.603 23548.603 -1291.7042 -1291.7042 Loop time of 23.4752 on 1 procs for 1000 steps with 2000 atoms Performance: 3.680 ns/day, 6.521 hours/ns, 42.598 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 | 23.393 | 23.393 | 23.393 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 0.06 Output | 2.1851e-05 | 2.1851e-05 | 2.1851e-05 | 0.0 | 0.00 Modify | 0.061943 | 0.061943 | 0.061943 | 0.0 | 0.26 Other | | 0.005226 | | | 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: 214818 ave 214818 max 214818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214818 Ave neighs/atom = 107.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.322687906678, Press = 2.28621068816158 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8391.7021 -8391.7021 -8475.8691 -8475.8691 325.73488 325.73488 23548.603 23548.603 -1291.7042 -1291.7042 10000 -8392.9902 -8392.9902 -8477.9618 -8477.9618 328.84872 328.84872 23524.535 23524.535 239.04663 239.04663 Loop time of 23.4565 on 1 procs for 1000 steps with 2000 atoms Performance: 3.683 ns/day, 6.516 hours/ns, 42.632 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 | 23.374 | 23.374 | 23.374 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 0.06 Output | 2.7401e-05 | 2.7401e-05 | 2.7401e-05 | 0.0 | 0.00 Modify | 0.061911 | 0.061911 | 0.061911 | 0.0 | 0.26 Other | | 0.005234 | | | 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: 214192 ave 214192 max 214192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214192 Ave neighs/atom = 107.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.597366825368, Press = 12.9666315967101 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8392.9902 -8392.9902 -8477.9618 -8477.9618 328.84872 328.84872 23524.535 23524.535 239.04663 239.04663 11000 -8388.6387 -8388.6387 -8478.3243 -8478.3243 347.09243 347.09243 23533.401 23533.401 -410.44093 -410.44093 Loop time of 23.4463 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.651 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 | 23.364 | 23.364 | 23.364 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 0.06 Output | 2.143e-05 | 2.143e-05 | 2.143e-05 | 0.0 | 0.00 Modify | 0.061869 | 0.061869 | 0.061869 | 0.0 | 0.26 Other | | 0.005212 | | | 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: 214728 ave 214728 max 214728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214728 Ave neighs/atom = 107.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.966177617284, Press = 7.40663860318303 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8388.6387 -8388.6387 -8478.3243 -8478.3243 347.09243 347.09243 23533.401 23533.401 -410.44093 -410.44093 12000 -8392.3099 -8392.3099 -8478.2605 -8478.2605 332.63739 332.63739 23490.68 23490.68 2451.4055 2451.4055 Loop time of 23.4321 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.676 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 | 23.35 | 23.35 | 23.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 0.06 Output | 2.1841e-05 | 2.1841e-05 | 2.1841e-05 | 0.0 | 0.00 Modify | 0.061827 | 0.061827 | 0.061827 | 0.0 | 0.26 Other | | 0.005251 | | | 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: 214572 ave 214572 max 214572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214572 Ave neighs/atom = 107.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.335908045399, Press = 15.4709852860235 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8392.3099 -8392.3099 -8478.2605 -8478.2605 332.63739 332.63739 23490.68 23490.68 2451.4055 2451.4055 13000 -8391.5775 -8391.5775 -8478.6912 -8478.6912 337.13917 337.13917 23474.995 23474.995 3614.7224 3614.7224 Loop time of 23.4146 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.708 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 | 23.333 | 23.333 | 23.333 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.06 Output | 2.7401e-05 | 2.7401e-05 | 2.7401e-05 | 0.0 | 0.00 Modify | 0.06176 | 0.06176 | 0.06176 | 0.0 | 0.26 Other | | 0.005255 | | | 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: 214994 ave 214994 max 214994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214994 Ave neighs/atom = 107.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788669094355, Press = -2.22844252243287 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8391.5775 -8391.5775 -8478.6912 -8478.6912 337.13917 337.13917 23474.995 23474.995 3614.7224 3614.7224 14000 -8392.319 -8392.319 -8478.2587 -8478.2587 332.5957 332.5957 23529.141 23529.141 -383.78442 -383.78442 Loop time of 23.4319 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.677 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 | 23.35 | 23.35 | 23.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 0.06 Output | 2.1831e-05 | 2.1831e-05 | 2.1831e-05 | 0.0 | 0.00 Modify | 0.061794 | 0.061794 | 0.061794 | 0.0 | 0.26 Other | | 0.005229 | | | 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: 214994 ave 214994 max 214994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214994 Ave neighs/atom = 107.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.511681447864, Press = -4.38705651063401 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8392.319 -8392.319 -8478.2587 -8478.2587 332.5957 332.5957 23529.141 23529.141 -383.78442 -383.78442 15000 -8394.1166 -8394.1166 -8479.3335 -8479.3335 329.79815 329.79815 23543.888 23543.888 -1772.3483 -1772.3483 Loop time of 23.4175 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.505 hours/ns, 42.703 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 | 23.335 | 23.335 | 23.335 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 0.06 Output | 2.133e-05 | 2.133e-05 | 2.133e-05 | 0.0 | 0.00 Modify | 0.061804 | 0.061804 | 0.061804 | 0.0 | 0.26 Other | | 0.005223 | | | 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: 214394 ave 214394 max 214394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214394 Ave neighs/atom = 107.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.412225547971, Press = 1.47024311084079 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8394.1166 -8394.1166 -8479.3335 -8479.3335 329.79815 329.79815 23543.888 23543.888 -1772.3483 -1772.3483 16000 -8390.1928 -8390.1928 -8479.0109 -8479.0109 343.73552 343.73552 23543.032 23543.032 -1340.7328 -1340.7328 Loop time of 23.4073 on 1 procs for 1000 steps with 2000 atoms Performance: 3.691 ns/day, 6.502 hours/ns, 42.722 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.325 | 23.325 | 23.325 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 0.06 Output | 2.8884e-05 | 2.8884e-05 | 2.8884e-05 | 0.0 | 0.00 Modify | 0.061871 | 0.061871 | 0.061871 | 0.0 | 0.26 Other | | 0.005281 | | | 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: 214366 ave 214366 max 214366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214366 Ave neighs/atom = 107.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.372200883244, Press = 6.04423851401481 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8390.1928 -8390.1928 -8479.0109 -8479.0109 343.73552 343.73552 23543.032 23543.032 -1340.7328 -1340.7328 17000 -8394.5613 -8394.5613 -8478.8261 -8478.8261 326.11327 326.11327 23490.852 23490.852 2369.2879 2369.2879 Loop time of 23.4492 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.514 hours/ns, 42.645 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.367 | 23.367 | 23.367 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.06 Output | 2.1801e-05 | 2.1801e-05 | 2.1801e-05 | 0.0 | 0.00 Modify | 0.061845 | 0.061845 | 0.061845 | 0.0 | 0.26 Other | | 0.005238 | | | 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: 214678 ave 214678 max 214678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214678 Ave neighs/atom = 107.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.671659093166, Press = 5.56056168704078 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8394.5613 -8394.5613 -8478.8261 -8478.8261 326.11327 326.11327 23490.852 23490.852 2369.2879 2369.2879 18000 -8392.5043 -8392.5043 -8479.3089 -8479.3089 335.9427 335.9427 23457.676 23457.676 4835.872 4835.872 Loop time of 23.4543 on 1 procs for 1000 steps with 2000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.636 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.372 | 23.372 | 23.372 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.06 Output | 2.8844e-05 | 2.8844e-05 | 2.8844e-05 | 0.0 | 0.00 Modify | 0.061816 | 0.061816 | 0.061816 | 0.0 | 0.26 Other | | 0.005254 | | | 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: 215042 ave 215042 max 215042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215042 Ave neighs/atom = 107.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.662328237168, Press = -1.92669678306904 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8392.5043 -8392.5043 -8479.3089 -8479.3089 335.9427 335.9427 23457.676 23457.676 4835.872 4835.872 19000 -8397.0094 -8397.0094 -8481.4821 -8481.4821 326.91778 326.91778 23514.477 23514.477 -176.07183 -176.07183 Loop time of 23.4477 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.648 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 | 23.366 | 23.366 | 23.366 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 0.06 Output | 2.1831e-05 | 2.1831e-05 | 2.1831e-05 | 0.0 | 0.00 Modify | 0.061811 | 0.061811 | 0.061811 | 0.0 | 0.26 Other | | 0.005237 | | | 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: 215416 ave 215416 max 215416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215416 Ave neighs/atom = 107.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.623012200901, Press = -3.0855847433692 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8397.0094 -8397.0094 -8481.4821 -8481.4821 326.91778 326.91778 23514.477 23514.477 -176.07183 -176.07183 20000 -8391.2818 -8391.2818 -8477.65 -8477.65 334.25382 334.25382 23552.783 23552.783 -1986.6833 -1986.6833 Loop time of 23.4761 on 1 procs for 1000 steps with 2000 atoms Performance: 3.680 ns/day, 6.521 hours/ns, 42.597 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.394 | 23.394 | 23.394 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.06 Output | 2.5758e-05 | 2.5758e-05 | 2.5758e-05 | 0.0 | 0.00 Modify | 0.061813 | 0.061813 | 0.061813 | 0.0 | 0.26 Other | | 0.005231 | | | 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: 214964 ave 214964 max 214964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214964 Ave neighs/atom = 107.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.492087617131, Press = 1.56277442664695 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8391.2818 -8391.2818 -8477.65 -8477.65 334.25382 334.25382 23552.783 23552.783 -1986.6833 -1986.6833 21000 -8393.9807 -8393.9807 -8479.9544 -8479.9544 332.72695 332.72695 23531.916 23531.916 -1096.4047 -1096.4047 Loop time of 23.4334 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.674 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.351 | 23.351 | 23.351 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 0.06 Output | 2.8714e-05 | 2.8714e-05 | 2.8714e-05 | 0.0 | 0.00 Modify | 0.061868 | 0.061868 | 0.061868 | 0.0 | 0.26 Other | | 0.005227 | | | 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: 214224 ave 214224 max 214224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214224 Ave neighs/atom = 107.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.348282899601, Press = 5.3994178149268 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8393.9807 -8393.9807 -8479.9544 -8479.9544 332.72695 332.72695 23531.916 23531.916 -1096.4047 -1096.4047 22000 -8393.6792 -8393.6792 -8478.8133 -8478.8133 329.47787 329.47787 23514.888 23514.888 632.98331 632.98331 Loop time of 23.4416 on 1 procs for 1000 steps with 2000 atoms Performance: 3.686 ns/day, 6.512 hours/ns, 42.659 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.36 | 23.36 | 23.36 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 0.06 Output | 2.1831e-05 | 2.1831e-05 | 2.1831e-05 | 0.0 | 0.00 Modify | 0.061825 | 0.061825 | 0.061825 | 0.0 | 0.26 Other | | 0.00526 | | | 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: 214510 ave 214510 max 214510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214510 Ave neighs/atom = 107.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.437715723122, Press = 4.06655623004495 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8393.6792 -8393.6792 -8478.8133 -8478.8133 329.47787 329.47787 23514.888 23514.888 632.98331 632.98331 23000 -8390.5879 -8390.5879 -8477.8762 -8477.8762 337.81455 337.81455 23494.255 23494.255 2504.8766 2504.8766 Loop time of 23.466 on 1 procs for 1000 steps with 2000 atoms Performance: 3.682 ns/day, 6.518 hours/ns, 42.615 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.384 | 23.384 | 23.384 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01498 | 0.01498 | 0.01498 | 0.0 | 0.06 Output | 2.8453e-05 | 2.8453e-05 | 2.8453e-05 | 0.0 | 0.00 Modify | 0.061901 | 0.061901 | 0.061901 | 0.0 | 0.26 Other | | 0.005248 | | | 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: 214876 ave 214876 max 214876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214876 Ave neighs/atom = 107.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.401545848986, Press = 2.61335524026506 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8390.5879 -8390.5879 -8477.8762 -8477.8762 337.81455 337.81455 23494.255 23494.255 2504.8766 2504.8766 24000 -8395.9659 -8395.9659 -8480.8194 -8480.8194 328.39195 328.39195 23489.541 23489.541 1964.9304 1964.9304 Loop time of 23.4387 on 1 procs for 1000 steps with 2000 atoms Performance: 3.686 ns/day, 6.511 hours/ns, 42.664 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.357 | 23.357 | 23.357 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 0.06 Output | 2.174e-05 | 2.174e-05 | 2.174e-05 | 0.0 | 0.00 Modify | 0.061787 | 0.061787 | 0.061787 | 0.0 | 0.26 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: 214944 ave 214944 max 214944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214944 Ave neighs/atom = 107.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.329891269787, Press = -1.886388864647 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8395.9659 -8395.9659 -8480.8194 -8480.8194 328.39195 328.39195 23489.541 23489.541 1964.9304 1964.9304 25000 -8391.3766 -8391.3766 -8478.3004 -8478.3004 336.40442 336.40442 23551.131 23551.131 -1918.9762 -1918.9762 Loop time of 23.4542 on 1 procs for 1000 steps with 2000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.636 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.372 | 23.372 | 23.372 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.06 Output | 2.1761e-05 | 2.1761e-05 | 2.1761e-05 | 0.0 | 0.00 Modify | 0.061844 | 0.061844 | 0.061844 | 0.0 | 0.26 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: 215164 ave 215164 max 215164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215164 Ave neighs/atom = 107.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.338241357166, Press = -2.80022178064123 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8391.3766 -8391.3766 -8478.3004 -8478.3004 336.40442 336.40442 23551.131 23551.131 -1918.9762 -1918.9762 26000 -8390.1741 -8390.1741 -8475.5462 -8475.5462 330.39897 330.39897 23556.817 23556.817 -1727.1087 -1727.1087 Loop time of 23.4428 on 1 procs for 1000 steps with 2000 atoms Performance: 3.686 ns/day, 6.512 hours/ns, 42.657 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.361 | 23.361 | 23.361 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 0.06 Output | 2.8163e-05 | 2.8163e-05 | 2.8163e-05 | 0.0 | 0.00 Modify | 0.061857 | 0.061857 | 0.061857 | 0.0 | 0.26 Other | | 0.005241 | | | 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: 214522 ave 214522 max 214522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214522 Ave neighs/atom = 107.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.315402847117, Press = 2.42435933063695 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8390.1741 -8390.1741 -8475.5462 -8475.5462 330.39897 330.39897 23556.817 23556.817 -1727.1087 -1727.1087 27000 -8393.7346 -8393.7346 -8478.0944 -8478.0944 326.48103 326.48103 23519.954 23519.954 249.5095 249.5095 Loop time of 23.4101 on 1 procs for 1000 steps with 2000 atoms Performance: 3.691 ns/day, 6.503 hours/ns, 42.717 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.328 | 23.328 | 23.328 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 0.06 Output | 2.1601e-05 | 2.1601e-05 | 2.1601e-05 | 0.0 | 0.00 Modify | 0.061905 | 0.061905 | 0.061905 | 0.0 | 0.26 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: 213916 ave 213916 max 213916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213916 Ave neighs/atom = 106.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.251871870628, Press = 2.4792289747415 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8393.7346 -8393.7346 -8478.0944 -8478.0944 326.48103 326.48103 23519.954 23519.954 249.5095 249.5095 28000 -8389.9954 -8389.9954 -8477.9558 -8477.9558 340.41611 340.41611 23523.74 23523.74 288.73056 288.73056 Loop time of 23.4151 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.707 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.333 | 23.333 | 23.333 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.06 Output | 2.7091e-05 | 2.7091e-05 | 2.7091e-05 | 0.0 | 0.00 Modify | 0.061842 | 0.061842 | 0.061842 | 0.0 | 0.26 Other | | 0.005242 | | | 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: 214670 ave 214670 max 214670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214670 Ave neighs/atom = 107.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.287316674404, Press = 1.78755318827188 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8389.9954 -8389.9954 -8477.9558 -8477.9558 340.41611 340.41611 23523.74 23523.74 288.73056 288.73056 29000 -8393.1794 -8393.1794 -8479.5843 -8479.5843 334.39558 334.39558 23504.777 23504.777 1148.4495 1148.4495 Loop time of 23.4539 on 1 procs for 1000 steps with 2000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.637 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 | 23.372 | 23.372 | 23.372 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 0.06 Output | 2.131e-05 | 2.131e-05 | 2.131e-05 | 0.0 | 0.00 Modify | 0.061859 | 0.061859 | 0.061859 | 0.0 | 0.26 Other | | 0.005232 | | | 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: 214392 ave 214392 max 214392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214392 Ave neighs/atom = 107.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.394867257111, Press = 2.18649137814534 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8393.1794 -8393.1794 -8479.5843 -8479.5843 334.39558 334.39558 23504.777 23504.777 1148.4495 1148.4495 30000 -8389.876 -8389.876 -8475.7626 -8475.7626 332.38991 332.38991 23486.002 23486.002 3626.8366 3626.8366 Loop time of 23.4577 on 1 procs for 1000 steps with 2000 atoms Performance: 3.683 ns/day, 6.516 hours/ns, 42.630 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 | 23.376 | 23.376 | 23.376 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.06 Output | 2.1761e-05 | 2.1761e-05 | 2.1761e-05 | 0.0 | 0.00 Modify | 0.061931 | 0.061931 | 0.061931 | 0.0 | 0.26 Other | | 0.005238 | | | 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: 214810 ave 214810 max 214810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214810 Ave neighs/atom = 107.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.510249850592, Press = -1.89569679389899 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8389.876 -8389.876 -8475.7626 -8475.7626 332.38991 332.38991 23486.002 23486.002 3626.8366 3626.8366 31000 -8392.0829 -8392.0829 -8478.402 -8478.402 334.06359 334.06359 23546.361 23546.361 -1628.5809 -1628.5809 Loop time of 23.4977 on 1 procs for 1000 steps with 2000 atoms Performance: 3.677 ns/day, 6.527 hours/ns, 42.557 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 | 23.416 | 23.416 | 23.416 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 0.06 Output | 2.7892e-05 | 2.7892e-05 | 2.7892e-05 | 0.0 | 0.00 Modify | 0.061942 | 0.061942 | 0.061942 | 0.0 | 0.26 Other | | 0.005265 | | | 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: 215030 ave 215030 max 215030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215030 Ave neighs/atom = 107.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.456360277089, Press = -3.51706317836573 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8392.0829 -8392.0829 -8478.402 -8478.402 334.06359 334.06359 23546.361 23546.361 -1628.5809 -1628.5809 32000 -8393.4568 -8393.4568 -8480.7616 -8480.7616 337.87855 337.87855 23553.877 23553.877 -2798.1685 -2798.1685 Loop time of 23.4572 on 1 procs for 1000 steps with 2000 atoms Performance: 3.683 ns/day, 6.516 hours/ns, 42.631 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 | 23.375 | 23.375 | 23.375 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 0.06 Output | 2.1551e-05 | 2.1551e-05 | 2.1551e-05 | 0.0 | 0.00 Modify | 0.061815 | 0.061815 | 0.061815 | 0.0 | 0.26 Other | | 0.005259 | | | 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: 214498 ave 214498 max 214498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214498 Ave neighs/atom = 107.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.556820077718, Press = 1.06373860475761 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8393.4568 -8393.4568 -8480.7616 -8480.7616 337.87855 337.87855 23553.877 23553.877 -2798.1685 -2798.1685 33000 -8386.7162 -8386.7162 -8475.7056 -8475.7056 344.39797 344.39797 23546.658 23546.658 -953.20453 -953.20453 Loop time of 23.441 on 1 procs for 1000 steps with 2000 atoms Performance: 3.686 ns/day, 6.511 hours/ns, 42.660 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.359 | 23.359 | 23.359 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.06 Output | 2.6921e-05 | 2.6921e-05 | 2.6921e-05 | 0.0 | 0.00 Modify | 0.061838 | 0.061838 | 0.061838 | 0.0 | 0.26 Other | | 0.00525 | | | 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: 214566 ave 214566 max 214566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214566 Ave neighs/atom = 107.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.64623144171, Press = 2.87532883751681 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8386.7162 -8386.7162 -8475.7056 -8475.7056 344.39797 344.39797 23546.658 23546.658 -953.20453 -953.20453 34000 -8393.0601 -8393.0601 -8478.746 -8478.746 331.6133 331.6133 23503.072 23503.072 1406.2891 1406.2891 Loop time of 23.4584 on 1 procs for 1000 steps with 2000 atoms Performance: 3.683 ns/day, 6.516 hours/ns, 42.629 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 | 23.376 | 23.376 | 23.376 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014958 | 0.014958 | 0.014958 | 0.0 | 0.06 Output | 2.1681e-05 | 2.1681e-05 | 2.1681e-05 | 0.0 | 0.00 Modify | 0.061943 | 0.061943 | 0.061943 | 0.0 | 0.26 Other | | 0.005244 | | | 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: 214316 ave 214316 max 214316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214316 Ave neighs/atom = 107.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717061005683, Press = 2.65534196474952 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8393.0601 -8393.0601 -8478.746 -8478.746 331.6133 331.6133 23503.072 23503.072 1406.2891 1406.2891 35000 -8391.9243 -8391.9243 -8478.655 -8478.655 335.65692 335.65692 23491.928 23491.928 2251.4049 2251.4049 Loop time of 23.4576 on 1 procs for 1000 steps with 2000 atoms Performance: 3.683 ns/day, 6.516 hours/ns, 42.630 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 | 23.376 | 23.376 | 23.376 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.06 Output | 2.1801e-05 | 2.1801e-05 | 2.1801e-05 | 0.0 | 0.00 Modify | 0.061809 | 0.061809 | 0.061809 | 0.0 | 0.26 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: 214700 ave 214700 max 214700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214700 Ave neighs/atom = 107.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763170580757, Press = 0.730762053959168 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8391.9243 -8391.9243 -8478.655 -8478.655 335.65692 335.65692 23491.928 23491.928 2251.4049 2251.4049 36000 -8390.4357 -8390.4357 -8477.6308 -8477.6308 337.45413 337.45413 23523.913 23523.913 102.67043 102.67043 Loop time of 23.4425 on 1 procs for 1000 steps with 2000 atoms Performance: 3.686 ns/day, 6.512 hours/ns, 42.658 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.36 | 23.36 | 23.36 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 0.06 Output | 2.8073e-05 | 2.8073e-05 | 2.8073e-05 | 0.0 | 0.00 Modify | 0.061837 | 0.061837 | 0.061837 | 0.0 | 0.26 Other | | 0.005235 | | | 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: 214972 ave 214972 max 214972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214972 Ave neighs/atom = 107.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743405465021, Press = -3.53607634192495 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8390.4357 -8390.4357 -8477.6308 -8477.6308 337.45413 337.45413 23523.913 23523.913 102.67043 102.67043 37000 -8394.6635 -8394.6635 -8478.5837 -8478.5837 324.77968 324.77968 23554.924 23554.924 -2556.7385 -2556.7385 Loop time of 23.4469 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.650 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 | 23.365 | 23.365 | 23.365 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 0.06 Output | 2.675e-05 | 2.675e-05 | 2.675e-05 | 0.0 | 0.00 Modify | 0.061897 | 0.061897 | 0.061897 | 0.0 | 0.26 Other | | 0.005252 | | | 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: 214360 ave 214360 max 214360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214360 Ave neighs/atom = 107.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754087083087, Press = -1.02116857061667 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8394.6635 -8394.6635 -8478.5837 -8478.5837 324.77968 324.77968 23554.924 23554.924 -2556.7385 -2556.7385 38000 -8390.693 -8390.693 -8476.8507 -8476.8507 333.43924 333.43924 23567.157 23567.157 -2893.5608 -2893.5608 Loop time of 23.384 on 1 procs for 1000 steps with 2000 atoms Performance: 3.695 ns/day, 6.496 hours/ns, 42.764 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 | 23.302 | 23.302 | 23.302 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 0.06 Output | 2.1511e-05 | 2.1511e-05 | 2.1511e-05 | 0.0 | 0.00 Modify | 0.061768 | 0.061768 | 0.061768 | 0.0 | 0.26 Other | | 0.005348 | | | 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: 214278 ave 214278 max 214278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214278 Ave neighs/atom = 107.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.737476577244, Press = 1.82021685668747 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8390.693 -8390.693 -8476.8507 -8476.8507 333.43924 333.43924 23567.157 23567.157 -2893.5608 -2893.5608 39000 -8391.9834 -8391.9834 -8476.2327 -8476.2327 326.05338 326.05338 23530.825 23530.825 -252.2963 -252.2963 Loop time of 23.3536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.700 ns/day, 6.487 hours/ns, 42.820 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 | 23.272 | 23.272 | 23.272 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 0.06 Output | 2.7802e-05 | 2.7802e-05 | 2.7802e-05 | 0.0 | 0.00 Modify | 0.061835 | 0.061835 | 0.061835 | 0.0 | 0.26 Other | | 0.005369 | | | 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: 213878 ave 213878 max 213878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213878 Ave neighs/atom = 106.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.664337030886, Press = 3.41460660501426 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8391.9834 -8391.9834 -8476.2327 -8476.2327 326.05338 326.05338 23530.825 23530.825 -252.2963 -252.2963 40000 -8395.7228 -8395.7228 -8480.5831 -8480.5831 328.41811 328.41811 23489.187 23489.187 2008.3713 2008.3713 Loop time of 23.4417 on 1 procs for 1000 steps with 2000 atoms Performance: 3.686 ns/day, 6.512 hours/ns, 42.659 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 | 23.36 | 23.36 | 23.36 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 0.06 Output | 2.1841e-05 | 2.1841e-05 | 2.1841e-05 | 0.0 | 0.00 Modify | 0.0618 | 0.0618 | 0.0618 | 0.0 | 0.26 Other | | 0.005262 | | | 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: 214278 ave 214278 max 214278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214278 Ave neighs/atom = 107.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.657202022743, Press = 2.34890692189805 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8395.7228 -8395.7228 -8480.5831 -8480.5831 328.41811 328.41811 23489.187 23489.187 2008.3713 2008.3713 41000 -8391.5068 -8391.5068 -8477.8277 -8477.8277 334.07096 334.07096 23507.811 23507.811 1382.8714 1382.8714 Loop time of 23.487 on 1 procs for 1000 steps with 2000 atoms Performance: 3.679 ns/day, 6.524 hours/ns, 42.577 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 | 23.405 | 23.405 | 23.405 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 0.06 Output | 2.8113e-05 | 2.8113e-05 | 2.8113e-05 | 0.0 | 0.00 Modify | 0.061893 | 0.061893 | 0.061893 | 0.0 | 0.26 Other | | 0.005228 | | | 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: 215056 ave 215056 max 215056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215056 Ave neighs/atom = 107.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.621943542137, Press = 0.960561663758862 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8391.5068 -8391.5068 -8477.8277 -8477.8277 334.07096 334.07096 23507.811 23507.811 1382.8714 1382.8714 42000 -8397.9151 -8397.9151 -8479.3491 -8479.3491 315.15793 315.15793 23509.026 23509.026 583.4928 583.4928 Loop time of 23.4055 on 1 procs for 1000 steps with 2000 atoms Performance: 3.691 ns/day, 6.502 hours/ns, 42.725 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 | 23.323 | 23.323 | 23.323 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01498 | 0.01498 | 0.01498 | 0.0 | 0.06 Output | 2.1781e-05 | 2.1781e-05 | 2.1781e-05 | 0.0 | 0.00 Modify | 0.061833 | 0.061833 | 0.061833 | 0.0 | 0.26 Other | | 0.005207 | | | 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: 214678 ave 214678 max 214678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214678 Ave neighs/atom = 107.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.583574880289, Press = 0.809088478995673 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8397.9151 -8397.9151 -8479.3491 -8479.3491 315.15793 315.15793 23509.026 23509.026 583.4928 583.4928 43000 -8388.6465 -8388.6465 -8476.2589 -8476.2589 339.0689 339.0689 23528.062 23528.062 318.33375 318.33375 Loop time of 23.4716 on 1 procs for 1000 steps with 2000 atoms Performance: 3.681 ns/day, 6.520 hours/ns, 42.605 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 | 23.39 | 23.39 | 23.39 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 0.06 Output | 2.1581e-05 | 2.1581e-05 | 2.1581e-05 | 0.0 | 0.00 Modify | 0.061809 | 0.061809 | 0.061809 | 0.0 | 0.26 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: 215026 ave 215026 max 215026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215026 Ave neighs/atom = 107.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.569314336798, Press = 0.921235542984256 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8388.6465 -8388.6465 -8476.2589 -8476.2589 339.0689 339.0689 23528.062 23528.062 318.33375 318.33375 44000 -8392.3633 -8392.3633 -8477.2086 -8477.2086 328.36019 328.36019 23521.418 23521.418 543.03409 543.03409 Loop time of 23.4476 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.648 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 | 23.366 | 23.366 | 23.366 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 0.06 Output | 2.8995e-05 | 2.8995e-05 | 2.8995e-05 | 0.0 | 0.00 Modify | 0.061802 | 0.061802 | 0.061802 | 0.0 | 0.26 Other | | 0.00524 | | | 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: 214414 ave 214414 max 214414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214414 Ave neighs/atom = 107.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.622246556772, Press = 1.01282513118803 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8392.3633 -8392.3633 -8477.2086 -8477.2086 328.36019 328.36019 23521.418 23521.418 543.03409 543.03409 45000 -8389.4839 -8389.4839 -8477.5328 -8477.5328 340.75835 340.75835 23524.055 23524.055 144.42251 144.42251 Loop time of 23.4306 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.508 hours/ns, 42.679 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 | 23.349 | 23.349 | 23.349 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 0.06 Output | 4.1919e-05 | 4.1919e-05 | 4.1919e-05 | 0.0 | 0.00 Modify | 0.061843 | 0.061843 | 0.061843 | 0.0 | 0.26 Other | | 0.005236 | | | 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: 214528 ave 214528 max 214528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214528 Ave neighs/atom = 107.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.680111042779, Press = 0.443252879099828 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8389.4839 -8389.4839 -8477.5328 -8477.5328 340.75835 340.75835 23524.055 23524.055 144.42251 144.42251 46000 -8394.284 -8394.284 -8478.5715 -8478.5715 326.20151 326.20151 23512.974 23512.974 890.51269 890.51269 Loop time of 23.432 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.677 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 | 23.35 | 23.35 | 23.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 0.06 Output | 2.7632e-05 | 2.7632e-05 | 2.7632e-05 | 0.0 | 0.00 Modify | 0.061875 | 0.061875 | 0.061875 | 0.0 | 0.26 Other | | 0.005235 | | | 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: 214408 ave 214408 max 214408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214408 Ave neighs/atom = 107.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707692074107, Press = 0.923144619785724 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8394.284 -8394.284 -8478.5715 -8478.5715 326.20151 326.20151 23512.974 23512.974 890.51269 890.51269 47000 -8390.3103 -8390.3103 -8478.1248 -8478.1248 339.85093 339.85093 23528.966 23528.966 -308.65928 -308.65928 Loop time of 23.4525 on 1 procs for 1000 steps with 2000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.639 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 | 23.371 | 23.371 | 23.371 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 0.06 Output | 2.162e-05 | 2.162e-05 | 2.162e-05 | 0.0 | 0.00 Modify | 0.061854 | 0.061854 | 0.061854 | 0.0 | 0.26 Other | | 0.005221 | | | 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: 214738 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 107.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72042991446, Press = 0.672532660005392 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8390.3103 -8390.3103 -8478.1248 -8478.1248 339.85093 339.85093 23528.966 23528.966 -308.65928 -308.65928 48000 -8394.8032 -8394.8032 -8479.3286 -8479.3286 327.12214 327.12214 23516.956 23516.956 179.43919 179.43919 Loop time of 23.4761 on 1 procs for 1000 steps with 2000 atoms Performance: 3.680 ns/day, 6.521 hours/ns, 42.597 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 | 23.394 | 23.394 | 23.394 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.06 Output | 2.1831e-05 | 2.1831e-05 | 2.1831e-05 | 0.0 | 0.00 Modify | 0.061831 | 0.061831 | 0.061831 | 0.0 | 0.26 Other | | 0.005236 | | | 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: 214550 ave 214550 max 214550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214550 Ave neighs/atom = 107.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721410688458, Press = 0.651439225854554 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8394.8032 -8394.8032 -8479.3286 -8479.3286 327.12214 327.12214 23516.956 23516.956 179.43919 179.43919 49000 -8392.6136 -8392.6136 -8477.1012 -8477.1012 326.97582 326.97582 23527.493 23527.493 -56.354658 -56.354658 Loop time of 23.4241 on 1 procs for 1000 steps with 2000 atoms Performance: 3.689 ns/day, 6.507 hours/ns, 42.691 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 | 23.342 | 23.342 | 23.342 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 0.06 Output | 2.8864e-05 | 2.8864e-05 | 2.8864e-05 | 0.0 | 0.00 Modify | 0.061899 | 0.061899 | 0.061899 | 0.0 | 0.26 Other | | 0.005217 | | | 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: 214770 ave 214770 max 214770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214770 Ave neighs/atom = 107.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757109610661, Press = 0.110569744532955 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8392.6136 -8392.6136 -8477.1012 -8477.1012 326.97582 326.97582 23527.493 23527.493 -56.354658 -56.354658 50000 -8393.9444 -8393.9444 -8480.9398 -8480.9398 336.68122 336.68122 23533.48 23533.48 -1444.9009 -1444.9009 Loop time of 23.4227 on 1 procs for 1000 steps with 2000 atoms Performance: 3.689 ns/day, 6.506 hours/ns, 42.694 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 | 23.341 | 23.341 | 23.341 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 0.06 Output | 2.1961e-05 | 2.1961e-05 | 2.1961e-05 | 0.0 | 0.00 Modify | 0.061746 | 0.061746 | 0.061746 | 0.0 | 0.26 Other | | 0.005225 | | | 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: 214260 ave 214260 max 214260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214260 Ave neighs/atom = 107.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784880613456, Press = 0.751016410378612 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8393.9444 -8393.9444 -8480.9398 -8480.9398 336.68122 336.68122 23533.48 23533.48 -1444.9009 -1444.9009 51000 -8396.8613 -8396.8613 -8479.87 -8479.87 321.25232 321.25232 23512.287 23512.287 186.88948 186.88948 Loop time of 23.4233 on 1 procs for 1000 steps with 2000 atoms Performance: 3.689 ns/day, 6.506 hours/ns, 42.693 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 | 23.341 | 23.341 | 23.341 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 0.06 Output | 2.7111e-05 | 2.7111e-05 | 2.7111e-05 | 0.0 | 0.00 Modify | 0.061853 | 0.061853 | 0.061853 | 0.0 | 0.26 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: 214476 ave 214476 max 214476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214476 Ave neighs/atom = 107.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784890761347, Press = 1.05875028218825 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8396.8613 -8396.8613 -8479.87 -8479.87 321.25232 321.25232 23512.287 23512.287 186.88948 186.88948 52000 -8391.6279 -8391.6279 -8479.2477 -8479.2477 339.09783 339.09783 23502.308 23502.308 1352.8965 1352.8965 Loop time of 23.4473 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.649 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 | 23.365 | 23.365 | 23.365 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 0.06 Output | 2.1691e-05 | 2.1691e-05 | 2.1691e-05 | 0.0 | 0.00 Modify | 0.061872 | 0.061872 | 0.061872 | 0.0 | 0.26 Other | | 0.005246 | | | 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: 214622 ave 214622 max 214622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214622 Ave neighs/atom = 107.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738339326144, Press = 1.15970215084692 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8391.6279 -8391.6279 -8479.2477 -8479.2477 339.09783 339.09783 23502.308 23502.308 1352.8965 1352.8965 53000 -8392.9205 -8392.9205 -8480.4852 -8480.4852 338.88442 338.88442 23509.213 23509.213 634.22245 634.22245 Loop time of 23.4523 on 1 procs for 1000 steps with 2000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.640 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 | 23.37 | 23.37 | 23.37 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014998 | 0.014998 | 0.014998 | 0.0 | 0.06 Output | 2.156e-05 | 2.156e-05 | 2.156e-05 | 0.0 | 0.00 Modify | 0.061824 | 0.061824 | 0.061824 | 0.0 | 0.26 Other | | 0.00521 | | | 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: 214750 ave 214750 max 214750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214750 Ave neighs/atom = 107.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.716184987554, Press = 0.355494890288746 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8392.9205 -8392.9205 -8480.4852 -8480.4852 338.88442 338.88442 23509.213 23509.213 634.22245 634.22245 54000 -8387.8996 -8387.8996 -8476.1978 -8476.1978 341.72327 341.72327 23529.514 23529.514 258.85507 258.85507 Loop time of 23.4942 on 1 procs for 1000 steps with 2000 atoms Performance: 3.677 ns/day, 6.526 hours/ns, 42.564 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 | 23.412 | 23.412 | 23.412 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 0.06 Output | 2.7692e-05 | 2.7692e-05 | 2.7692e-05 | 0.0 | 0.00 Modify | 0.06177 | 0.06177 | 0.06177 | 0.0 | 0.26 Other | | 0.005244 | | | 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: 214978 ave 214978 max 214978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214978 Ave neighs/atom = 107.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.767637596598, Press = -0.660551786621238 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8387.8996 -8387.8996 -8476.1978 -8476.1978 341.72327 341.72327 23529.514 23529.514 258.85507 258.85507 55000 -8390.0527 -8390.0527 -8476.3917 -8476.3917 334.14055 334.14055 23556.622 23556.622 -2246.2843 -2246.2843 Loop time of 23.4209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.689 ns/day, 6.506 hours/ns, 42.697 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 | 23.339 | 23.339 | 23.339 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 0.06 Output | 2.1751e-05 | 2.1751e-05 | 2.1751e-05 | 0.0 | 0.00 Modify | 0.061846 | 0.061846 | 0.061846 | 0.0 | 0.26 Other | | 0.00521 | | | 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: 214492 ave 214492 max 214492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214492 Ave neighs/atom = 107.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777310998383, Press = -0.631361384385435 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8390.0527 -8390.0527 -8476.3917 -8476.3917 334.14055 334.14055 23556.622 23556.622 -2246.2843 -2246.2843 56000 -8393.978 -8393.978 -8479.0338 -8479.0338 329.17467 329.17467 23556.251 23556.251 -2663.8446 -2663.8446 Loop time of 23.4336 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.674 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 | 23.351 | 23.351 | 23.351 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015023 | 0.015023 | 0.015023 | 0.0 | 0.06 Output | 2.1421e-05 | 2.1421e-05 | 2.1421e-05 | 0.0 | 0.00 Modify | 0.061782 | 0.061782 | 0.061782 | 0.0 | 0.26 Other | | 0.005233 | | | 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: 213776 ave 213776 max 213776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213776 Ave neighs/atom = 106.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805945313809, Press = 0.545248030136806 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8393.978 -8393.978 -8479.0338 -8479.0338 329.17467 329.17467 23556.251 23556.251 -2663.8446 -2663.8446 57000 -8392.7251 -8392.7251 -8477.6221 -8477.6221 328.56028 328.56028 23526.282 23526.282 -213.32713 -213.32713 Loop time of 23.4312 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.678 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 | 23.349 | 23.349 | 23.349 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 0.06 Output | 2.9836e-05 | 2.9836e-05 | 2.9836e-05 | 0.0 | 0.00 Modify | 0.061885 | 0.061885 | 0.061885 | 0.0 | 0.26 Other | | 0.005263 | | | 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: 214240 ave 214240 max 214240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214240 Ave neighs/atom = 107.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845099201517, Press = 1.24225967799021 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8392.7251 -8392.7251 -8477.6221 -8477.6221 328.56028 328.56028 23526.282 23526.282 -213.32713 -213.32713 58000 -8391.6849 -8391.6849 -8478.5932 -8478.5932 336.34429 336.34429 23478.606 23478.606 3337.5857 3337.5857 Loop time of 23.3726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.697 ns/day, 6.492 hours/ns, 42.785 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 | 23.291 | 23.291 | 23.291 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.06 Output | 2.153e-05 | 2.153e-05 | 2.153e-05 | 0.0 | 0.00 Modify | 0.061833 | 0.061833 | 0.061833 | 0.0 | 0.26 Other | | 0.005268 | | | 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: 214176 ave 214176 max 214176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214176 Ave neighs/atom = 107.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791522153192, Press = 1.56682959315239 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8391.6849 -8391.6849 -8478.5932 -8478.5932 336.34429 336.34429 23478.606 23478.606 3337.5857 3337.5857 59000 -8394.5178 -8394.5178 -8480.5184 -8480.5184 332.83102 332.83102 23457.212 23457.212 4626.7662 4626.7662 Loop time of 23.4485 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.647 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 | 23.366 | 23.366 | 23.366 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014931 | 0.014931 | 0.014931 | 0.0 | 0.06 Output | 2.8463e-05 | 2.8463e-05 | 2.8463e-05 | 0.0 | 0.00 Modify | 0.061985 | 0.061985 | 0.061985 | 0.0 | 0.26 Other | | 0.00526 | | | 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: 215096 ave 215096 max 215096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215096 Ave neighs/atom = 107.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.778207280292, Press = -1.24378399660006 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8394.5178 -8394.5178 -8480.5184 -8480.5184 332.83102 332.83102 23457.212 23457.212 4626.7662 4626.7662 60000 -8391.8619 -8391.8619 -8478.4755 -8478.4755 335.20385 335.20385 23531.26 23531.26 -426.54508 -426.54508 Loop time of 23.4703 on 1 procs for 1000 steps with 2000 atoms Performance: 3.681 ns/day, 6.520 hours/ns, 42.607 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 | 23.388 | 23.388 | 23.388 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 0.06 Output | 2.169e-05 | 2.169e-05 | 2.169e-05 | 0.0 | 0.00 Modify | 0.061854 | 0.061854 | 0.061854 | 0.0 | 0.26 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: 215676 ave 215676 max 215676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215676 Ave neighs/atom = 107.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730126511367, Press = -1.02595731038024 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8391.8619 -8391.8619 -8478.4755 -8478.4755 335.20385 335.20385 23531.26 23531.26 -426.54508 -426.54508 61000 -8397.3737 -8397.3737 -8481.8604 -8481.8604 326.97244 326.97244 23537.95 23537.95 -2274.4757 -2274.4757 Loop time of 23.44 on 1 procs for 1000 steps with 2000 atoms Performance: 3.686 ns/day, 6.511 hours/ns, 42.662 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 | 23.358 | 23.358 | 23.358 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.06 Output | 2.1361e-05 | 2.1361e-05 | 2.1361e-05 | 0.0 | 0.00 Modify | 0.061762 | 0.061762 | 0.061762 | 0.0 | 0.26 Other | | 0.005258 | | | 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: 214482 ave 214482 max 214482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214482 Ave neighs/atom = 107.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.71088506474, Press = 0.0979449194692141 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8397.3737 -8397.3737 -8481.8604 -8481.8604 326.97244 326.97244 23537.95 23537.95 -2274.4757 -2274.4757 62000 -8391.214 -8391.214 -8476.4628 -8476.4628 329.92162 329.92162 23531.432 23531.432 -116.71337 -116.71337 Loop time of 23.4507 on 1 procs for 1000 steps with 2000 atoms Performance: 3.684 ns/day, 6.514 hours/ns, 42.643 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 | 23.369 | 23.369 | 23.369 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 0.06 Output | 2.7782e-05 | 2.7782e-05 | 2.7782e-05 | 0.0 | 0.00 Modify | 0.061895 | 0.061895 | 0.061895 | 0.0 | 0.26 Other | | 0.005239 | | | 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: 214448 ave 214448 max 214448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214448 Ave neighs/atom = 107.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.685892173892, Press = 1.37220112412447 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8391.214 -8391.214 -8476.4628 -8476.4628 329.92162 329.92162 23531.432 23531.432 -116.71337 -116.71337 63000 -8391.6911 -8391.6911 -8478.3813 -8478.3813 335.5001 335.5001 23495.159 23495.159 2230.9675 2230.9675 Loop time of 23.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.688 ns/day, 6.507 hours/ns, 42.688 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 | 23.344 | 23.344 | 23.344 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 0.06 Output | 2.1861e-05 | 2.1861e-05 | 2.1861e-05 | 0.0 | 0.00 Modify | 0.06175 | 0.06175 | 0.06175 | 0.0 | 0.26 Other | | 0.00523 | | | 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: 214452 ave 214452 max 214452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214452 Ave neighs/atom = 107.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696179622887, Press = 1.30506820841023 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8391.6911 -8391.6911 -8478.3813 -8478.3813 335.5001 335.5001 23495.159 23495.159 2230.9675 2230.9675 64000 -8392.1906 -8392.1906 -8479.3553 -8479.3553 337.3364 337.3364 23473.74 23473.74 3382.6608 3382.6608 Loop time of 23.4385 on 1 procs for 1000 steps with 2000 atoms Performance: 3.686 ns/day, 6.511 hours/ns, 42.665 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 | 23.356 | 23.356 | 23.356 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014931 | 0.014931 | 0.014931 | 0.0 | 0.06 Output | 2.7802e-05 | 2.7802e-05 | 2.7802e-05 | 0.0 | 0.00 Modify | 0.061852 | 0.061852 | 0.061852 | 0.0 | 0.26 Other | | 0.005245 | | | 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: 214962 ave 214962 max 214962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214962 Ave neighs/atom = 107.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743483999313, Press = 0.0904614828497838 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8392.1906 -8392.1906 -8479.3553 -8479.3553 337.3364 337.3364 23473.74 23473.74 3382.6608 3382.6608 65000 -8391.4246 -8391.4246 -8478.4522 -8478.4522 336.8058 336.8058 23509.317 23509.317 1214.414 1214.414 Loop time of 23.4066 on 1 procs for 1000 steps with 2000 atoms Performance: 3.691 ns/day, 6.502 hours/ns, 42.723 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 | 23.324 | 23.324 | 23.324 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015168 | 0.015168 | 0.015168 | 0.0 | 0.06 Output | 2.1801e-05 | 2.1801e-05 | 2.1801e-05 | 0.0 | 0.00 Modify | 0.061879 | 0.061879 | 0.061879 | 0.0 | 0.26 Other | | 0.005233 | | | 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: 214906 ave 214906 max 214906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214906 Ave neighs/atom = 107.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746379463173, Press = -1.43219862974202 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8391.4246 -8391.4246 -8478.4522 -8478.4522 336.8058 336.8058 23509.317 23509.317 1214.414 1214.414 66000 -8394.2918 -8394.2918 -8479.0825 -8479.0825 328.14857 328.14857 23537.175 23537.175 -1381.5495 -1381.5495 Loop time of 23.431 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.679 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 | 23.349 | 23.349 | 23.349 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.06 Output | 2.116e-05 | 2.116e-05 | 2.116e-05 | 0.0 | 0.00 Modify | 0.061817 | 0.061817 | 0.061817 | 0.0 | 0.26 Other | | 0.005255 | | | 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: 214662 ave 214662 max 214662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214662 Ave neighs/atom = 107.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.726121590658, Press = -0.0147781304536066 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8394.2918 -8394.2918 -8479.0825 -8479.0825 328.14857 328.14857 23537.175 23537.175 -1381.5495 -1381.5495 67000 -8390.279 -8390.279 -8478.5597 -8478.5597 341.65515 341.65515 23545.049 23545.049 -1537.2136 -1537.2136 Loop time of 23.4265 on 1 procs for 1000 steps with 2000 atoms Performance: 3.688 ns/day, 6.507 hours/ns, 42.687 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 | 23.344 | 23.344 | 23.344 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.06 Output | 2.7752e-05 | 2.7752e-05 | 2.7752e-05 | 0.0 | 0.00 Modify | 0.061871 | 0.061871 | 0.061871 | 0.0 | 0.26 Other | | 0.005257 | | | 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: 214410 ave 214410 max 214410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214410 Ave neighs/atom = 107.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.682370073785, Press = 1.00213040365507 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8390.279 -8390.279 -8478.5597 -8478.5597 341.65515 341.65515 23545.049 23545.049 -1537.2136 -1537.2136 68000 -8392.7195 -8392.7195 -8479.5225 -8479.5225 335.93672 335.93672 23514.314 23514.314 347.52164 347.52164 Loop time of 23.4219 on 1 procs for 1000 steps with 2000 atoms Performance: 3.689 ns/day, 6.506 hours/ns, 42.695 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 | 23.34 | 23.34 | 23.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014873 | 0.014873 | 0.014873 | 0.0 | 0.06 Output | 2.1531e-05 | 2.1531e-05 | 2.1531e-05 | 0.0 | 0.00 Modify | 0.061754 | 0.061754 | 0.061754 | 0.0 | 0.26 Other | | 0.00524 | | | 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: 214426 ave 214426 max 214426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214426 Ave neighs/atom = 107.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691964454526, Press = 1.17194115204473 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8392.7195 -8392.7195 -8479.5225 -8479.5225 335.93672 335.93672 23514.314 23514.314 347.52164 347.52164 69000 -8390.7604 -8390.7604 -8476.7434 -8476.7434 332.76283 332.76283 23501.779 23501.779 2082.2289 2082.2289 Loop time of 23.4686 on 1 procs for 1000 steps with 2000 atoms Performance: 3.682 ns/day, 6.519 hours/ns, 42.610 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 | 23.387 | 23.387 | 23.387 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 0.06 Output | 2.8384e-05 | 2.8384e-05 | 2.8384e-05 | 0.0 | 0.00 Modify | 0.061761 | 0.061761 | 0.061761 | 0.0 | 0.26 Other | | 0.00524 | | | 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: 214676 ave 214676 max 214676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214676 Ave neighs/atom = 107.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.688163773726, Press = 0.661103187404867 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8390.7604 -8390.7604 -8476.7434 -8476.7434 332.76283 332.76283 23501.779 23501.779 2082.2289 2082.2289 70000 -8394.2116 -8394.2116 -8482.0769 -8482.0769 340.04788 340.04788 23500.592 23500.592 936.26855 936.26855 Loop time of 23.4495 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.514 hours/ns, 42.645 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 | 23.367 | 23.367 | 23.367 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 0.06 Output | 2.1551e-05 | 2.1551e-05 | 2.1551e-05 | 0.0 | 0.00 Modify | 0.061842 | 0.061842 | 0.061842 | 0.0 | 0.26 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: 214772 ave 214772 max 214772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214772 Ave neighs/atom = 107.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70839670325, Press = -1.08303247380069 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8394.2116 -8394.2116 -8482.0769 -8482.0769 340.04788 340.04788 23500.592 23500.592 936.26855 936.26855 71000 -8389.6098 -8389.6098 -8477.104 -8477.104 338.61189 338.61189 23584.229 23584.229 -4280.7616 -4280.7616 Loop time of 23.4577 on 1 procs for 1000 steps with 2000 atoms Performance: 3.683 ns/day, 6.516 hours/ns, 42.630 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 | 23.376 | 23.376 | 23.376 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 0.06 Output | 2.1801e-05 | 2.1801e-05 | 2.1801e-05 | 0.0 | 0.00 Modify | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.26 Other | | 0.005235 | | | 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: 215044 ave 215044 max 215044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215044 Ave neighs/atom = 107.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713528653893, Press = -1.04931594866398 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8389.6098 -8389.6098 -8477.104 -8477.104 338.61189 338.61189 23584.229 23584.229 -4280.7616 -4280.7616 72000 -8393.5424 -8393.5424 -8478.357 -8478.357 328.24106 328.24106 23535.097 23535.097 -934.24142 -934.24142 Loop time of 23.3554 on 1 procs for 1000 steps with 2000 atoms Performance: 3.699 ns/day, 6.488 hours/ns, 42.817 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 | 23.273 | 23.273 | 23.273 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.06 Output | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.00 Modify | 0.061869 | 0.061869 | 0.061869 | 0.0 | 0.26 Other | | 0.005238 | | | 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: 213754 ave 213754 max 213754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213754 Ave neighs/atom = 106.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707040686625, Press = 0.870986911519213 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8393.5424 -8393.5424 -8478.357 -8478.357 328.24106 328.24106 23535.097 23535.097 -934.24142 -934.24142 73000 -8391.8626 -8391.8626 -8478.025 -8478.025 333.4574 333.4574 23514.5 23514.5 778.3461 778.3461 Loop time of 23.3718 on 1 procs for 1000 steps with 2000 atoms Performance: 3.697 ns/day, 6.492 hours/ns, 42.787 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 | 23.29 | 23.29 | 23.29 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014865 | 0.014865 | 0.014865 | 0.0 | 0.06 Output | 2.1871e-05 | 2.1871e-05 | 2.1871e-05 | 0.0 | 0.00 Modify | 0.061774 | 0.061774 | 0.061774 | 0.0 | 0.26 Other | | 0.005241 | | | 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: 214386 ave 214386 max 214386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214386 Ave neighs/atom = 107.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723201175254, Press = 0.73297697869127 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8391.8626 -8391.8626 -8478.025 -8478.025 333.4574 333.4574 23514.5 23514.5 778.3461 778.3461 74000 -8394.3423 -8394.3423 -8477.9815 -8477.9815 323.69208 323.69208 23513.073 23513.073 858.48966 858.48966 Loop time of 23.3923 on 1 procs for 1000 steps with 2000 atoms Performance: 3.694 ns/day, 6.498 hours/ns, 42.749 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 | 23.31 | 23.31 | 23.31 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 0.06 Output | 2.146e-05 | 2.146e-05 | 2.146e-05 | 0.0 | 0.00 Modify | 0.061741 | 0.061741 | 0.061741 | 0.0 | 0.26 Other | | 0.005221 | | | 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: 214560 ave 214560 max 214560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214560 Ave neighs/atom = 107.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.729868362885, Press = 0.58250834514402 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8394.3423 -8394.3423 -8477.9815 -8477.9815 323.69208 323.69208 23513.073 23513.073 858.48966 858.48966 75000 -8391.374 -8391.374 -8476.6192 -8476.6192 329.90765 329.90765 23503.363 23503.363 1823.1757 1823.1757 Loop time of 23.4439 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.512 hours/ns, 42.655 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 | 23.362 | 23.362 | 23.362 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 0.06 Output | 3.0137e-05 | 3.0137e-05 | 3.0137e-05 | 0.0 | 0.00 Modify | 0.061813 | 0.061813 | 0.061813 | 0.0 | 0.26 Other | | 0.00524 | | | 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: 214686 ave 214686 max 214686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214686 Ave neighs/atom = 107.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771183915575, Press = 0.511361778928603 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8391.374 -8391.374 -8476.6192 -8476.6192 329.90765 329.90765 23503.363 23503.363 1823.1757 1823.1757 76000 -8393.6506 -8393.6506 -8479.0186 -8479.0186 330.38291 330.38291 23513.284 23513.284 590.07004 590.07004 Loop time of 23.4616 on 1 procs for 1000 steps with 2000 atoms Performance: 3.683 ns/day, 6.517 hours/ns, 42.623 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 | 23.38 | 23.38 | 23.38 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.06 Output | 4.3001e-05 | 4.3001e-05 | 4.3001e-05 | 0.0 | 0.00 Modify | 0.061757 | 0.061757 | 0.061757 | 0.0 | 0.26 Other | | 0.005242 | | | 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: 214598 ave 214598 max 214598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214598 Ave neighs/atom = 107.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799711489438, Press = -0.405080225451699 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8393.6506 -8393.6506 -8479.0186 -8479.0186 330.38291 330.38291 23513.284 23513.284 590.07004 590.07004 77000 -8392.692 -8392.692 -8478.1195 -8478.1195 330.61332 330.61332 23567.723 23567.723 -3548.4946 -3548.4946 Loop time of 23.4487 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.514 hours/ns, 42.646 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 | 23.367 | 23.367 | 23.367 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.06 Output | 2.9295e-05 | 2.9295e-05 | 2.9295e-05 | 0.0 | 0.00 Modify | 0.061772 | 0.061772 | 0.061772 | 0.0 | 0.26 Other | | 0.005256 | | | 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: 214682 ave 214682 max 214682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214682 Ave neighs/atom = 107.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832354583925, Press = -0.341824590698618 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8392.692 -8392.692 -8478.1195 -8478.1195 330.61332 330.61332 23567.723 23567.723 -3548.4946 -3548.4946 78000 -8390.6617 -8390.6617 -8478.4591 -8478.4591 339.78493 339.78493 23554.439 23554.439 -2207.552 -2207.552 Loop time of 23.3823 on 1 procs for 1000 steps with 2000 atoms Performance: 3.695 ns/day, 6.495 hours/ns, 42.767 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 | 23.3 | 23.3 | 23.3 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.06 Output | 2.175e-05 | 2.175e-05 | 2.175e-05 | 0.0 | 0.00 Modify | 0.061829 | 0.061829 | 0.061829 | 0.0 | 0.26 Other | | 0.005235 | | | 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: 213742 ave 213742 max 213742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213742 Ave neighs/atom = 106.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83886853023, Press = 1.25749735220189 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8390.6617 -8390.6617 -8478.4591 -8478.4591 339.78493 339.78493 23554.439 23554.439 -2207.552 -2207.552 79000 -8393.7403 -8393.7403 -8479.0874 -8479.0874 330.30193 330.30193 23514.312 23514.312 694.95393 694.95393 Loop time of 23.416 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.706 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 | 23.334 | 23.334 | 23.334 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.06 Output | 2.148e-05 | 2.148e-05 | 2.148e-05 | 0.0 | 0.00 Modify | 0.061706 | 0.061706 | 0.061706 | 0.0 | 0.26 Other | | 0.005233 | | | 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: 214226 ave 214226 max 214226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214226 Ave neighs/atom = 107.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868650212026, Press = 0.787688814371691 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8393.7403 -8393.7403 -8479.0874 -8479.0874 330.30193 330.30193 23514.312 23514.312 694.95393 694.95393 80000 -8388.1598 -8388.1598 -8476.6947 -8476.6947 342.63902 342.63902 23528.06 23528.06 448.79473 448.79473 Loop time of 23.4523 on 1 procs for 1000 steps with 2000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.640 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 | 23.37 | 23.37 | 23.37 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.06 Output | 2.9225e-05 | 2.9225e-05 | 2.9225e-05 | 0.0 | 0.00 Modify | 0.061738 | 0.061738 | 0.061738 | 0.0 | 0.26 Other | | 0.005239 | | | 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: 215076 ave 215076 max 215076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215076 Ave neighs/atom = 107.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885588610483, Press = 0.293698619187969 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8388.1598 -8388.1598 -8476.6947 -8476.6947 342.63902 342.63902 23528.06 23528.06 448.79473 448.79473 81000 -8393.937 -8393.937 -8479.3125 -8479.3125 330.41179 330.41179 23525.212 23525.212 -387.02196 -387.02196 Loop time of 23.4067 on 1 procs for 1000 steps with 2000 atoms Performance: 3.691 ns/day, 6.502 hours/ns, 42.723 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 | 23.325 | 23.325 | 23.325 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 0.06 Output | 2.1851e-05 | 2.1851e-05 | 2.1851e-05 | 0.0 | 0.00 Modify | 0.061843 | 0.061843 | 0.061843 | 0.0 | 0.26 Other | | 0.005233 | | | 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: 214378 ave 214378 max 214378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214378 Ave neighs/atom = 107.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908802784033, Press = 0.0768223947422684 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8393.937 -8393.937 -8479.3125 -8479.3125 330.41179 330.41179 23525.212 23525.212 -387.02196 -387.02196 82000 -8388.7112 -8388.7112 -8475.899 -8475.899 337.42559 337.42559 23553.045 23553.045 -1562.1171 -1562.1171 Loop time of 23.4223 on 1 procs for 1000 steps with 2000 atoms Performance: 3.689 ns/day, 6.506 hours/ns, 42.694 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 | 23.34 | 23.34 | 23.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 0.06 Output | 2.7972e-05 | 2.7972e-05 | 2.7972e-05 | 0.0 | 0.00 Modify | 0.061851 | 0.061851 | 0.061851 | 0.0 | 0.26 Other | | 0.005253 | | | 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: 214868 ave 214868 max 214868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214868 Ave neighs/atom = 107.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94806747705, Press = 0.517872589335393 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8388.7112 -8388.7112 -8475.899 -8475.899 337.42559 337.42559 23553.045 23553.045 -1562.1171 -1562.1171 83000 -8393.1415 -8393.1415 -8477.7833 -8477.7833 327.57252 327.57252 23520.451 23520.451 632.25489 632.25489 Loop time of 23.39 on 1 procs for 1000 steps with 2000 atoms Performance: 3.694 ns/day, 6.497 hours/ns, 42.753 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 | 23.308 | 23.308 | 23.308 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 0.06 Output | 2.1871e-05 | 2.1871e-05 | 2.1871e-05 | 0.0 | 0.00 Modify | 0.061804 | 0.061804 | 0.061804 | 0.0 | 0.26 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: 214020 ave 214020 max 214020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214020 Ave neighs/atom = 107.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957871074139, Press = 1.42701243876334 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8393.1415 -8393.1415 -8477.7833 -8477.7833 327.57252 327.57252 23520.451 23520.451 632.25489 632.25489 84000 -8388.4275 -8388.4275 -8477.1931 -8477.1931 343.532 343.532 23476.559 23476.559 4012.1341 4012.1341 Loop time of 23.4035 on 1 procs for 1000 steps with 2000 atoms Performance: 3.692 ns/day, 6.501 hours/ns, 42.729 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 | 23.322 | 23.322 | 23.322 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 0.06 Output | 2.138e-05 | 2.138e-05 | 2.138e-05 | 0.0 | 0.00 Modify | 0.061801 | 0.061801 | 0.061801 | 0.0 | 0.26 Other | | 0.005238 | | | 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: 214762 ave 214762 max 214762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214762 Ave neighs/atom = 107.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012927258209, Press = 0.843519733699947 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8388.4275 -8388.4275 -8477.1931 -8477.1931 343.532 343.532 23476.559 23476.559 4012.1341 4012.1341 85000 -8392.0299 -8392.0299 -8479.0612 -8479.0612 336.82019 336.82019 23503.702 23503.702 1223.3607 1223.3607 Loop time of 23.4682 on 1 procs for 1000 steps with 2000 atoms Performance: 3.682 ns/day, 6.519 hours/ns, 42.611 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 | 23.386 | 23.386 | 23.386 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 0.06 Output | 2.8413e-05 | 2.8413e-05 | 2.8413e-05 | 0.0 | 0.00 Modify | 0.061898 | 0.061898 | 0.061898 | 0.0 | 0.26 Other | | 0.005256 | | | 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: 214996 ave 214996 max 214996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214996 Ave neighs/atom = 107.498 Neighbor list builds = 0 Dangerous builds = 0 23523.8976512515 LAMMPS calculation completed