LAMMPS (30 Jul 2021) 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 = 3.6200001 3.6200001 3.6200001 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200001 36.200001 36.200001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200001 36.200001 36.200001) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47437.9300620595 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_803527979660_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47437.93 47437.93 3411.9691 3411.9691 1000 -13847.283 -13847.283 -13998.263 -13998.263 292.0799 292.0799 48068.778 48068.778 -1153.8579 -1153.8579 Loop time of 64.4639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.907 hours/ns, 15.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.468 | 63.468 | 63.468 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20247 | 0.20247 | 0.20247 | 0.0 | 0.31 Output | 0.00029878 | 0.00029878 | 0.00029878 | 0.0 | 0.00 Modify | 0.69034 | 0.69034 | 0.69034 | 0.0 | 1.07 Other | | 0.1024 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000.0 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13847.283 -13847.283 -13998.263 -13998.263 292.0799 292.0799 48068.778 48068.778 -1153.8579 -1153.8579 2000 -13858.744 -13858.744 -14010.522 -14010.522 293.62617 293.62617 47936.121 47936.121 1141.9488 1141.9488 Loop time of 63.6268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.634 | 62.634 | 62.634 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20122 | 0.20122 | 0.20122 | 0.0 | 0.32 Output | 0.00021205 | 0.00021205 | 0.00021205 | 0.0 | 0.00 Modify | 0.68745 | 0.68745 | 0.68745 | 0.0 | 1.08 Other | | 0.104 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673886.0 ave 673886 max 673886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673886 Ave neighs/atom = 168.47150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13858.744 -13858.744 -14010.522 -14010.522 293.62617 293.62617 47936.121 47936.121 1141.9488 1141.9488 3000 -13852.262 -13852.262 -14006.56 -14006.56 298.49988 298.49988 48026.006 48026.006 -908.37313 -908.37313 Loop time of 63.1475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.541 hours/ns, 15.836 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.165 | 62.165 | 62.165 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19844 | 0.19844 | 0.19844 | 0.0 | 0.31 Output | 0.00025879 | 0.00025879 | 0.00025879 | 0.0 | 0.00 Modify | 0.68091 | 0.68091 | 0.68091 | 0.0 | 1.08 Other | | 0.1027 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677690.0 ave 677690 max 677690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677690 Ave neighs/atom = 169.42250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13895.543 -13895.543 -14028.954 -14028.954 258.09207 258.09207 47860.907 47860.907 704.97663 704.97663 4000 -13899.48 -13899.48 -14028.312 -14028.312 249.23446 249.23446 47850.223 47850.223 1060.7257 1060.7257 Loop time of 63.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.748 hours/ns, 15.651 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.914 | 62.914 | 62.914 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19873 | 0.19873 | 0.19873 | 0.0 | 0.31 Output | 0.0002177 | 0.0002177 | 0.0002177 | 0.0 | 0.00 Modify | 0.67567 | 0.67567 | 0.67567 | 0.0 | 1.06 Other | | 0.1035 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 681876.0 ave 681876 max 681876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681876 Ave neighs/atom = 170.46900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13899.48 -13899.48 -14028.312 -14028.312 249.23446 249.23446 47850.223 47850.223 1060.7257 1060.7257 5000 -13896.669 -13896.669 -14030.365 -14030.365 258.643 258.643 47883.667 47883.667 -16.008014 -16.008014 Loop time of 65.2232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.118 hours/ns, 15.332 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.202 | 64.202 | 64.202 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20455 | 0.20455 | 0.20455 | 0.0 | 0.31 Output | 0.0001735 | 0.0001735 | 0.0001735 | 0.0 | 0.00 Modify | 0.71076 | 0.71076 | 0.71076 | 0.0 | 1.09 Other | | 0.1054 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 681510.0 ave 681510 max 681510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681510 Ave neighs/atom = 170.37750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.632986607928, Press = -323.82998127911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13896.669 -13896.669 -14030.365 -14030.365 258.643 258.643 47883.667 47883.667 -16.008014 -16.008014 6000 -13896.513 -13896.513 -14025.083 -14025.083 248.72888 248.72888 47872.121 47872.121 793.39074 793.39074 Loop time of 64.1667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.824 hours/ns, 15.584 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.151 | 63.151 | 63.151 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20123 | 0.20123 | 0.20123 | 0.0 | 0.31 Output | 0.00018285 | 0.00018285 | 0.00018285 | 0.0 | 0.00 Modify | 0.70986 | 0.70986 | 0.70986 | 0.0 | 1.11 Other | | 0.1041 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 681818.0 ave 681818 max 681818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681818 Ave neighs/atom = 170.45450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.656923065868, Press = -26.9421639360557 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13896.513 -13896.513 -14025.083 -14025.083 248.72888 248.72888 47872.121 47872.121 793.39074 793.39074 7000 -13900.344 -13900.344 -14030.454 -14030.454 251.70749 251.70749 47903.06 47903.06 -808.62129 -808.62129 Loop time of 64.0653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.796 hours/ns, 15.609 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.065 | 63.065 | 63.065 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19925 | 0.19925 | 0.19925 | 0.0 | 0.31 Output | 0.00017899 | 0.00017899 | 0.00017899 | 0.0 | 0.00 Modify | 0.69795 | 0.69795 | 0.69795 | 0.0 | 1.09 Other | | 0.103 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 681044.0 ave 681044 max 681044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681044 Ave neighs/atom = 170.26100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.225130829882, Press = -35.0810769068236 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13900.344 -13900.344 -14030.454 -14030.454 251.70749 251.70749 47903.06 47903.06 -808.62129 -808.62129 8000 -13896.528 -13896.528 -14026.682 -14026.682 251.7934 251.7934 47949.094 47949.094 -1612.5349 -1612.5349 Loop time of 64.4836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.912 hours/ns, 15.508 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.468 | 63.468 | 63.468 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20193 | 0.20193 | 0.20193 | 0.0 | 0.31 Output | 0.00017722 | 0.00017722 | 0.00017722 | 0.0 | 0.00 Modify | 0.70998 | 0.70998 | 0.70998 | 0.0 | 1.10 Other | | 0.1037 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 681294.0 ave 681294 max 681294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681294 Ave neighs/atom = 170.32350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984190006733, Press = -16.4441200543122 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13896.528 -13896.528 -14026.682 -14026.682 251.7934 251.7934 47949.094 47949.094 -1612.5349 -1612.5349 9000 -13899.279 -13899.279 -14027.996 -14027.996 249.01174 249.01174 47910.338 47910.338 -634.11748 -634.11748 Loop time of 63.1612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.545 hours/ns, 15.832 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.166 | 62.166 | 62.166 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19943 | 0.19943 | 0.19943 | 0.0 | 0.32 Output | 0.00017821 | 0.00017821 | 0.00017821 | 0.0 | 0.00 Modify | 0.69183 | 0.69183 | 0.69183 | 0.0 | 1.10 Other | | 0.1035 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679614.0 ave 679614 max 679614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679614 Ave neighs/atom = 169.90350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.090839925194, Press = -6.20281653746705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13899.279 -13899.279 -14027.996 -14027.996 249.01174 249.01174 47910.338 47910.338 -634.11748 -634.11748 10000 -13897.426 -13897.426 -14029.934 -14029.934 256.34571 256.34571 47906.401 47906.401 -698.77588 -698.77588 Loop time of 63.2576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.572 hours/ns, 15.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.266 | 62.266 | 62.266 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19829 | 0.19829 | 0.19829 | 0.0 | 0.31 Output | 0.00017975 | 0.00017975 | 0.00017975 | 0.0 | 0.00 Modify | 0.68965 | 0.68965 | 0.68965 | 0.0 | 1.09 Other | | 0.1034 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680824.0 ave 680824 max 680824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680824 Ave neighs/atom = 170.20600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914909485705, Press = -0.933313374378637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13897.426 -13897.426 -14029.934 -14029.934 256.34571 256.34571 47906.401 47906.401 -698.77588 -698.77588 11000 -13898.166 -13898.166 -14028.624 -14028.624 252.37862 252.37862 47859.061 47859.061 773.25105 773.25105 Loop time of 64.1266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.813 hours/ns, 15.594 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.114 | 63.114 | 63.114 | 0.0 | 98Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19615 | 0.19615 | 0.19615 | 0.0 | 0.31 Output | 0.00017543 | 0.00017543 | 0.00017543 | 0.0 | 0.00 Modify | 0.68895 | 0.68895 | 0.68895 | 0.0 | 1.09 Other | | 0.1024 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677426.0 ave 677426 max 677426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677426 Ave neighs/atom = 169.35650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.680478672852, Press = -2.16901094249165 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13855.859 -13855.859 -14005.516 -14005.516 289.5221 289.5221 48009.008 48009.008 -284.02064 -284.02064 12000 -13858.453 -13858.453 -14007.548 -14007.548 288.43459 288.43459 47926.731 47926.731 1705.8702 1705.8702 Loop time of 64.0484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.791 hours/ns, 15.613 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.019 | 63.019 | 63.019 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20265 | 0.20265 | 0.20265 | 0.0 | 0.32 Output | 0.00022657 | 0.00022657 | 0.00022657 | 0.0 | 0.00 Modify | 0.7219 | 0.7219 | 0.7219 | 0.0 | 1.13 Other | | 0.1041 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 675904.0 ave 675904 max 675904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675904 Ave neighs/atom = 168.97600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683743050207, Press = -0.152678211965444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13858.453 -13858.453 -14007.548 -14007.548 288.43459 288.43459 47926.731 47926.731 1705.8702 1705.8702 13000 -13853.467 -13853.467 -14003.791 -14003.791 290.81232 290.81232 48045.012 48045.012 -1162.2798 -1162.2798 Loop time of 63.44 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.622 hours/ns, 15.763 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.436 | 62.436 | 62.436 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19815 | 0.19815 | 0.19815 | 0.0 | 0.31 Output | 0.0001829 | 0.0001829 | 0.0001829 | 0.0 | 0.00 Modify | 0.70268 | 0.70268 | 0.70268 | 0.0 | 1.11 Other | | 0.1031 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677246.0 ave 677246 max 677246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677246 Ave neighs/atom = 169.31150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.656957214128, Press = -5.93698949926583 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13853.467 -13853.467 -14003.791 -14003.791 290.81232 290.81232 48045.012 48045.012 -1162.2798 -1162.2798 14000 -13859.85 -13859.85 -14011.517 -14011.517 293.40933 293.40933 47960.658 47960.658 292.46246 292.46246 Loop time of 63.6028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.667 hours/ns, 15.723 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.596 | 62.596 | 62.596 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1995 | 0.1995 | 0.1995 | 0.0 | 0.31 Output | 0.00021206 | 0.00021206 | 0.00021206 | 0.0 | 0.00 Modify | 0.70365 | 0.70365 | 0.70365 | 0.0 | 1.11 Other | | 0.103 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 675546.0 ave 675546 max 675546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675546 Ave neighs/atom = 168.88650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.729419745817, Press = 1.97652756012 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metass v_P_metal 14000 -13875.67 -13875.67 -14018.077 -14018.077 275.49458 275.49458 47967.262 47967.262 -786.86323 -786.86323 15000 -13875.196 -13875.196 -14017.403 -14017.403 275.10838 275.10838 47914.234 47914.234 739.46925 739.46925 Loop time of 63.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.709 hours/ns, 15.686 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.738 | 62.738 | 62.738 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2014 | 0.2014 | 0.2014 | 0.0 | 0.32 Output | 0.00017696 | 0.00017696 | 0.00017696 | 0.0 | 0.00 Modify | 0.70753 | 0.70753 | 0.70753 | 0.0 | 1.11 Other | | 0.1047 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678722.0 ave 678722 max 678722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678722 Ave neighs/atom = 169.68050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.112776189256, Press = 5.00363799611208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13875.196 -13875.196 -14017.403 -14017.403 275.10838 275.10838 47914.234 47914.234 739.46925 739.46925 16000 -13880.547 -13880.547 -14019.266 -14019.266 268.36172 268.36172 47952.005 47952.005 -625.39875 -625.39875 Loop time of 63.6723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.687 hours/ns, 15.705 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.666 | 62.666 | 62.666 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19943 | 0.19943 | 0.19943 | 0.0 | 0.31 Output | 0.00017593 | 0.00017593 | 0.00017593 | 0.0 | 0.00 Modify | 0.70281 | 0.70281 | 0.70281 | 0.0 | 1.10 Other | | 0.1041 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679636.0 ave 679636 max 679636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679636 Ave neighs/atom = 169.90900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.145444426883, Press = -1.86842951904357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13880.547 -13880.547 -14019.266 -14019.266 268.36172 268.36172 47952.005 47952.005 -625.39875 -625.39875 17000 -13880.631 -13880.631 -14017.132 -14017.132 264.07046 264.07046 47982.824 47982.824 -1327.3312 -1327.3312 Loop time of 63.3238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.590 hours/ns, 15.792 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.327 | 62.327 | 62.327 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19846 | 0.19846 | 0.19846 | 0.0 | 0.31 Output | 0.00017581 | 0.00017581 | 0.00017581 | 0.0 | 0.00 Modify | 0.69494 | 0.69494 | 0.69494 | 0.0 | 1.10 Other | | 0.1036 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679266.0 ave 679266 max 679266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679266 Ave neighs/atom = 169.81650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.133209481627, Press = 5.36782114494974 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13880.631 -13880.631 -14017.132 -14017.132 264.07046 264.07046 47982.824 47982.824 -1327.3312 -1327.3312 18000 -13876.417 -13876.417 -14019.589 -14019.589 276.9762 276.9762 47882.304 47882.304 1386.4563 1386.4563 Loop time of 63.0722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.520 hours/ns, 15.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.072 | 62.072 | 62.072 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19724 | 0.19724 | 0.19724 | 0.0 | 0.31 Output | 0.00022726 | 0.00022726 | 0.00022726 | 0.0 | 0.00 Modify | 0.69797 | 0.69797 | 0.69797 | 0.0 | 1.11 Other | | 0.1046 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677894.0 ave 677894 max 677894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677894 Ave neighs/atom = 169.47350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.085494232216, Press = 3.60790122808406 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13876.417 -13876.417 -14019.589 -14019.589 276.9762 276.9762 47882.304 47882.304 1386.4563 1386.4563 19000 -13875.285 -13875.285 -14017.708 -14017.708 275.52833 275.52833 47938.977 47938.977 -40.717484 -40.717484 Loop time of 63.894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.748 hours/ns, 15.651 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.883 | 62.883 | 62.883 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19985 | 0.19985 | 0.19985 | 0.0 | 0.31 Output | 0.00017602 | 0.00017602 | 0.00017602 | 0.0 | 0.00 Modify | 0.70647 | 0.70647 | 0.70647 | 0.0 | 1.11 Other | | 0.1043 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679872.0 ave 679872 max 679872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679872 Ave neighs/atom = 169.96800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.963552790029, Press = 1.44220129224103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13875.285 -13875.285 -14017.708 -14017.708 275.52833 275.52833 47938.977 47938.977 -40.717484 -40.717484 20000 -13879.645 -13879.645 -14020.097 -14020.097 271.7143 271.7143 47900.462 47900.462 792.26169 792.26169 Loop time of 62.9307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.373 ns/day, 17.481 hours/ns, 15.891 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.937 | 61.937 | 61.937 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19775 | 0.19775 | 0.19775 | 0.0 | 0.31 Output | 0.00017594 | 0.00017594 | 0.00017594 | 0.0 | 0.00 Modify | 0.69124 | 0.69124 | 0.69124 | 0.0 | 1.10 Other | | 0.1041 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678298.0 ave 678298 max 678298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678298 Ave neighs/atom = 169.57450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941473439363, Press = 1.74752252217073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13879.645 -13879.645 -14020.097 -14020.097 271.7143 271.7143 47900.462 47900.462 792.26169 792.26169 21000 -13873.945 -13873.945 -14017.009 -14017.009 276.76763 276.76763 47967.219 47967.219 -751.35662 -751.35662 Loop time of 63.2931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.581 hours/ns, 15.800 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.293 | 62.293 | 62.293 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19819 | 0.19819 | 0.19819 | 0.0 | 0.31 Output | 0.00017836 | 0.00017836 | 0.00017836 | 0.0 | 0.00 Modify | 0.6977 | 0.6977 | 0.6977 | 0.0 | 1.10 Other | | 0.1038 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679942.0 ave 679942 max 679942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679942 Ave neighs/atom = 169.98550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94039787817, Press = -0.381241261220914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13873.945 -13873.945 -14017.009 -14017.009 276.76763 276.76763 47967.219 47967.219 -751.35662 -751.35662 22000 -13876.771 -13876.771 -14017.901 -14017.901 273.02615 273.02615 47992.946 47992.946 -1495.1819 -1495.1819 Loop time of 62.5263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.368 hours/ns, 15.993 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.548 | 61.548 | 61.548 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19499 | 0.19499 | 0.19499 | 0.0 | 0.31 Output | 0.00017983 | 0.00017983 | 0.00017983 | 0.0 | 0.00 Modify | 0.68007 | 0.68007 | 0.68007 | 0.0 | 1.09 Other | | 0.1036 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678316.0 ave 678316 max 678316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678316 Ave neighs/atom = 169.57900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.073098008102, Press = 4.97206641126641 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13876.771 -13876.771 -14017.901 -14017.901 273.02615 273.02615 47992.946 47992.946 -1495.1819 -1495.1819 23000 -13870.643 -13870.643 -14014.743 -14014.743 278.77112 278.77112 47890.617 47890.617 1775.2158 1775.2158 Loop time of 62.7513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.431 hours/ns, 15.936 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.766 | 61.766 | 61.766 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19611 | 0.19611 | 0.19611 | 0.0 | 0.31 Output | 0.00017814 | 0.00017814 | 0.00017814 | 0.0 | 0.00 Modify | 0.68627 | 0.68627 | 0.68627 | 0.0 | 1.09 Other | | 0.1031 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677962.0 ave 677962 max 677962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677962 Ave neighs/atom = 169.49050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.100449897731, Press = 3.34318378784462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13870.643 -13870.643 -14014.743 -14014.743 278.77112 278.77112 47890.617 47890.617 1775.2158 1775.2158 24000 -13877.92 -13877.92 -14017.352 -14017.352 269.73962 269.73962 47923.295 47923.295 459.21801 459.21801 Loop time of 62.5531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.381 ns/day, 17.376 hours/ns, 15.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.57 | 61.57 | 61.57 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19517 | 0.19517 | 0.19517 | 0.0 | 0.31 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.68444 | 0.68444 | 0.68444 | 0.0 | 1.09 Other | | 0.1033 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679388.0 ave 679388 max 679388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679388 Ave neighs/atom = 169.84700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186229810549, Press = 0.592796619341729 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13877.92 -13877.92 -14017.352 -14017.352 269.73962 269.73962 47923.295 47923.295 459.21801 459.21801 25000 -13874.345 -13874.345 -14017.724 -14017.724 277.37673 277.37673 47977.971 47977.971 -1127.6827 -1127.6827 Loop time of 63.0242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.507 hours/ns, 15.867 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.033 | 62.033 | 62.033 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19721 | 0.19721 | 0.19721 | 0.0 | 0.31 Output | 0.00018392 | 0.00018392 | 0.00018392 | 0.0 | 0.00 Modify | 0.68977 | 0.68977 | 0.68977 | 0.0 | 1.09 Other | | 0.1045 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679142.0 ave 679142 max 679142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679142 Ave neighs/atom = 169.78550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.260783057502, Press = 0.680598870333784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13874.345 -13874.345 -14017.724 -14017.724 277.37673 277.37673 47977.971 47977.971 -1127.6827 -1127.6827 26000 -13874.841 -13874.841 -14018.55 -14018.55 278.01443 278.01443 47926.382 47926.382 261.85826 261.85826 Loop time of 63.8418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.734 hours/ns, 15.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.823 | 62.823 | 62.823 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20254 | 0.20254 | 0.20254 | 0.0 | 0.32 Output | 0.00017957 | 0.00017957 | 0.00017957 | 0.0 | 0.00 Modify | 0.71112 | 0.71112 | 0.71112 | 0.0 | 1.11 Other | | 0.1045 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678194.0 ave 678194 max 678194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678194 Ave neighs/atom = 169.54850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.227924858064, Press = 2.39446706919368 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13874.841 -13874.841 -14018.55 -14018.55 278.01443 278.01443 47926.382 47926.382 261.85826 261.85826 27000 -13880.258 -13880.258 -14022.558 -14022.558 275.28956 275.28956 47882.586 47882.586 1100.8701 1100.8701 Loop time of 63.5541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.654 hours/ns, 15.735 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.548 | 62.548 | 62.548 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19887 | 0.19887 | 0.19887 | 0.0 | 0.31 Output | 0.00018118 | 0.00018118 | 0.00018118 | 0.0 | 0.00 Modify | 0.70243 | 0.70243 | 0.70243 | 0.0 | 1.11 Other | | 0.1044 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679132.0 ave 679132 max 679132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679132 Ave neighs/atom = 169.78300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177517511788, Press = 0.386513653484452 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13880.258 -13880.258 -14022.558 -14022.558 275.28956 275.28956 47882.586 47882.586 1100.8701 1100.8701 28000 -13875.376 -13875.376 -14017.776 -14017.776 275.48264 275.48264 47986.22 47986.22 -1325.8274 -1325.8274 Loop time of 63.5649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.657 hours/ns, 15.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.558 | 62.558 | 62.558 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20022 | 0.20022 | 0.20022 | 0.0 | 0.31 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.70253 | 0.70253 | 0.70253 | 0.0 | 1.11 Other | | 0.1038 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680600.0 ave 680600 max 680600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680600 Ave neighs/atom = 170.15000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.135239834808, Press = -0.716728269344241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13875.376 -13875.376 -14017.776 -14017.776 275.48264 275.48264 47986.22 47986.22 -1325.8274 -1325.8274 29000 -13878.821 -13878.821 -14018.949 -14018.949 271.08721 271.08721 47956.86 47956.86 -715.40259 -715.40259 Loop time of 63.5732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.659 hours/ns, 15.730 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.567 | 62.567 | 62.567 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19895 | 0.19895 | 0.19895 | 0.0 | 0.31 Output | 0.00017908 | 0.00017908 | 0.00017908 | 0.0 | 0.00 Modify | 0.70267 | 0.70267 | 0.70267 | 0.0 | 1.11 Other | | 0.1043 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677834.0 ave 677834 max 677834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677834 Ave neighs/atom = 169.45850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.111771837693, Press = 2.70065922241762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 age size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13816.401 -13816.401 -13986.364 -13986.364 328.8041 328.8041 48136.065 48136.065 -1280.6511 -1280.6511 30000 -13817.233 -13817.233 -13988.014 -13988.014 330.38714 330.38714 48106.895 48106.895 -536.59071 -536.59071 Loop time of 62.9559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.372 ns/day, 17.488 hours/ns, 15.884 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.959 | 61.959 | 61.959 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19613 | 0.19613 | 0.19613 | 0.0 | 0.31 Output | 0.00022437 | 0.00022437 | 0.00022437 | 0.0 | 0.00 Modify | 0.6973 | 0.6973 | 0.6973 | 0.0 | 1.11 Other | | 0.1038 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671326.0 ave 671326 max 671326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671326 Ave neighs/atom = 167.83150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.217611632481, Press = -3.06045325780534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13817.233 -13817.233 -13988.014 -13988.014 330.38714 330.38714 48106.895 48106.895 -536.59071 -536.59071 31000 -13815.821 -13815.821 -13986.978 -13986.978 331.11468 331.11468 48084.552 48084.552 292.3432 292.3432 Loop time of 62.686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.378 ns/day, 17.413 hours/ns, 15.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.702 | 61.702 | 61.702 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19521 | 0.19521 | 0.19521 | 0.0 | 0.31 Output | 0.00017726 | 0.00017726 | 0.00017726 | 0.0 | 0.00 Modify | 0.68539 | 0.68539 | 0.68539 | 0.0 | 1.09 Other | | 0.1032 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672094.0 ave 672094 max 672094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672094 Ave neighs/atom = 168.02350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.192316407618, Press = -2.8280258951399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13815.821 -13815.821 -13986.978 -13986.978 331.11468 331.11468 48084.552 48084.552 292.3432 292.3432 32000 -13806.782 -13806.782 -13982.117 -13982.117 339.19588 339.19588 48081.127 48081.127 1015.3104 1015.3104 Loop time of 62.9132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.373 ns/day, 17.476 hours/ns, 15.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.916 | 61.916 | 61.916 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1963 | 0.1963 | 0.1963 | 0.0 | 0.31 Output | 0.00018018 | 0.00018018 | 0.00018018 | 0.0 | 0.00 Modify | 0.69572 | 0.69572 | 0.69572 | 0.0 | 1.11 Other | | 0.1047 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671684.0 ave 671684 max 671684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671684 Ave neighs/atom = 167.92100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.214148753698, Press = -2.12502553848215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13806.782 -13806.782 -13982.117 -13982.117 339.19588 339.19588 48081.127 48081.127 1015.3104 1015.3104 33000 -13814.841 -13814.841 -13985.127 -13985.127 329.42982 329.42982 47999.114 47999.114 3012.2466 3012.2466 Loop time of 62.7349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.426 hours/ns, 15.940 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.738 | 61.738 | 61.738 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19809 | 0.19809 | 0.19809 | 0.0 | 0.32 Output | 0.0001787 | 0.0001787 | 0.0001787 | 0.0 | 0.00 Modify | 0.69449 | 0.69449 | 0.69449 | 0.0 | 1.11 Other | | 0.1044 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671890.0 ave 671890 max 671890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671890 Ave neighs/atom = 167.97250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.289595776687, Press = -0.225557425304212 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13814.841 -13814.841 -13985.127 -13985.127 329.42982 329.42982 47999.114 47999.114 3012.2466 3012.2466 34000 -13807.124 -13807.124 -13982.237 -13982.237 338.76885 338.76885 48089.113 48089.113 830.65352 830.65352 Loop time of 63.4538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.626 hours/ns, 15.760 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.453 | 62.453 | 62.453 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19759 | 0.19759 | 0.19759 | 0.0 | 0.31 Output | 0.00017823 | 0.00017823 | 0.00017823 | 0.0 | 0.00 Modify | 0.69966 | 0.69966 | 0.69966 | 0.0 | 1.10 Other | | 0.1037 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673720.0 ave 673720 max 673720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673720 Ave neighs/atom = 168.43000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.322832949158, Press = 0.480377763709495 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13807.124 -13807.124 -13982.237 -13982.237 338.76885 338.76885 48089.113 48089.113 830.65352 830.65352 35000 -13814.723 -13814.723 -13986.845 -13986.845 332.98126 332.98126 48119.058 48119.058 -645.48598 -645.48598 Loop time of 62.5217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.367 hours/ns, 15.994 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.537 | 61.537 | 61.537 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19654 | 0.19654 | 0.19654 | 0.0 | 0.31 Output | 0.00018064 | 0.00018064 | 0.00018064 | 0.0 | 0.00 Modify | 0.68456 | 0.68456 | 0.68456 | 0.0 | 1.09 Other | | 0.1032 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671790.0 ave 671790 max 671790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671790 Ave neighs/atom = 167.94750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331584106183, Press = -0.326954275840027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13814.723 -13814.723 -13986.845 -13986.845 332.98126 332.98126 48119.058 48119.058 -645.48598 -645.48598 36000 -13812.18 -13812.18 -13984.166 -13984.166 332.71797 332.71797 48118.132 48118.132 -276.6464 -276.6464 Loop time of 62.5114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.364 hours/ns, 15.997 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.526 | 61.526 | 61.526 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19698 | 0.19698 | 0.19698 | 0.0 | 0.32 Output | 0.00017132 | 0.00017132 | 0.00017132 | 0.0 | 0.00 Modify | 0.68574 | 0.68574 | 0.68574 | 0.0 | 1.10 Other | | 0.1025 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672028.0 ave 672028 max 672028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672028 Ave neighs/atom = 168.00700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.312311586516, Press = -1.04573988774555 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13812.18 -13812.18 -13984.166 -13984.166 332.71797 332.71797 48118.132 48118.132 -276.6464 -276.6464 37000 -13815.822 -13815.822 -13985.583 -13985.583 328.4141 328.4141 48130.775 48130.775 -999.72014 -999.72014 Loop time of 62.2415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.289 hours/ns, 16.066 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.259 | 61.259 | 61.259 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19563 | 0.19563 | 0.19563 | 0.0 | 0.31 Output | 0.00051568 | 0.00051568 | 0.00051568 | 0.0 | 0.00 Modify | 0.68335 | 0.68335 | 0.68335 | 0.0 | 1.10 Other | | 0.1035 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671090.0 ave 671090 max 671090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671090 Ave neighs/atom = 167.77250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.275753778061, Press = -0.663098456252427 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13815.822 -13815.822 -13985.583 -13985.583 328.4141 328.4141 48130.775 48130.775 -999.72014 -999.72014 38000 -13811.924 -13811.924 -13984.1 -13984.1 333.08513 333.08513 48152.389 48152.389 -1222.4394 -1222.4394 Loop time of 62.1506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.390 ns/day, 17.264 hours/ns, 16.090 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.175 | 61.175 | 61.175 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19411 | 0.19411 | 0.19411 | 0.0 | 0.31 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.67863 | 0.67863 | 0.67863 | 0.0 | 1.09 Other | | 0.1027 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671394.0 ave 671394 max 671394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671394 Ave neighs/atom = 167.84850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.225543846139, Press = -1.72353045637603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13811.924 -13811.924 -13984.1 -13984.1 333.08513 333.08513 48152.389 48152.389 -1222.4394 -1222.4394 39000 -13811.977 -13811.977 -13983.673 -13983.673 332.15784 332.15784 48149.067 48149.067 -1111.311 -1111.311 Loop time of 61.8204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.172 hours/ns, 16.176 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.845 | 60.845 | 60.845 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19465 | 0.19465 | 0.19465 | 0.0 | 0.31 Output | 0.00017899 | 0.00017899 | 0.00017899 | 0.0 | 0.00 Modify | 0.67631 | 0.67631 | 0.67631 | 0.0 | 1.09 Other | | 0.1038 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670526.0 ave 670526 max 670526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670526 Ave neighs/atom = 167.63150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.26885807337, Press = -2.1695321933622 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13811.977 -13811.977 -13983.673 -13983.673 332.15784 332.15784 48149.067 48149.067 -1111.311 -1111.311 40000 -13811.594 -13811.594 -13982.496 -13982.496 330.62126 330.62126 48091.253 48091.253 624.23918 624.23918 Loop time of 63.5291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.519 | 62.519 | 62.519 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19967 | 0.19967 | 0.19967 | 0.0 | 0.31 Output | 0.00017735 | 0.00017735 | 0.00017735 | 0.0 | 0.00 Modify | 0.70567 | 0.70567 | 0.70567 | 0.0 | 1.11 Other | | 0.1042 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670448.0 ave 670448 max 670448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670448 Ave neighs/atom = 167.61200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.253513798553, Press = -2.58666695440729 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13811.594 -13811.594 -13982.496 -13982.496 330.62126 330.62126 48091.253 48091.253 624.23918 624.23918 41000 -13817.629 -13817.629 -13987.293 -13987.293 328.22663 328.22663 48010.544 48010.544 2261.4505 2261.4505 Loop time of 62.9318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.373 ns/day, 17.481 hours/ns, 15.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.935 | 61.935 | 61.935 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19804 | 0.19804 | 0.19804 | 0.0 | 0.31 Output | 0.00021788 | 0.00021788 | 0.00021788 | 0.0 | 0.00 Modify | 0.69458 | 0.69458 | 0.69458 | 0.0 | 1.10 Other | | 0.1036 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671714.0 ave 671714 max 671714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671714 Ave neighs/atom = 167.92850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.231218996915, Press = -1.4973178812651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13817.629 -13817.629 -13987.293 -13987.293 328.22663 328.22663 48010.544 48010.544 2261.4505 2261.4505 42000 -13810.525 -13810.525 -13982.99 -13982.99 333.64663 333.64663 48044.581 48044.581 1895.6293 1895.6293 Loop time of 61.7391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.150 hours/ns, 16.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.768 | 60.768 | 60.768 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19476 | 0.19476 | 0.19476 | 0.0 | 0.32 Output | 0.00017686 | 0.00017686 | 0.00017686 | 0.0 | 0.00 Modify | 0.67272 | 0.67272 | 0.67272 | 0.0 | 1.09 Other | | 0.1037 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673882.0 ave 673882 max 673882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673882 Ave neighs/atom = 168.47050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.214205455957, Press = -0.358159722054806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13810.525 -13810.525 -13982.99 -13982.99 333.64663 333.64663 48044.581 48044.581 1895.6293 1895.6293 43000 -13815.946 -13815.946 -13986.482 -13986.482 329.91348 329.91348 48062.199 48062.199 958.27867 958.27867 Loop time of 62.8113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.448 hours/ns, 15.921 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.82 | 61.82 | 61.82 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19739 | 0.19739 | 0.19739 | 0.0 | 0.31 Output | 0.00017423 | 0.00017423 | 0.00017423 | 0.0 | 0.00 Modify | 0.69092 | 0.69092 | 0.69092 | 0.0 | 1.10 Other | | 0.1033 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672762.0 ave 672762 max 672762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672762 Ave neighs/atom = 168.19050 Neighbor list builds = 0 Dangerous builds = 0 48100.843044873 LAMMPS calculation completed