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 = 2.4599767 2.4599767 2.4599767 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (24.599767 24.599767 24.599767) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (24.599767 24.599767 24.599767) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 14886.5127798101 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_677328661525_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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -25292.289 -25292.289 -25357.701 -25357.701 253.15 253.15 14886.513 14886.513 4693.3631 4693.3631 1000 -25227.618 -25227.618 -25291.886 -25291.886 248.72378 248.72378 14955.477 14955.477 -9531.4221 -9531.4221 Loop time of 340.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.569 hours/ns, 2.937 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 | 339.83 | 339.83 | 339.83 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16707 | 0.16707 | 0.16707 | 0.0 | 0.05 Output | 0.00019935 | 0.00019935 | 0.00019935 | 0.0 | 0.00 Modify | 0.37739 | 0.37739 | 0.37739 | 0.0 | 0.11 Other | | 0.07007 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 516000.0 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258.00000 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -25227.618 -25227.618 -25291.886 -25291.886 248.72378 248.72378 14955.477 14955.477 -9531.4221 -9531.4221 2000 -25224.211 -25224.211 -25292.047 -25292.047 262.5311 262.5311 14948.19 14948.19 -5652.9022 -5652.9022 Loop time of 341.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.727 hours/ns, 2.932 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 | 340.4 | 340.4 | 340.4 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16387 | 0.16387 | 0.16387 | 0.0 | 0.05 Output | 0.0001939 | 0.0001939 | 0.0001939 | 0.0 | 0.00 Modify | 0.38023 | 0.38023 | 0.38023 | 0.0 | 0.11 Other | | 0.07092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515980.0 ave 515980 max 515980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515980 Ave neighs/atom = 257.99000 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -25224.211 -25224.211 -25292.047 -25292.047 262.5311 262.5311 14948.19 14948.19 -5652.9022 -5652.9022 3000 -25228.712 -25228.712 -25291.785 -25291.785 244.09982 244.09982 14938.477 14938.477 -1232.4221 -1232.4221 Loop time of 341.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.958 hours/ns, 2.925 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 | 341.23 | 341.23 | 341.23 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16574 | 0.16574 | 0.16574 | 0.0 | 0.05 Output | 0.00024134 | 0.00024134 | 0.00024134 | 0.0 | 0.00 Modify | 0.38202 | 0.38202 | 0.38202 | 0.0 | 0.11 Other | | 0.07108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515980.0 ave 515980 max 515980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515980 Ave neighs/atom = 257.99000 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -25228.712 -25228.712 -25291.785 -25291.785 244.09982 244.09982 14938.477 14938.477 -1232.4221 -1232.4221 4000 -25224.445 -25224.445 -25290.57 -25290.57 255.91154 255.91154 14934.199 14934.199 1384.6579 1384.6579 Loop time of 337.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.626 hours/ns, 2.967 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 | 336.45 | 336.45 | 336.45 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.05 Output | 0.00018865 | 0.00018865 | 0.00018865 | 0.0 | 0.00 Modify | 0.36846 | 0.36846 | 0.36846 | 0.0 | 0.11 Other | | 0.0707 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515978.0 ave 515978 max 515978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515978 Ave neighs/atom = 257.98900 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -25224.445 -25224.445 -25290.57 -25290.57 255.91154 255.91154 14934.199 14934.199 1384.6579 1384.6579 5000 -25227.947 -25227.947 -25291.975 -25291.975 247.79461 247.79461 14915.502 14915.502 9715.6329 9715.6329 Loop time of 339.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.198 hours/ns, 2.949 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 | 338.5 | 338.5 | 338.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.163 | 0.163 | 0.163 | 0.0 | 0.05 Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.00 Modify | 0.37911 | 0.37911 | 0.37911 | 0.0 | 0.11 Other | | 0.07105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515988.0 ave 515988 max 515988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515988 Ave neighs/atom = 257.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 248.731988477222, Press = 804.547155270162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -25227.947 -25227.947 -25291.975 -25291.975 247.79461 247.79461 14915.502 14915.502 9715.6329 9715.6329 6000 -25228.026 -25228.026 -25290.556 -25290.556 241.99688 241.99688 14920.74 14920.74 7517.0677 7517.0677 Loop time of 337.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.781 hours/ns, 2.962 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 | 336.99 | 336.99 | 336.99 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16215 | 0.16215 | 0.16215 | 0.0 | 0.05 Output | 0.0001536 | 0.0001536 | 0.0001536 | 0.0 | 0.00 Modify | 0.3917 | 0.3917 | 0.3917 | 0.0 | 0.12 Other | | 0.07029 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515992.0 ave 515992 max 515992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515992 Ave neighs/atom = 257.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.496785660434, Press = 42.2322624267796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -25228.026 -25228.026 -25290.556 -25290.556 241.99688 241.99688 14920.74 14920.74 7517.0677 7517.0677 7000 -25226.069 -25226.069 -25291.256 -25291.256 252.27829 252.27829 14933.847 14933.847 1171.6136 1171.6136 Loop time of 338.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 93.984 hours/ns, 2.956 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 | 337.72 | 337.72 | 337.72 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.161 | 0.161 | 0.161 | 0.0 | 0.05 Output | 0.00020396 | 0.00020396 | 0.00020396 | 0.0 | 0.00 Modify | 0.38757 | 0.38757 | 0.38757 | 0.0 | 0.11 Other | | 0.06987 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515990.0 ave 515990 max 515990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515990 Ave neighs/atom = 257.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.519102936254, Press = -10.9535649680931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -25226.069 -25226.069 -25291.256 -25291.256 252.27829 252.27829 14933.847 14933.847 1171.6136 1171.6136 8000 -25230.192 -25230.192 -25294.489 -25294.489 248.83764 248.83764 14941.236 14941.236 -2826.6103 -2826.6103 Loop time of 341.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.865 hours/ns, 2.928 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 | 340.88 | 340.88 | 340.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.05 Output | 0.00015771 | 0.00015771 | 0.00015771 | 0.0 | 0.00 Modify | 0.40105 | 0.40105 | 0.40105 | 0.0 | 0.12 Other | | 0.07134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515982.0 ave 515982 max 515982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515982 Ave neighs/atom = 257.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.410700580606, Press = 21.757536406887 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -25230.192 -25230.192 -25294.489 -25294.489 248.83764 248.83764 14941.236 14941.236 -2826.6103 -2826.6103 9000 -25224.627 -25224.627 -25289.669 -25289.669 251.71729 251.71729 14925.676 14925.676 5784.4303 5784.4303 Loop time of 341.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.783 hours/ns, 2.931 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 | 340.58 | 340.58 | 340.58 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16387 | 0.16387 | 0.16387 | 0.0 | 0.05 Output | 0.00015368 | 0.00015368 | 0.00015368 | 0.0 | 0.00 Modify | 0.40344 | 0.40344 | 0.40344 | 0.0 | 0.12 Other | | 0.0712 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515972.0 ave 515972 max 515972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515972 Ave neighs/atom = 257.98600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.320148876806, Press = 21.6067189846545 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -25224.627 -25224.627 -25289.669 -25289.669 251.71729 251.71729 14925.676 14925.676 5784.4303 5784.4303 10000 -25226.967 -25226.967 -25292.771 -25292.771 254.66719 254.66719 14929.736 14929.736 3224.6272 3224.6272 Loop time of 340.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.592 hours/ns, 2.937 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 | 339.9 | 339.9 | 339.9 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16459 | 0.16459 | 0.16459 | 0.0 | 0.05 Output | 0.00015413 | 0.00015413 | 0.00015413 | 0.0 | 0.00 Modify | 0.40036 | 0.40036 | 0.40036 | 0.0 | 0.12 Other | | 0.07092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515988.0 ave 515988 max 515988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515988 Ave neighs/atom = 257.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.680889995281, Press = -2.87832187787393 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -25226.967 -25226.967 -25292.771 -25292.771 254.66719 254.66719 14929.736 14929.736 3224.6272 3224.6272 11000 -25224.311 -25224.311 -25290.41 -25290.41 255.80751 255.80751 14937.677 14937.677 -148.43014 -148.43014 Loop time of 344.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.751 hours/ns, 2.901 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 | 344.05 | 344.05 | 344.05 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16796 | 0.16796 | 0.16796 | 0.0 | 0.05 Output | 0.00020797 | 0.00020797 | 0.00020797 | 0.0 | 0.00 Modify | 0.41279 | 0.41279 | 0.41279 | 0.0 | 0.12 Other | | 0.07216 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515982.0 ave 515982 max 515982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515982 Ave neighs/atom = 257.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.032870398407, Press = -5.11186859402522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -25224.311 -25224.311 -25290.41 -25290.41 255.80751 255.80751 14937.677 14937.677 -148.43014 -148.43014 12000 -25228.789 -25228.789 -25292.687 -25292.687 247.29286 247.29286 14944.949 14944.949 -4861.4159 -4861.4159 Loop time of 342.94 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.261 hours/ns, 2.916 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 | 342.3 | 342.3 | 342.3 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16651 | 0.16651 | 0.16651 | 0.0 | 0.05 Output | 0.00015368 | 0.00015368 | 0.00015368 | 0.0 | 0.00 Modify | 0.40439 | 0.40439 | 0.40439 | 0.0 | 0.12 Other | | 0.0713 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515976.0 ave 515976 max 515976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515976 Ave neighs/atom = 257.98800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.982049395164, Press = -2.67442111522541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -25228.789 -25228.789 -25292.687 -25292.687 247.29286 247.29286 14944.949 14944.949 -4861.4159 -4861.4159 13000 -25225.205 -25225.205 -25291.473 -25291.473 256.46344 256.46344 14944.231 14944.231 -4027.0981 -4027.0981 Loop time of 340.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.628 hours/ns, 2.935 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 | 340.02 | 340.02 | 340.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16432 | 0.16432 | 0.16432 | 0.0 | 0.05 Output | 0.00018632 | 0.00018632 | 0.00018632 | 0.0 | 0.00 Modify | 0.40121 | 0.40121 | 0.40121 | 0.0 | 0.12 Other | | 0.07158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515984.0 ave 515984 max 515984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515984 Ave neighs/atom = 257.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939080378668, Press = 1.84969047937462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -25225.205 -25225.205 -25291.473 -25291.473 256.46344 256.46344 14944.231 14944.231 -4027.0981 -4027.0981 14000 -25228.475 -25228.475 -25293.783 -25293.783 252.74979 252.74979 14941.271 14941.271 -3414.8935 -3414.8935 Loop time of 346.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.222 hours/ns, 2.887 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 | 345.75 | 345.75 | 345.75 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16752 | 0.16752 | 0.16752 | 0.0 | 0.05 Output | 0.00019013 | 0.00019013 | 0.00019013 | 0.0 | 0.00 Modify | 0.41342 | 0.41342 | 0.41342 | 0.0 | 0.12 Other | | 0.0717 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515986.0 ave 515986 max 515986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515986 Ave neighs/atom = 257.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.695826611644, Press = 2.02472130665936 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -25228.475 -25228.475 -25293.783 -25293.783 252.74979 252.74979 14941.271 14941.271 -3414.8935 -3414.8935 15000 -25226.787 -25226.787 -25291.494 -25291.494 250.4229 250.4229 14949.215 14949.215 -6660.6249 -6660.6249 Loop time of 345.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 96.030 hours/ns, 2.893 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 | 345.05 | 345.05 | 345.05 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16883 | 0.16883 | 0.16883 | 0.0 | 0.05 Output | 0.00015412 | 0.00015412 | 0.00015412 | 0.0 | 0.00 Modify | 0.4185 | 0.4185 | 0.4185 | 0.0 | 0.12 Other | | 0.07281 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515990.0 ave 515990 max 515990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515990 Ave neighs/atom = 257.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.656724796502, Press = -0.345744215690735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -25226.787 -25226.787 -25291.494 -25291.494 250.4229 250.4229 14949.215 14949.215 -6660.6249 -6660.6249 16000 -25224.296 -25224.296 -25291.503 -25291.503 260.09917 260.09917 14944.806 14944.806 -4442.2499 -4442.2499 Loop time of 349.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.082 hours/ns, 2.861 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 | 348.83 | 348.83 | 348.83 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16997 | 0.16997 | 0.16997 | 0.0 | 0.05 Output | 0.00015222 | 0.00015222 | 0.00015222 | 0.0 | 0.00 Modify | 0.41848 | 0.41848 | 0.41848 | 0.0 | 0.12 Other | | 0.0728 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515978.0 ave 515978 max 515978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515978 Ave neighs/atom = 257.98900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.637737647849, Press = 7.70686513504257 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -25224.296 -25224.296 -25291.503 -25291.503 260.09917 260.09917 14944.806 14944.806 -4442.2499 -4442.2499 17000 -25227.19 -25227.19 -25293.344 -25293.344 256.02009 256.02009 14934.727 14934.727 135.76209 135.76209 Loop time of 346.667 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.296 hours/ns, 2.885 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 | 346.02 | 346.02 | 346.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16701 | 0.16701 | 0.16701 | 0.0 | 0.05 Output | 0.00018748 | 0.00018748 | 0.00018748 | 0.0 | 0.00 Modify | 0.40987 | 0.40987 | 0.40987 | 0.0 | 0.12 Other | | 0.07215 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515988.0 ave 515988 max 515988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515988 Ave neighs/atom = 257.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.812855689438, Press = 3.86717670575011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -25227.19 -25227.19 -25293.344 -25293.344 256.02009 256.02009 14934.727 14934.727 135.76209 135.76209 18000 -25227.991 -25227.991 -25292.586 -25292.586 249.9881 249.9881 14932.212 14932.212 1330.0883 1330.0883 Loop time of 348.259 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.739 hours/ns, 2.871 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 | 347.6 | 347.6 | 347.6 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16947 | 0.16947 | 0.16947 | 0.0 | 0.05 Output | 0.00014575 | 0.00014575 | 0.00014575 | 0.0 | 0.00 Modify | 0.41802 | 0.41802 | 0.41802 | 0.0 | 0.12 Other | | 0.07195 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515988.0 ave 515988 max 515988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515988 Ave neighs/atom = 257.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.86798500821, Press = 3.5013313071588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -25227.991 -25227.991 -25292.586 -25292.586 249.9881 249.9881 14932.212 14932.212 1330.0883 1330.0883 19000 -25226.1 -25226.1 -25292.8 -25292.8 258.13554 258.13554 14930.695 14930.695 2171.4143 2171.4143 Loop time of 347.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.470 hours/ns, 2.879 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 | 346.64 | 346.64 | 346.64 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16806 | 0.16806 | 0.16806 | 0.0 | 0.05 Output | 0.00015342 | 0.00015342 | 0.00015342 | 0.0 | 0.00 Modify | 0.41102 | 0.41102 | 0.41102 | 0.0 | 0.12 Other | | 0.07175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515982.0 ave 515982 max 515982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515982 Ave neighs/atom = 257.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.730209828339, Press = 0.715786495590206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -25226.1 -25226.1 -25292.8 -25292.8 258.13554 258.13554 14930.695 14930.695 2171.4143 2171.4143 20000 -25227.073 -25227.073 -25291.773 -25291.773 250.39638 250.39638 14931.56 14931.56 2050.7631 2050.7631 Loop time of 347.591 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.553 hours/ns, 2.877 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 | 346.93 | 346.93 | 346.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16965 | 0.16965 | 0.16965 | 0.0 | 0.05 Output | 0.00019523 | 0.00019523 | 0.00019523 | 0.0 | 0.00 Modify | 0.4196 | 0.4196 | 0.4196 | 0.0 | 0.12 Other | | 0.07219 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515990.0 ave 515990 max 515990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515990 Ave neighs/atom = 257.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.755033533879, Press = 0.952731382156402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -25227.073 -25227.073 -25291.773 -25291.773 250.39638 250.39638 14931.56 14931.56 2050.7631 2050.7631 21000 -25223.004 -25223.004 -25290.399 -25290.399 260.82895 260.82895 14929.196 14929.196 3928.8533 3928.8533 Loop time of 344.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.652 hours/ns, 2.904 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 | 343.69 | 343.69 | 343.69 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16816 | 0.16816 | 0.16816 | 0.0 | 0.05 Output | 0.00015397 | 0.00015397 | 0.00015397 | 0.0 | 0.00 Modify | 0.41318 | 0.41318 | 0.41318 | 0.0 | 0.12 Other | | 0.07219 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515980.0 ave 515980 max 515980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515980 Ave neighs/atom = 257.99000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.89032529946, Press = -2.51854130325079 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -25223.004 -25223.004 -25290.399 -25290.399 260.82895 260.82895 14929.196 14929.196 3928.8533 3928.8533 22000 -25226.001 -25226.001 -25291.927 -25291.927 255.13972 255.13972 14939.721 14939.721 -1925.48 -1925.48 Loop time of 346.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 96.115 hours/ns, 2.890 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 | 345.36 | 345.36 | 345.36 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16849 | 0.16849 | 0.16849 | 0.0 | 0.05 Output | 0.00023254 | 0.00023254 | 0.00023254 | 0.0 | 0.00 Modify | 0.41346 | 0.41346 | 0.41346 | 0.0 | 0.12 Other | | 0.0716 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515966.0 ave 515966 max 515966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515966 Ave neighs/atom = 257.98300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930315024232, Press = -5.03778763236572 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -25226.001 -25226.001 -25291.927 -25291.927 255.13972 255.13972 14939.721 14939.721 -1925.48 -1925.48 23000 -25226.116 -25226.116 -25291.571 -25291.571 253.31503 253.31503 14946.713 14946.713 -5647.0157 -5647.0157 Loop time of 343.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.339 hours/ns, 2.914 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 | 342.58 | 342.58 | 342.58 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16562 | 0.16562 | 0.16562 | 0.0 | 0.05 Output | 0.00015508 | 0.00015508 | 0.00015508 | 0.0 | 0.00 Modify | 0.40546 | 0.40546 | 0.40546 | 0.0 | 0.12 Other | | 0.07171 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515976.0 ave 515976 max 515976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515976 Ave neighs/atom = 257.98800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.865654322216, Press = 0.0574027740584176 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -25226.116 -25226.116 -25291.571 -25291.571 253.31503 253.31503 14946.713 14946.713 -5647.0157 -5647.0157 24000 -25222.044 -25222.044 -25290.892 -25290.892 266.44681 266.44681 14941.952 14941.952 -2856.5567 -2856.5567 Loop time of 344.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.614 hours/ns, 2.905 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 | 343.57 | 343.57 | 343.57 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.05 Output | 0.00015606 | 0.00015606 | 0.00015606 | 0.0 | 0.00 Modify | 0.40569 | 0.40569 | 0.40569 | 0.0 | 0.12 Other | | 0.07207 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515982.0 ave 515982 max 515982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515982 Ave neighs/atom = 257.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902594788376, Press = 3.21515472082605 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -25222.044 -25222.044 -25290.892 -25290.892 266.44681 266.44681 14941.952 14941.952 -2856.5567 -2856.5567 25000 -25226.608 -25226.608 -25292.259 -25292.259 254.07296 254.07296 14939.182 14939.182 -2216.8613 -2216.8613 Loop time of 346.039 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 96.122 hours/ns, 2.890 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 | 345.39 | 345.39 | 345.39 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16806 | 0.16806 | 0.16806 | 0.0 | 0.05 Output | 0.00015638 | 0.00015638 | 0.00015638 | 0.0 | 0.00 Modify | 0.41293 | 0.41293 | 0.41293 | 0.0 | 0.12 Other | | 0.07153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515990.0 ave 515990 max 515990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515990 Ave neighs/atom = 257.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.034233101846, Press = 4.33481989647776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -25226.608 -25226.608 -25292.259 -25292.259 254.07296 254.07296 14939.182 14939.182 -2216.8613 -2216.8613 26000 -25225.426 -25225.426 -25292.826 -25292.826 260.84495 260.84495 14932.339 14932.339 936.69863 936.69863 Loop time of 345.838 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 96.066 hours/ns, 2.892 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 | 345.19 | 345.19 | 345.19 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16726 | 0.16726 | 0.16726 | 0.0 | 0.05 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.40982 | 0.40982 | 0.40982 | 0.0 | 0.12 Other | | 0.07134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515986.0 ave 515986 max 515986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515986 Ave neighs/atom = 257.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028466774297, Press = 3.1273587814143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -25225.426 -25225.426 -25292.826 -25292.826 260.84495 260.84495 14932.339 14932.339 936.69863 936.69863 27000 -25228.952 -25228.952 -25293.956 -25293.956 251.57093 251.57093 14938.271 14938.271 -2197.523 -2197.523 Loop time of 346.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.271 hours/ns, 2.885 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 | 345.93 | 345.93 | 345.93 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16653 | 0.16653 | 0.16653 | 0.0 | 0.05 Output | 0.00020929 | 0.00020929 | 0.00020929 | 0.0 | 0.00 Modify | 0.4075 | 0.4075 | 0.4075 | 0.0 | 0.12 Other | | 0.07177 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515992.0 ave 515992 max 515992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515992 Ave neighs/atom = 257.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.001180804815, Press = 0.789778712430736 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -25228.952 -25228.952 -25293.956 -25293.956 251.57093 251.57093 14938.271 14938.271 -2197.523 -2197.523 28000 -25225.094 -25225.094 -25290.998 -25290.998 255.05306 255.05306 14934.236 14934.236 549.85358 549.85358 Loop time of 347.54 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.539 hours/ns, 2.877 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 | 346.89 | 346.89 | 346.89 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1679 | 0.1679 | 0.1679 | 0.0 | 0.05 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.40941 | 0.40941 | 0.40941 | 0.0 | 0.12 Other | | 0.07129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515992.0 ave 515992 max 515992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515992 Ave neighs/atom = 257.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.993172887504, Press = 0.771052539600357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -25225.094 -25225.094 -25290.998 -25290.998 255.05306 255.05306 14934.236 14934.236 549.85358 549.85358 29000 -25225.908 -25225.908 -25290.92 -25290.92 251.60196 251.60196 14934.493 14934.493 529.83983 529.83983 Loop time of 342.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.265 hours/ns, 2.916 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 | 342.31 | 342.31 | 342.31 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16511 | 0.16511 | 0.16511 | 0.0 | 0.05 Output | 0.00020622 | 0.00020622 | 0.00020622 | 0.0 | 0.00 Modify | 0.40413 | 0.40413 | 0.40413 | 0.0 | 0.12 Other | | 0.07093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515992.0 ave 515992 max 515992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515992 Ave neighs/atom = 257.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002100674749, Press = -0.395166345992022 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -25225.908 -25225.908 -25290.92 -25290.92 251.60196 251.60196 14934.493 14934.493 529.83983 529.83983 30000 -25226.989 -25226.989 -25292.183 -25292.183 252.3075 252.3075 14930.931 14930.931 1826.0708 1826.0708 Loop time of 343.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.373 hours/ns, 2.913 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 | 342.7 | 342.7 | 342.7 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16493 | 0.16493 | 0.16493 | 0.0 | 0.05 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.4028 | 0.4028 | 0.4028 | 0.0 | 0.12 Other | | 0.07162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515996.0 ave 515996 max 515996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515996 Ave neighs/atom = 257.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.976718011948, Press = -0.847242830030965 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -25226.989 -25226.989 -25292.183 -25292.183 252.3075 252.3075 14930.931 14930.931 1826.0708 1826.0708 31000 -25224.728 -25224.728 -25290.652 -25290.652 255.13289 255.13289 14933.764 14933.764 1095.0475 1095.0475 Loop time of 348.256 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.738 hours/ns, 2.871 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 | 347.6 | 347.6 | 347.6 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16883 | 0.16883 | 0.16883 | 0.0 | 0.05 Output | 0.00018784 | 0.00018784 | 0.00018784 | 0.0 | 0.00 Modify | 0.41817 | 0.41817 | 0.41817 | 0.0 | 0.12 Other | | 0.07216 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515992.0 ave 515992 max 515992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515992 Ave neighs/atom = 257.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.029781455155, Press = -0.575509005543504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -25224.728 -25224.728 -25290.652 -25290.652 255.13289 255.13289 14933.764 14933.764 1095.0475 1095.0475 32000 -25223.67 -25223.67 -25290.251 -25290.251 257.67696 257.67696 14938.383 14938.383 -741.86003 -741.86003 Loop time of 344.889 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.802 hours/ns, 2.899 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 | 344.24 | 344.24 | 344.24 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16691 | 0.16691 | 0.16691 | 0.0 | 0.05 Output | 0.00025221 | 0.00025221 | 0.00025221 | 0.0 | 0.00 Modify | 0.4059 | 0.4059 | 0.4059 | 0.0 | 0.12 Other | | 0.07117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515990.0 ave 515990 max 515990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515990 Ave neighs/atom = 257.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028345631333, Press = -1.10975144315764 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -25223.67 -25223.67 -25290.251 -25290.251 257.67696 257.67696 14938.383 14938.383 -741.86003 -741.86003 33000 -25226.877 -25226.877 -25293.851 -25293.851 259.19801 259.19801 14932.457 14932.457 1061.4759 1061.4759 Loop time of 342.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.264 hours/ns, 2.916 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 | 342.31 | 342.31 | 342.31 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16451 | 0.16451 | 0.16451 | 0.0 | 0.05 Output | 0.0001557 | 0.0001557 | 0.0001557 | 0.0 | 0.00 Modify | 0.40246 | 0.40246 | 0.40246 | 0.0 | 0.12 Other | | 0.07179 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515984.0 ave 515984 max 515984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515984 Ave neighs/atom = 257.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.073248190962, Press = -0.600329619514474 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -25226.877 -25226.877 -25293.851 -25293.851 259.19801 259.19801 14932.457 14932.457 1061.4759 1061.4759 34000 -25224.186 -25224.186 -25290.009 -25290.009 254.74127 254.74127 14940.338 14940.338 -1638.9093 -1638.9093 Loop time of 343.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.402 hours/ns, 2.912 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 | 342.81 | 342.81 | 342.81 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.05 Output | 0.00015548 | 0.00015548 | 0.00015548 | 0.0 | 0.00 Modify | 0.40102 | 0.40102 | 0.40102 | 0.0 | 0.12 Other | | 0.07107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515984.0 ave 515984 max 515984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515984 Ave neighs/atom = 257.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.135971457268, Press = -5.74666609179073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -25224.186 -25224.186 -25290.009 -25290.009 254.74127 254.74127 14940.338 14940.338 -1638.9093 -1638.9093 35000 -25228.643 -25228.643 -25292.293 -25292.293 246.33171 246.33171 14948.69 14948.69 -6660.2298 -6660.2298 Loop time of 344.087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.580 hours/ns, 2.906 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 | 343.44 | 343.44 | 343.44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.05 Output | 0.00020219 | 0.00020219 | 0.00020219 | 0.0 | 0.00 Modify | 0.40704 | 0.40704 | 0.40704 | 0.0 | 0.12 Other | | 0.07131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515974.0 ave 515974 max 515974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515974 Ave neighs/atom = 257.98700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.119040224667, Press = -5.26196153846497 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -25228.643 -25228.643 -25292.293 -25292.293 246.33171 246.33171 14948.69 14948.69 -6660.2298 -6660.2298 36000 -25225.407 -25225.407 -25291.505 -25291.505 255.80666 255.80666 14951.199 14951.199 -7499.3326 -7499.3326 Loop time of 343.534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.426 hours/ns, 2.911 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 | 342.9 | 342.9 | 342.9 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16544 | 0.16544 | 0.16544 | 0.0 | 0.05 Output | 0.00019771 | 0.00019771 | 0.00019771 | 0.0 | 0.00 Modify | 0.40221 | 0.40221 | 0.40221 | 0.0 | 0.12 Other | | 0.07062 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515986.0 ave 515986 max 515986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515986 Ave neighs/atom = 257.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.074306083556, Press = -1.80798578416967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -25225.407 -25225.407 -25291.505 -25291.505 255.80666 255.80666 14951.199 14951.199 -7499.3326 -7499.3326 37000 -25226.246 -25226.246 -25291.84 -25291.84 253.85565 253.85565 14937.574 14937.574 -798.92058 -798.92058 Loop time of 343.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.391 hours/ns, 2.912 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 | 342.76 | 342.76 | 342.76 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16533 | 0.16533 | 0.16533 | 0.0 | 0.05 Output | 0.00015277 | 0.00015277 | 0.00015277 | 0.0 | 0.00 Modify | 0.40777 | 0.40777 | 0.40777 | 0.0 | 0.12 Other | | 0.07164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515974.0 ave 515974 max 515974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515974 Ave neighs/atom = 257.98700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.07315634878, Press = 0.982503086363553 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -25226.246 -25226.246 -25291.84 -25291.84 253.85565 253.85565 14937.574 14937.574 -798.92058 -798.92058 38000 -25224.103 -25224.103 -25291.11 -25291.11 259.32426 259.32426 14927.355 14927.355 4502.1193 4502.1193 Loop time of 341.238 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.788 hours/ns, 2.931 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 | 340.61 | 340.61 | 340.61 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16377 | 0.16377 | 0.16377 | 0.0 | 0.05 Output | 0.0001541 | 0.0001541 | 0.0001541 | 0.0 | 0.00 Modify | 0.39732 | 0.39732 | 0.39732 | 0.0 | 0.12 Other | | 0.07033 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009.00 ave 7009 max 7009 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: 515974.0 ave 515974 max 515974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515974 Ave neighs/atom = 257.98700 Neighbor list builds = 0 Dangerous builds = 0 14935.7699435716 LAMMPS calculation completed